 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.22  15:10:03
 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  0.396  0.677  0.505-  42 1.82  51 1.91
   2  0.106  0.435  0.545-  94 1.59  59 1.61  41 1.63  77 1.64
   3  0.006  0.235  0.101-  56 1.57  74 1.58  92 1.60  38 1.76
   4  0.672  0.746  0.578-  95 1.62  60 1.64  78 1.66
   5  0.441  0.324  0.438- 103 1.59  79 1.62  71 1.63  48 1.64
   6  0.333  0.882  0.775-  57 1.58  75 1.62  39 1.63  93 1.64
   7  0.888  0.558  0.223-  69 1.60  83 1.60  55 1.63 109 1.64
   8  0.670  0.118  0.221-  47 1.59  85 1.59 106 1.61  73 1.70
   9  0.986  0.762  0.902-  72 1.60 105 1.61  80 1.62  46 1.63
  10  0.188  0.981  0.889-  57 1.69  46 1.72  98 1.75  82 1.77
  11  0.759  0.743  0.908-  80 1.66  97 1.76  62 1.77  44 1.78
  12  0.004  0.783  0.132- 105 1.70  69 1.71  90 1.75  45 1.85
  13  0.240  0.239  0.110-  74 1.69  54 1.74 108 1.75  67 1.77
  14  0.008  0.223  0.885-  92 1.70  53 1.72  58 1.76  89 1.77
  15  0.892  0.345  0.235-  83 1.70  56 1.71  47 1.74  99 1.82
  16  0.456  0.121  0.194-  85 1.70  64 1.72  96 1.77  49 1.78
  17  0.331  0.436  0.759-  66 1.71  87 1.73  40 1.74 102 1.76
  18  0.664  0.105  0.431- 106 1.71  91 1.73  70 1.75  43 1.77
  19  0.338  0.884  0.551-  93 1.67  86 1.75  61 1.76  51 1.89
  20  0.681  0.570  0.229-  55 1.68  88 1.74  63 1.77 100 1.79
  21  0.552  0.890  0.796-  75 1.67  68 1.76  50 1.77 107 1.77
  22  0.117  0.662  0.771-  72 1.66  39 1.72  76 1.79 101 1.81
  23  0.874  0.538  0.454- 109 1.67  52 1.77  65 1.77  84 1.80
  24  0.113  0.438  0.772-  76 1.49  58 1.52  40 1.53  94 1.58
  25  0.449  0.111  0.430-  96 1.50  61 1.52  43 1.52  79 1.59
  26  0.657  0.542  0.464- 100 1.49  84 1.51  60 1.56  48 1.57
  27  0.105  0.654  0.541- 101 1.50  65 1.52  86 1.52  41 1.61
  28  0.457  0.351  0.209-  88 1.51  67 1.51  49 1.51 103 1.59
  29  0.560  0.668  0.786-  62 1.51  87 1.51  50 1.51  95 1.59
  30  0.890  0.331  0.458-  99 1.50  91 1.51  52 1.53  59 1.58
  31  0.223  0.008  0.121-  98 1.51  90 1.51  64 1.54  54 1.54
  32  0.311  0.425  0.530-  42 1.50 102 1.51  71 1.56  77 1.57
  33  0.563  0.887  0.561- 107 1.49  70 1.49  51 1.57  78 1.58
  34  0.246  0.228  0.885-  82 1.51 108 1.53  53 1.53  66 1.54
  35  0.778  0.792  0.133-  45 1.50  97 1.51  63 1.51  81 1.63
  36  0.784  0.984  0.882-  89 1.50  44 1.50  68 1.51 104 1.61
  37  0.798  0.014  0.102-  73 1.49  38 1.51  81 1.56 104 1.56
  38  0.923  0.086  0.102-  37 1.51   3 1.76
  39  0.259  0.745  0.763-   6 1.63  22 1.72
  40  0.227  0.462  0.806-  24 1.53  17 1.74
  41  0.130  0.556  0.501-  27 1.61   2 1.63
  42  0.395  0.542  0.499-  32 1.50   1 1.82
  43  0.568  0.151  0.461-  25 1.52  18 1.77
  44  0.787  0.876  0.860-  36 1.50  11 1.78
  45  0.899  0.830  0.144-  35 1.50  12 1.85
  46  0.047  0.897  0.879-   9 1.63  10 1.72
  47  0.751  0.248  0.248-   8 1.59  15 1.74
  48  0.555  0.422  0.489-  26 1.57   5 1.64
  49  0.477  0.258  0.167-  28 1.51  16 1.78
  50  0.528  0.753  0.824-  29 1.51  21 1.77
  51  0.441  0.835  0.522-  33 1.57  19 1.89   1 1.91
  52  0.856  0.412  0.506-  30 1.53  23 1.77
  53  0.130  0.217  0.881-  34 1.53  14 1.72
  54  0.221  0.115  0.162-  31 1.54  13 1.74
  55  0.779  0.551  0.172-   7 1.63  20 1.68
  56  0.957  0.274  0.188-   3 1.57  15 1.71
  57  0.266  0.932  0.833-   6 1.58  10 1.69
  58  0.022  0.316  0.792-  24 1.52  14 1.76
  59  0.983  0.332  0.523-  30 1.58   2 1.61
  60  0.627  0.625  0.521-  26 1.56   4 1.64
  61  0.367  0.996  0.470-  25 1.52  19 1.76
  62  0.629  0.646  0.857-  29 1.51  11 1.77
  63  0.701  0.708  0.208-  35 1.51  20 1.77
  64  0.332  0.015  0.151-  31 1.54  16 1.72
  65  0.009  0.646  0.484-  27 1.52  23 1.77
  66  0.330  0.328  0.823-  34 1.54  17 1.71
  67  0.348  0.342  0.181-  28 1.51  13 1.77
  68  0.687  0.987  0.836-  36 1.51  21 1.76
  69  0.986  0.687  0.219-   7 1.60  12 1.71
  70  0.639  1.000  0.517-  33 1.49  18 1.75
  71  0.334  0.337  0.474-  32 1.56   5 1.63
  72  0.035  0.700  0.832-   9 1.60  22 1.66
  73  0.736  0.069  0.146-  37 1.49   8 1.70
  74  0.127  0.256  0.119-   3 1.58  13 1.69
  75  0.449  0.916  0.829-   6 1.62  21 1.67
  76  0.082  0.523  0.810-  24 1.49  22 1.79
  77  0.192  0.397  0.497-  32 1.57   2 1.64
  78  0.603  0.801  0.525-  33 1.58   4 1.66
  79  0.417  0.201  0.474-  25 1.59   5 1.62
  80  0.854  0.705  0.880-   9 1.62  11 1.66
  81  0.762  0.901  0.157-  37 1.56  35 1.63
  82  0.240  0.121  0.844-  34 1.51  10 1.77
  83  0.923  0.469  0.179-   7 1.60  15 1.70
  84  0.761  0.554  0.507-  26 1.51  23 1.80
  85  0.564  0.099  0.162-   8 1.59  16 1.70
  86  0.212  0.764  0.518-  27 1.52  19 1.75
  87  0.460  0.558  0.755-  29 1.51  17 1.73
  88  0.550  0.469  0.187-  28 1.51  20 1.74
  89  0.892  0.089  0.860-  36 1.50  14 1.77
  90  0.126  0.905  0.168-  31 1.51  12 1.75
  91  0.797  0.209  0.463-  30 1.51  18 1.73
  92  0.984  0.266  0.996-   3 1.60  14 1.70
  93  0.364  0.934  0.664-   6 1.64  19 1.67
  94  0.127  0.450  0.658-  24 1.58   2 1.59
  95  0.635  0.719  0.691-  29 1.59   4 1.62
  96  0.440  0.116  0.322-  25 1.50  16 1.77
  97  0.733  0.755  0.032-  35 1.51  11 1.76
  98  0.219  0.008  0.012-  31 1.51  10 1.75
  99  0.942  0.370  0.358-  30 1.50  15 1.82
 100  0.659  0.563  0.358-  26 1.49  20 1.79
 101  0.075  0.633  0.646-  27 1.50  22 1.81
 102  0.305  0.398  0.636-  32 1.51  17 1.76
 103  0.454  0.338  0.324-  28 1.59   5 1.59
 104  0.754  0.980  0.997-  37 1.56  36 1.61
 105  0.004  0.744  0.015-   9 1.61  12 1.70
 106  0.641  0.043  0.318-   8 1.61  18 1.71
 107  0.568  0.891  0.669-  33 1.49  21 1.77
 108  0.288  0.253  0.989-  34 1.53  13 1.75
 109  0.847  0.522  0.335-   7 1.64  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    19.5931327218
 B/A-ratio  =     0.7041139556
 C/A-ratio  =     1.8444637889
 COS(alpha) =     0.0022783067
 COS(beta)  =     0.6656875129
 COS(gamma) =     0.7116414458
  
  Lattice vectors:
  
 A1 = (  -7.1984294957, -11.8186247350, -13.8706009972)
 A2 = (  -0.1835208594,   0.0254738408, -13.7945539513)
 A3 = (  -7.2560650274, -35.4028457488,  -0.0511860454)


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 :    2239.9331

  direct lattice vectors                    reciprocal lattice vectors
    13.788660881  0.129449978  0.176955092     0.072143130  0.041707663 -0.000882762
    -6.773752245 11.714648597 -0.100908046    -0.000799226  0.084902516  0.000167419
     0.183520859 -0.025473841 13.794553951    -0.000931291  0.000086046  0.072504925

  length of vectors
    13.790403885 13.532438571 13.795798184     0.083336304  0.084906442  0.072510957

  position of ions in fractional coordinates (direct lattice)
     0.396111464  0.677259095  0.505448513
     0.105887005  0.435109234  0.544890118
     0.005755239  0.234676719  0.101346034
     0.672326017  0.745613322  0.578047624
     0.440896328  0.324450182  0.438114907
     0.333132158  0.882016477  0.774956379
     0.888335485  0.557588836  0.222778598
     0.669768536  0.118467484  0.221308760
     0.986455789  0.761876295  0.902099913
     0.188333357  0.981140248  0.889042263
     0.758920169  0.742786069  0.907734013
     0.004423303  0.783412334  0.132002170
     0.240345038  0.239141437  0.109875802
     0.008085735  0.222738477  0.885137312
     0.892287440  0.344889197  0.234825208
     0.456265326  0.120678424  0.194080655
     0.331215867  0.436302587  0.759367766
     0.664384650  0.104995536  0.430848793
     0.337772904  0.884348654  0.550577242
     0.680517838  0.569834144  0.228978892
     0.551552173  0.889926754  0.796363814
     0.116896949  0.661893189  0.771331412
     0.873641669  0.538175817  0.453820960
     0.112667302  0.437683864  0.772113185
     0.449041010  0.111498882  0.429816080
     0.656693223  0.542044732  0.464186322
     0.105409158  0.654277728  0.540810935
     0.457315972  0.351047101  0.209430906
     0.560195754  0.667610127  0.785887045
     0.889801740  0.330794748  0.457537090
     0.222558478  0.008472020  0.121461328
     0.310786991  0.424628513  0.529842599
     0.563355977  0.887202969  0.561166304
     0.245931455  0.227571311  0.885483328
     0.778141550  0.791767469  0.132593388
     0.783596145  0.983882134  0.882232922
     0.797918287  0.014182216  0.101764256
     0.923168072  0.085552397  0.101591158
     0.259490201  0.744521262  0.762847528
     0.226761188  0.461585853  0.805999940
     0.129906234  0.556149148  0.500840737
     0.395220703  0.542254220  0.498817833
     0.567658174  0.150899971  0.461360020
     0.787042471  0.876397878  0.860072775
     0.899106255  0.829617404  0.143557396
     0.046692680  0.897027615  0.878553871
     0.750891764  0.247846802  0.247834927
     0.555104184  0.421870124  0.489098807
     0.477260518  0.258340100  0.167356990
     0.527707650  0.752776897  0.824252561
     0.441370340  0.834513742  0.522282745
     0.856304220  0.412015085  0.506227716
     0.130281316  0.217110642  0.880642318
     0.220907590  0.114517607  0.161759822
     0.779428779  0.550535828  0.171961263
     0.956661024  0.274033322  0.187639417
     0.266223703  0.931504799  0.832917374
     0.022262368  0.316377823  0.791834845
     0.982971902  0.332206292  0.523238479
     0.627390431  0.624721985  0.520511476
     0.366734255  0.995521133  0.469967031
     0.629022214  0.646265745  0.856787226
     0.700932166  0.707564112  0.207850003
     0.331979040  0.014712325  0.151141703
     0.008982683  0.646059555  0.483784073
     0.329858181  0.328112133  0.822521473
     0.348462619  0.342381508  0.181132347
     0.686966829  0.986522403  0.835524750
     0.985800842  0.687157116  0.219237115
     0.638612918  0.999898918  0.516541915
     0.334096228  0.337051362  0.473979139
     0.034625306  0.699954583  0.832251837
     0.736107270  0.068832961  0.146383722
     0.127029737  0.256023043  0.118764053
     0.448812449  0.915964115  0.828821403
     0.082214119  0.522903728  0.810216998
     0.192212318  0.396823779  0.496591836
     0.602861880  0.800751733  0.524977075
     0.417248521  0.201105620  0.474390422
     0.854477605  0.705434212  0.880275853
     0.762214099  0.901408062  0.156804986
     0.240006971  0.120896835  0.844498645
     0.922859675  0.468588839  0.179061086
     0.761426526  0.553648972  0.506683115
     0.564495202  0.099065104  0.162105575
     0.212262194  0.764489329  0.518144606
     0.460112836  0.558159590  0.754940821
     0.550167673  0.469108772  0.186978103
     0.892373366  0.088550824  0.859660160
     0.125613540  0.905404918  0.167532476
     0.796510926  0.209258646  0.462906741
     0.984361535  0.265660089  0.995641529
     0.363947562  0.933581141  0.664444687
     0.127167567  0.449797411  0.658441652
     0.634901667  0.719487742  0.690897191
     0.440416625  0.115721527  0.321994625
     0.733208964  0.755450814  0.031678470
     0.218807250  0.007631128  0.012308715
     0.941519162  0.369842913  0.358409807
     0.659476519  0.563202930  0.357901660
     0.074712664  0.632934945  0.646378229
     0.305143832  0.397702762  0.636171092
     0.454381198  0.338222373  0.323742377
     0.754080432  0.980313678  0.996599317
     0.003792972  0.744388272  0.014512965
     0.640682711  0.043455709  0.318479042
     0.567609195  0.891165674  0.668918396
     0.287824666  0.253264100  0.989350329
     0.847196158  0.521685965  0.335405874

  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)
     0.072143130  0.041707663 -0.000882762     1.000000000 -0.000000000  0.000000000
    -0.000799226  0.084902516  0.000167419     0.000000000  1.000000000  0.000000000
    -0.000931291  0.000086046  0.072504925     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083336304  0.084906442  0.072510957

  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 = 592704
   max r-space proj   IRMAX =   2752   max aug-charges    IRDMAX=   9955
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.13, 10.32, 10.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.25, 20.64, 20.24 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.  27.54 27.03 27.55*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=  -0.435E-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.               =      20.55       138.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.147311  2.168104 17.909665  1.316323
  Thomas-Fermi vector in A             =   2.283992
 
 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 :     2239.93
      direct lattice vectors                 reciprocal lattice vectors
    13.788660881  0.129449978  0.176955092     0.072143130  0.041707663 -0.000882762
    -6.773752245 11.714648597 -0.100908046    -0.000799226  0.084902516  0.000167419
     0.183520859 -0.025473841 13.794553951    -0.000931291  0.000086046  0.072504925

  length of vectors
    13.790403885 13.532438571 13.795798184     0.083336304  0.084906442  0.072510957


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2240.31
      direct lattice vectors                 reciprocal lattice vectors
    13.789717501  0.129327632  0.176708696     0.072137939  0.041706489 -0.000880584
    -6.774403580 11.715264948 -0.101002885    -0.000798391  0.084898502  0.000169031
     0.183279909 -0.025742265 13.795180396    -0.000929893  0.000087356  0.072501602

  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) 
   0.39611146  0.67725910  0.50544851
   0.10588700  0.43510923  0.54489012
   0.00575524  0.23467672  0.10134603
   0.67232602  0.74561332  0.57804762
   0.44089633  0.32445018  0.43811491
   0.33313216  0.88201648  0.77495638
   0.88833548  0.55758884  0.22277860
   0.66976854  0.11846748  0.22130876
   0.98645579  0.76187629  0.90209991
   0.18833336  0.98114025  0.88904226
   0.75892017  0.74278607  0.90773401
   0.00442330  0.78341233  0.13200217
   0.24034504  0.23914144  0.10987580
   0.00808574  0.22273848  0.88513731
   0.89228744  0.34488920  0.23482521
   0.45626533  0.12067842  0.19408066
   0.33121587  0.43630259  0.75936777
   0.66438465  0.10499554  0.43084879
   0.33777290  0.88434865  0.55057724
   0.68051784  0.56983414  0.22897889
   0.55155217  0.88992675  0.79636381
   0.11689695  0.66189319  0.77133141
   0.87364167  0.53817582  0.45382096
   0.11266730  0.43768386  0.77211318
   0.44904101  0.11149888  0.42981608
   0.65669322  0.54204473  0.46418632
   0.10540916  0.65427773  0.54081093
   0.45731597  0.35104710  0.20943091
   0.56019575  0.66761013  0.78588704
   0.88980174  0.33079475  0.45753709
   0.22255848  0.00847202  0.12146133
   0.31078699  0.42462851  0.52984260
   0.56335598  0.88720297  0.56116630
   0.24593145  0.22757131  0.88548333
   0.77814155  0.79176747  0.13259339
   0.78359614  0.98388213  0.88223292
   0.79791829  0.01418222  0.10176426
   0.92316807  0.08555240  0.10159116
   0.25949020  0.74452126  0.76284753
   0.22676119  0.46158585  0.80599994
   0.12990623  0.55614915  0.50084074
   0.39522070  0.54225422  0.49881783
   0.56765817  0.15089997  0.46136002
   0.78704247  0.87639788  0.86007278
   0.89910625  0.82961740  0.14355740
   0.04669268  0.89702762  0.87855387
   0.75089176  0.24784680  0.24783493
   0.55510418  0.42187012  0.48909881
   0.47726052  0.25834010  0.16735699
   0.52770765  0.75277690  0.82425256
   0.44137034  0.83451374  0.52228275
   0.85630422  0.41201509  0.50622772
   0.13028132  0.21711064  0.88064232
   0.22090759  0.11451761  0.16175982
   0.77942878  0.55053583  0.17196126
   0.95666102  0.27403332  0.18763942
   0.26622370  0.93150480  0.83291737
   0.02226237  0.31637782  0.79183485
   0.98297190  0.33220629  0.52323848
   0.62739043  0.62472198  0.52051148
   0.36673425  0.99552113  0.46996703
   0.62902221  0.64626574  0.85678723
   0.70093217  0.70756411  0.20785000
   0.33197904  0.01471233  0.15114170
   0.00898268  0.64605955  0.48378407
   0.32985818  0.32811213  0.82252147
   0.34846262  0.34238151  0.18113235
   0.68696683  0.98652240  0.83552475
   0.98580084  0.68715712  0.21923712
   0.63861292  0.99989892  0.51654191
   0.33409623  0.33705136  0.47397914
   0.03462531  0.69995458  0.83225184
   0.73610727  0.06883296  0.14638372
   0.12702974  0.25602304  0.11876405
   0.44881245  0.91596411  0.82882140
   0.08221412  0.52290373  0.81021700
   0.19221232  0.39682378  0.49659184
   0.60286188  0.80075173  0.52497707
   0.41724852  0.20110562  0.47439042
   0.85447760  0.70543421  0.88027585
   0.76221410  0.90140806  0.15680499
   0.24000697  0.12089684  0.84449864
   0.92285968  0.46858884  0.17906109
   0.76142653  0.55364897  0.50668311
   0.56449520  0.09906510  0.16210557
   0.21226219  0.76448933  0.51814461
   0.46011284  0.55815959  0.75494082
   0.55016767  0.46910877  0.18697810
   0.89237337  0.08855082  0.85966016
   0.12561354  0.90540492  0.16753248
   0.79651093  0.20925865  0.46290674
   0.98436154  0.26566009  0.99564153
   0.36394756  0.93358114  0.66444469
   0.12716757  0.44979741  0.65844165
   0.63490167  0.71948774  0.69089719
   0.44041662  0.11572153  0.32199463
   0.73320896  0.75545081  0.03167847
   0.21880725  0.00763113  0.01230872
   0.94151916  0.36984291  0.35840981
   0.65947652  0.56320293  0.35790166
   0.07471266  0.63293495  0.64637823
   0.30514383  0.39770276  0.63617109
   0.45438120  0.33822237  0.32374238
   0.75408043  0.98031368  0.99659932
   0.00379297  0.74438827  0.01451297
   0.64068271  0.04345571  0.31847904
   0.56760919  0.89116567  0.66891840
   0.28782467  0.25326410  0.98935033
   0.84719616  0.52168596  0.33540587
 
 position of ions in cartesian coordinates  (Angst):
   0.96702167  7.97225322  6.97418983
  -1.38728345  5.09697841  7.49134735
  -1.49168580  2.74731864  1.37536099
   4.32595933  8.80690555  8.01764226
   3.96202803  3.84673342  6.08887894
  -1.23889407 10.35589592 10.66012446
   8.51287264  6.64127726  3.17406168
   8.47335660  1.46886889  3.15942026
   8.60669724  9.02982980 12.54174485
  -3.88597836 11.49544566 12.19826306
   5.59963217  8.77659651 12.58112751
  -5.22142448  9.17461020  1.74264118
   1.71431588  2.82977160  1.53408666
  -1.23484263  2.58780183 12.18902911
  10.01035027  4.14978044  3.36240171
   5.50945996  1.46782489  2.74581712
   1.75097747  5.13466336 10.48972351
   8.52883063  1.30501501  6.05033828
  -1.23188024 10.38953310  7.56550022
   5.56553678  6.75766680  3.22158192
   1.72317189 10.47629118 10.99328279
  -2.73009268  7.74932966 10.59406794
   8.48416466  6.40607292  6.36054679
  -1.26953197  5.12222876 10.62672822
   5.51528863  1.35334950  5.99733006
   5.46843131  6.42304788  6.46475180
  -2.87921401  7.66450235  7.41287642
   3.96630370  4.16625796  2.93450685
   3.34635035  7.87331580 10.87272350
  10.11242038  3.97867382  6.43559517
   3.03368670  0.12496284  1.71403281
   1.50624525  5.00110805  7.32108922
   1.86121714 10.45190238  7.75120164
   2.01205841  2.67519710 12.23540259
   5.39062694  9.37263042  1.88686704
   4.30207584 11.60479611 12.20938935
  10.92483372  0.26683786  1.54355713
  12.16838483  1.11913244  1.55613108
  -1.32518175  8.73596330 10.49393130
   0.14798271  5.41613838 11.11195848
  -1.88406881  6.51914986  6.87574221
   1.86801198  6.39077214  6.89618801
   6.88975623  1.82947086  6.44947867
   5.07360094 10.34666645 11.91515588
   6.80419427  9.83140868  2.05569661
  -5.27118033 10.49202752 12.03700398
   8.72042195  2.99432780  3.52663666
   4.88625949  5.00145925  6.80255830
   4.86156509  3.08388163  2.36700012
   2.32852517  8.86583168 11.38761573
   0.52896639  9.81986607  7.19855109
   9.10930375  4.92456494  7.09313730
   0.48736741  2.53780645 12.14921370
   2.29999224  1.36600936  2.25893956
   7.04964430  6.54585029  2.45449932
  11.36927636  3.32926392  2.73003594
  -2.48605665 10.92549644 11.44283697
  -1.69077854  3.68896581 10.89502287
  11.39960826  4.00559678  7.35826103
   4.51468666  7.38635477  7.22820409
  -1.60039049 11.69768212  6.44742496
   4.45296829  7.63037735 11.86509289
   4.91019676  8.37430585  2.91983268
   4.50562641  0.21147424  2.14219317
  -4.16360372  7.55719963  6.60998242
   2.47670215  3.86546570 11.37157777
   2.51886694  4.05137340  2.52575312
   2.94323053 11.62440710 11.54770547
   8.97847603  8.17183123  3.12938101
   2.12734564 11.78297457  7.13757328
   2.41062223  3.97961295  6.56343964
  -4.11114675  8.18300357 11.41603895
   9.71054056  0.89791406  2.14261029
   0.03912898  3.01263860  1.63494091
   0.13611470 10.76718323 11.42021306
  -2.25970598  6.11563670 11.13836511
   0.05349946  4.66088291  6.84423311
   2.98490841  9.44519244  7.26770176
   4.47811925  2.39780994  6.59754535
   7.16521432  8.35210201 12.22303291
   4.43277383 10.65435287  2.20697318
   2.64543264  1.42582022 11.67975311
   9.58375585  5.60425637  2.58608815
   6.84175810  6.57146264  7.06833823
   7.14234019  1.22945732  2.32606793
  -2.15655955  8.97000205  7.10799148
   2.70205247  6.57897381 10.43916841
   4.44276326  5.56190056  2.62929765
  11.86257795  1.13096065 12.00760297
  -4.37020039 10.61849343  2.24190110
   9.65030587  2.54270782  6.50542280
  11.95623276  3.21417735 13.88181134
  -1.18355838 10.96676205  9.13591461
  -1.17250799  5.26890741  9.06002366
   4.00760612  8.49313427  9.57036556
   5.34797926  1.40444651  4.50802896
   4.99854677  8.94394773  0.49050436
   2.96762650  0.11740703  0.20774225
  10.54283985  4.44532932  5.07338990
   5.34398339  6.67397650  4.99695977
  -3.13853303  7.40781629  8.86585191
   1.63033551  4.68224325  8.78956180
   4.03368717  4.01272893  4.51215740
   3.94025414 11.55625874 13.78215988
  -4.98733830  8.72036833  0.12575630
   8.59824597  0.58389184  4.50226336
   1.91279569 10.49612979  9.23794645
   2.43473487  2.97895627 13.67302214
   8.20948303  6.21249320  4.72404778
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74761

 maximum and minimum number of plane-waves per node :      1874     1863

 maximum number of plane-waves:     74761
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   27
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -27


 real space projection operators:
  total allocation   :      44857.93 KBytes
  max/ min on nodes  :       1652.32        957.02


 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    55488. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7101. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
     INWAV:  cpu time      2.8708: real time      2.8847
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166375 points

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


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


 Maximum index for non-local projection operator          405
 Maximum index for augmentation-charges          350 (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      0.0034


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




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


    POTLOK:  cpu time      0.5128: real time      0.5149
    SETDIJ:  cpu time      2.0330: real time      2.0380
    TRIAL :  cpu time      4.4346: real time      4.4491
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      6.9895: real time      7.0114

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.1002755E+04  (-0.2437014E-04)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0659814 magnetization       0.0627861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.55067506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85247161
  PAW double counting   =     84699.20640432   -92133.29983561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92593621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75542020 eV

  energy without entropy =    -1002.75542020  energy(sigma->0) =    -1002.75542020


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




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


    TRIAL :  cpu time      3.4106: real time      3.4187
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4130: real time      3.4212

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) :-0.1002203E-04  (-0.1002396E-04)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0659814 magnetization       0.0627861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.55067506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85247161
  PAW double counting   =     84699.20640432   -92133.29983561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92594623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75543022 eV

  energy without entropy =    -1002.75543022  energy(sigma->0) =    -1002.75543022


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




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


    TRIAL :  cpu time      4.6598: real time      4.6709
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.6608: real time      4.6721

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1202410E-05  (-0.1199972E-05)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0659814 magnetization       0.0627861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.55067506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85247161
  PAW double counting   =     84699.20640432   -92133.29983561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92594743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75543143 eV

  energy without entropy =    -1002.75543143  energy(sigma->0) =    -1002.75543143


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




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


    TRIAL :  cpu time      3.2178: real time      3.2254
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2191: real time      3.2268

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.2088200E-06  (-0.2104362E-06)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0659814 magnetization       0.0627861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.55067506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85247161
  PAW double counting   =     84699.20640432   -92133.29983561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92594764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75543163 eV

  energy without entropy =    -1002.75543163  energy(sigma->0) =    -1002.75543163


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




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


    TRIAL :  cpu time      2.5144: real time      2.5204
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      2.6902: real time      2.6966

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.3691821E-07  (-0.3795293E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0682122 magnetization       0.0628329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.55067506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85247161
  PAW double counting   =     84699.20640432   -92133.29983561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92594768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75543167 eV

  energy without entropy =    -1002.75543167  energy(sigma->0) =    -1002.75543167


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




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


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.9747: real time      1.9793
    TRIAL :  cpu time      2.6845: real time      2.6918
    CORREC:  cpu time      3.7154: real time      3.7250
    CHARGE:  cpu time      0.1730: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      9.0135: real time      9.0368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323706E-04  (-0.7244442E-05)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0687890 magnetization       0.0628333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.20309208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84180231
  PAW double counting   =     84698.47833384   -92132.66549034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.16914941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75544491 eV

  energy without entropy =    -1002.75544491  energy(sigma->0) =    -1002.75544491


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




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


    POTLOK:  cpu time      0.4304: real time      0.4315
    SETDIJ:  cpu time      2.0873: real time      2.0922
    TRIAL :  cpu time      2.6781: real time      2.6847
    CORREC:  cpu time      3.7416: real time      3.7557
    CHARGE:  cpu time      0.1750: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      9.1134: real time      9.1408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7003648E-05  (-0.7244857E-06)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0684107 magnetization       0.0628327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.33455090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84682824
  PAW double counting   =     84698.62016370   -92132.86937897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98066474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545191 eV

  energy without entropy =    -1002.75545191  energy(sigma->0) =    -1002.75545191


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




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


    POTLOK:  cpu time      0.4462: real time      0.4472
    SETDIJ:  cpu time      2.1134: real time      2.1183
    TRIAL :  cpu time      2.6629: real time      2.6695
    CORREC:  cpu time      3.1711: real time      3.1786
    CHARGE:  cpu time      0.1735: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      8.5683: real time      8.5891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033273E-05  ( 0.1147485E-06)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683532 magnetization       0.0628322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.31626551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84595089
  PAW double counting   =     84698.59911222   -92132.82001462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.02638669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545294 eV

  energy without entropy =    -1002.75545294  energy(sigma->0) =    -1002.75545294


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




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


    POTLOK:  cpu time      0.4469: real time      0.4479
    SETDIJ:  cpu time      2.1345: real time      2.1396
    TRIAL :  cpu time      2.6701: real time      2.6767
    CORREC:  cpu time      3.1210: real time      3.1283
    CHARGE:  cpu time      0.1762: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      8.5496: real time      8.5706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8403877E-06  ( 0.3462381E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683674 magnetization       0.0628318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.32317883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84615014
  PAW double counting   =     84698.60523395   -92132.82306470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.02274510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545379 eV

  energy without entropy =    -1002.75545379  energy(sigma->0) =    -1002.75545379


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




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


    POTLOK:  cpu time      0.4325: real time      0.4336
    SETDIJ:  cpu time      2.1636: real time      2.1687
    TRIAL :  cpu time      2.6369: real time      2.6622
    CORREC:  cpu time      3.1762: real time      3.1837
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      8.5842: real time      8.6239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6587798E-06  ( 0.2114305E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683628 magnetization       0.0628314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.33095672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84641908
  PAW double counting   =     84698.61246777   -92132.83201280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.01352254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545444 eV

  energy without entropy =    -1002.75545444  energy(sigma->0) =    -1002.75545444


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




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


    POTLOK:  cpu time      0.5036: real time      0.5048
    SETDIJ:  cpu time      2.2064: real time      2.2116
    TRIAL :  cpu time      2.6694: real time      2.6759
    CORREC:  cpu time      3.1609: real time      3.1683
    CHARGE:  cpu time      0.1754: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      8.7167: real time      8.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5982147E-06  ( 0.1788537E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683549 magnetization       0.0628310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.33463726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84652979
  PAW double counting   =     84698.61536793   -92132.83463943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.01022684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545504 eV

  energy without entropy =    -1002.75545504  energy(sigma->0) =    -1002.75545504


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      2.1866: real time      2.1918
    TRIAL :  cpu time      2.6297: real time      2.6362
    CORREC:  cpu time      3.1780: real time      3.1855
    CHARGE:  cpu time      0.1710: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      8.6236: real time      8.6446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5648617E-06  ( 0.1581871E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683474 magnetization       0.0628307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.33717644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84659752
  PAW double counting   =     84698.61711845   -92132.83570952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00843638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545561 eV

  energy without entropy =    -1002.75545561  energy(sigma->0) =    -1002.75545561


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




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


    POTLOK:  cpu time      0.4304: real time      0.4314
    SETDIJ:  cpu time      2.1857: real time      2.1909
    TRIAL :  cpu time      2.6518: real time      2.6583
    CORREC:  cpu time      3.1694: real time      3.1769
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      8.6090: real time      8.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5312759E-06  ( 0.1427247E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683410 magnetization       0.0628303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.33935939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84665291
  PAW double counting   =     84698.61856091   -92132.83645518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00700615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545614 eV

  energy without entropy =    -1002.75545614  energy(sigma->0) =    -1002.75545614


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




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


    POTLOK:  cpu time      0.4470: real time      0.4480
    SETDIJ:  cpu time      2.1778: real time      2.1830
    TRIAL :  cpu time      2.6354: real time      2.6419
    CORREC:  cpu time      3.1701: real time      3.1776
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      8.5937: real time      8.6147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4978210E-06  ( 0.1311169E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683356 magnetization       0.0628300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.34138630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84670369
  PAW double counting   =     84698.61990105   -92132.83716102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00566482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545664 eV

  energy without entropy =    -1002.75545664  energy(sigma->0) =    -1002.75545664


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




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


    POTLOK:  cpu time      0.4762: real time      0.4774
    SETDIJ:  cpu time      2.1235: real time      2.1285
    TRIAL :  cpu time      2.6157: real time      2.6221
    CORREC:  cpu time      3.0856: real time      3.0929
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      8.4622: real time      8.4827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4641915E-06  ( 0.1220030E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683312 magnetization       0.0628297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.34331738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84675207
  PAW double counting   =     84698.62120047   -92132.83789789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00434513
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545710 eV

  energy without entropy =    -1002.75545710  energy(sigma->0) =    -1002.75545710


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




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


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      2.1706: real time      2.1758
    TRIAL :  cpu time      2.6090: real time      2.6154
    CORREC:  cpu time      3.0994: real time      3.1068
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.4938: real time      8.5147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4319445E-06  ( 0.1148086E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683274 magnetization       0.0628294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.34517565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84679887
  PAW double counting   =     84698.62247445   -92132.83867475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00303122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545753 eV

  energy without entropy =    -1002.75545753  energy(sigma->0) =    -1002.75545753


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




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


    POTLOK:  cpu time      0.4484: real time      0.4495
    SETDIJ:  cpu time      2.1876: real time      2.1928
    TRIAL :  cpu time      2.5901: real time      2.5965
    CORREC:  cpu time      3.1202: real time      3.1277
    CHARGE:  cpu time      0.1797: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      8.5272: real time      8.5479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4014728E-06  ( 0.1088014E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683243 magnetization       0.0628291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.34697268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84684444
  PAW double counting   =     84698.62372598   -92132.83948563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00172080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545793 eV

  energy without entropy =    -1002.75545793  energy(sigma->0) =    -1002.75545793


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




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


    POTLOK:  cpu time      0.4958: real time      0.4969
    SETDIJ:  cpu time      2.2118: real time      2.2170
    TRIAL :  cpu time      2.5995: real time      2.6059
    CORREC:  cpu time      3.0853: real time      3.0926
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      8.5517: real time      8.5725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3737223E-06  ( 0.1038209E-07)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683217 magnetization       0.0628288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.34871523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84688893
  PAW double counting   =     84698.62495761   -92132.84032471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00041567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545831 eV

  energy without entropy =    -1002.75545831  energy(sigma->0) =    -1002.75545831


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




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


    POTLOK:  cpu time      0.4854: real time      0.4865
    SETDIJ:  cpu time      2.1608: real time      2.1659
    TRIAL :  cpu time      2.5839: real time      2.5903
    CORREC:  cpu time      3.1111: real time      3.1185
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      8.5028: real time      8.5232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3482419E-06  ( 0.9991570E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683195 magnetization       0.0628285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35040873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84693247
  PAW double counting   =     84698.62616654   -92132.84118204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99911765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545866 eV

  energy without entropy =    -1002.75545866  energy(sigma->0) =    -1002.75545866


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




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


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      2.1733: real time      2.1784
    TRIAL :  cpu time      2.5898: real time      2.5962
    CORREC:  cpu time      3.0817: real time      3.0890
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      8.4512: real time      8.4715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3241003E-06  ( 0.9658631E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683177 magnetization       0.0628282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35205786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84697519
  PAW double counting   =     84698.62735373   -92132.84205282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99782798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545898 eV

  energy without entropy =    -1002.75545898  energy(sigma->0) =    -1002.75545898


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




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


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      2.0720: real time      2.0769
    TRIAL :  cpu time      2.6174: real time      3.6003
    CORREC:  cpu time      3.0871: real time      3.0954
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      8.3748: real time      9.3726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3021560E-06  ( 0.9349220E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683162 magnetization       0.0628279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35366600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84701714
  PAW double counting   =     84698.62851964   -92132.84293262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99654819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545928 eV

  energy without entropy =    -1002.75545928  energy(sigma->0) =    -1002.75545928


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




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


    POTLOK:  cpu time      0.4399: real time      0.4410
    SETDIJ:  cpu time      2.0836: real time      2.0885
    TRIAL :  cpu time      2.5993: real time      2.6057
    CORREC:  cpu time      3.0412: real time      3.0485
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      8.3303: real time      8.3506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2827728E-06  ( 0.9052603E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683149 magnetization       0.0628277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35523599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84705836
  PAW double counting   =     84698.62966349   -92132.84381662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99527957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545956 eV

  energy without entropy =    -1002.75545956  energy(sigma->0) =    -1002.75545956


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




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


    POTLOK:  cpu time      0.4461: real time      0.4471
    SETDIJ:  cpu time      2.0994: real time      2.1043
    TRIAL :  cpu time      2.6038: real time      2.6102
    CORREC:  cpu time      3.0788: real time      3.0861
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.3872: real time      8.4076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656452E-06  ( 0.8755488E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683138 magnetization       0.0628274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35677024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84709887
  PAW double counting   =     84698.63078686   -92132.84470305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99402303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75545983 eV

  energy without entropy =    -1002.75545983  energy(sigma->0) =    -1002.75545983


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




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


    POTLOK:  cpu time      0.4543: real time      0.4553
    SETDIJ:  cpu time      2.0674: real time      2.0723
    TRIAL :  cpu time      2.5829: real time      2.5893
    CORREC:  cpu time      3.1357: real time      3.1431
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      8.4039: real time      8.4242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2507004E-06  ( 0.8447062E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683130 magnetization       0.0628271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35827109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84713871
  PAW double counting   =     84698.63189023   -92132.84558961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99277909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546008 eV

  energy without entropy =    -1002.75546008  energy(sigma->0) =    -1002.75546008


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




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


    POTLOK:  cpu time      0.4975: real time      0.4987
    SETDIJ:  cpu time      2.1141: real time      2.1191
    TRIAL :  cpu time      2.5992: real time      2.6056
    CORREC:  cpu time      3.0426: real time      3.0498
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      8.4134: real time      8.4339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377637E-06  ( 0.8127521E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683122 magnetization       0.0628269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.35974066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84717792
  PAW double counting   =     84698.63297413   -92132.84647452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99154796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546032 eV

  energy without entropy =    -1002.75546032  energy(sigma->0) =    -1002.75546032


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




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


    POTLOK:  cpu time      0.5016: real time      0.5028
    SETDIJ:  cpu time      2.0771: real time      2.0820
    TRIAL :  cpu time      2.5934: real time      2.5997
    CORREC:  cpu time      3.1234: real time      3.1308
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      8.4547: real time      8.4752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2266315E-06  ( 0.7810697E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683116 magnetization       0.0628266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36118082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84721652
  PAW double counting   =     84698.63403851   -92132.84735573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99032979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546055 eV

  energy without entropy =    -1002.75546055  energy(sigma->0) =    -1002.75546055


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




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


    POTLOK:  cpu time      0.4343: real time      0.4354
    SETDIJ:  cpu time      2.1047: real time      2.1096
    TRIAL :  cpu time      2.6058: real time      2.6122
    CORREC:  cpu time      3.0831: real time      3.0903
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      8.3869: real time      8.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167508E-06  ( 0.7488402E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683112 magnetization       0.0628263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36259329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84725455
  PAW double counting   =     84698.63508435   -92132.84823261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98912453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546076 eV

  energy without entropy =    -1002.75546076  energy(sigma->0) =    -1002.75546076


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




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


    POTLOK:  cpu time      0.4285: real time      0.4296
    SETDIJ:  cpu time      2.0953: real time      2.1002
    TRIAL :  cpu time      2.5913: real time      2.5977
    CORREC:  cpu time      3.0480: real time      3.0581
    CHARGE:  cpu time      0.1780: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      8.3424: real time      8.3656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2082088E-06  ( 0.7178878E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683108 magnetization       0.0628261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36397956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84729202
  PAW double counting   =     84698.63611148   -92132.84910350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98793218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546097 eV

  energy without entropy =    -1002.75546097  energy(sigma->0) =    -1002.75546097


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




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


    POTLOK:  cpu time      0.4888: real time      0.4910
    SETDIJ:  cpu time      2.1065: real time      2.1115
    TRIAL :  cpu time      2.5956: real time      2.6020
    CORREC:  cpu time      3.1101: real time      3.1174
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      8.4638: real time      8.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005545E-06  ( 0.6931512E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683105 magnetization       0.0628258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36534100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84732896
  PAW double counting   =     84698.63711863   -92132.84996582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98675270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546117 eV

  energy without entropy =    -1002.75546117  energy(sigma->0) =    -1002.75546117


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




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


    POTLOK:  cpu time      0.4475: real time      0.4485
    SETDIJ:  cpu time      2.0899: real time      2.0948
    TRIAL :  cpu time      2.5911: real time      2.5975
    CORREC:  cpu time      3.0439: real time      3.0511
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      8.3325: real time      8.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1934532E-06  ( 0.6795718E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683102 magnetization       0.0628256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36667598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84736526
  PAW double counting   =     84698.63810177   -92132.85081134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98559183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546136 eV

  energy without entropy =    -1002.75546136  energy(sigma->0) =    -1002.75546136


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




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


    POTLOK:  cpu time      0.4499: real time      0.4509
    SETDIJ:  cpu time      2.1062: real time      2.1112
    TRIAL :  cpu time      2.5994: real time      2.6059
    CORREC:  cpu time      3.0696: real time      3.0768
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      8.3840: real time      8.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859298E-06  ( 0.6748066E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683099 magnetization       0.0628254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36798059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84740072
  PAW double counting   =     84698.63905647   -92132.85162989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98445903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546155 eV

  energy without entropy =    -1002.75546155  energy(sigma->0) =    -1002.75546155


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




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


    POTLOK:  cpu time      0.4493: real time      0.4504
    SETDIJ:  cpu time      2.0752: real time      2.0801
    TRIAL :  cpu time      2.5962: real time      2.6027
    CORREC:  cpu time      3.0814: real time      3.0887
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      8.3632: real time      8.3835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774897E-06  ( 0.6762647E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683096 magnetization       0.0628251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.36925691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84743540
  PAW double counting   =     84698.63998331   -92132.85242203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98335226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546173 eV

  energy without entropy =    -1002.75546173  energy(sigma->0) =    -1002.75546173


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




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


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      2.0899: real time      2.0948
    TRIAL :  cpu time      2.6025: real time      2.6089
    CORREC:  cpu time      3.0776: real time      3.0849
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      8.4448: real time      8.4650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1685985E-06  ( 0.6789829E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683094 magnetization       0.0628249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37050647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84746933
  PAW double counting   =     84698.64088493   -92132.85319032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98227012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546190 eV

  energy without entropy =    -1002.75546190  energy(sigma->0) =    -1002.75546190


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




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


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      2.0943: real time      2.0992
    TRIAL :  cpu time      2.6041: real time      2.6105
    CORREC:  cpu time      3.0493: real time      3.0565
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.3601: real time      8.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602020E-06  ( 0.6739845E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683091 magnetization       0.0628246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37173078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84750255
  PAW double counting   =     84698.64176316   -92132.85393661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98121114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546206 eV

  energy without entropy =    -1002.75546206  energy(sigma->0) =    -1002.75546206


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




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


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      2.0731: real time      2.0780
    TRIAL :  cpu time      2.5780: real time      2.5844
    CORREC:  cpu time      3.0572: real time      3.0644
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      8.3204: real time      8.3407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535227E-06  ( 0.6550944E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683088 magnetization       0.0628244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37293094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84753508
  PAW double counting   =     84698.64261959   -92132.85466241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.98017429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546221 eV

  energy without entropy =    -1002.75546221  energy(sigma->0) =    -1002.75546221


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




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


    POTLOK:  cpu time      0.4979: real time      0.4991
    SETDIJ:  cpu time      2.0925: real time      2.0975
    TRIAL :  cpu time      2.5943: real time      2.6007
    CORREC:  cpu time      3.1460: real time      3.1535
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      8.4895: real time      8.5099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1493463E-06  ( 0.6248304E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683086 magnetization       0.0628242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37410811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84756697
  PAW double counting   =     84698.64345513   -92132.85536856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97915855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546236 eV

  energy without entropy =    -1002.75546236  energy(sigma->0) =    -1002.75546236


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




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


    POTLOK:  cpu time      0.4432: real time      0.4442
    SETDIJ:  cpu time      2.0791: real time      2.0840
    TRIAL :  cpu time      2.6234: real time      2.6299
    CORREC:  cpu time      3.0708: real time      3.0780
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      8.3766: real time      8.3972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471926E-06  ( 0.5885256E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683083 magnetization       0.0628239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37526309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84759822
  PAW double counting   =     84698.64427320   -92132.85605840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97816319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546251 eV

  energy without entropy =    -1002.75546251  energy(sigma->0) =    -1002.75546251


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




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


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      2.0993: real time      2.1042
    TRIAL :  cpu time      2.6077: real time      2.6141
    CORREC:  cpu time      3.0548: real time      3.0621
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      8.3691: real time      8.3925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463195E-06  ( 0.5530426E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683080 magnetization       0.0628237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37639708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84762885
  PAW double counting   =     84698.64507647   -92132.85673476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97718689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546265 eV

  energy without entropy =    -1002.75546265  energy(sigma->0) =    -1002.75546265


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




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


    POTLOK:  cpu time      0.4345: real time      0.4355
    SETDIJ:  cpu time      2.0810: real time      2.0859
    TRIAL :  cpu time      2.6630: real time      2.6696
    CORREC:  cpu time      3.1534: real time      3.1608
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      8.4941: real time      8.5148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457956E-06  ( 0.5219071E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683077 magnetization       0.0628235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37751117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84765891
  PAW double counting   =     84698.64586482   -92132.85739759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97622854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546280 eV

  energy without entropy =    -1002.75546280  energy(sigma->0) =    -1002.75546280


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




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


    POTLOK:  cpu time      0.4314: real time      0.4324
    SETDIJ:  cpu time      2.0565: real time      2.0613
    TRIAL :  cpu time      2.5786: real time      2.5850
    CORREC:  cpu time      3.0694: real time      3.0766
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      8.2953: real time      8.3155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449662E-06  ( 0.4993169E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683074 magnetization       0.0628233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37860614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84768842
  PAW double counting   =     84698.64663791   -92132.85804645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97528745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546294 eV

  energy without entropy =    -1002.75546294  energy(sigma->0) =    -1002.75546294


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




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


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      2.0240: real time      2.0288
    TRIAL :  cpu time      2.5909: real time      2.5973
    CORREC:  cpu time      3.0668: real time      3.0740
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      8.3021: real time      8.3223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428998E-06  ( 0.4818237E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683071 magnetization       0.0628230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.37968256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84771740
  PAW double counting   =     84698.64739584   -92132.85868125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97436329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546309 eV

  energy without entropy =    -1002.75546309  energy(sigma->0) =    -1002.75546309


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




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


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      2.0275: real time      2.0323
    TRIAL :  cpu time      2.5723: real time      2.5786
    CORREC:  cpu time      3.0374: real time      3.0446
    CHARGE:  cpu time      0.1664: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      8.2631: real time      8.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401932E-06  ( 0.4683546E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683068 magnetization       0.0628228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38074036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84774584
  PAW double counting   =     84698.64813886   -92132.85930153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97345680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546323 eV

  energy without entropy =    -1002.75546323  energy(sigma->0) =    -1002.75546323


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




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


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      2.0108: real time      2.0155
    TRIAL :  cpu time      2.5849: real time      2.5913
    CORREC:  cpu time      3.0692: real time      3.0765
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      8.2775: real time      8.2976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1369335E-06  ( 0.4592796E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683064 magnetization       0.0628226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38177999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84777376
  PAW double counting   =     84698.64886723   -92132.85990728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97256784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546336 eV

  energy without entropy =    -1002.75546336  energy(sigma->0) =    -1002.75546336


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




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


    POTLOK:  cpu time      0.4361: real time      0.4372
    SETDIJ:  cpu time      2.0262: real time      2.0310
    TRIAL :  cpu time      2.6031: real time      2.6095
    CORREC:  cpu time      3.0801: real time      3.0874
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      8.3024: real time      8.3226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330045E-06  ( 0.4536174E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683061 magnetization       0.0628223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38280220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84780117
  PAW double counting   =     84698.64958149   -92132.86049912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97169559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546350 eV

  energy without entropy =    -1002.75546350  energy(sigma->0) =    -1002.75546350


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




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


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      2.0309: real time      2.0357
    TRIAL :  cpu time      2.5773: real time      2.5836
    CORREC:  cpu time      3.0720: real time      3.0792
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      8.2745: real time      8.2947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285807E-06  ( 0.4502723E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683057 magnetization       0.0628221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38380751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84782808
  PAW double counting   =     84698.65028334   -92132.86107873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97083958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546363 eV

  energy without entropy =    -1002.75546363  energy(sigma->0) =    -1002.75546363


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




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


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      2.0526: real time      2.0574
    TRIAL :  cpu time      2.6542: real time      2.6607
    CORREC:  cpu time      3.1239: real time      3.1313
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      8.4229: real time      8.4434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239387E-06  ( 0.4501380E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683053 magnetization       0.0628218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38479652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84785453
  PAW double counting   =     84698.65097286   -92132.86164624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96999914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546375 eV

  energy without entropy =    -1002.75546375  energy(sigma->0) =    -1002.75546375


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




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


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      2.0174: real time      2.0222
    TRIAL :  cpu time      2.5790: real time      2.5853
    CORREC:  cpu time      3.0832: real time      3.0905
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      8.2818: real time      8.3017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189619E-06  ( 0.4535656E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683049 magnetization       0.0628216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38576964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84788052
  PAW double counting   =     84698.65165015   -92132.86220163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96917404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546387 eV

  energy without entropy =    -1002.75546387  energy(sigma->0) =    -1002.75546387


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




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


    POTLOK:  cpu time      0.4507: real time      0.4517
    SETDIJ:  cpu time      2.0098: real time      2.0146
    TRIAL :  cpu time      2.6137: real time      2.6201
    CORREC:  cpu time      3.0416: real time      3.0488
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      8.2733: real time      8.2934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137232E-06  ( 0.4581550E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683044 magnetization       0.0628213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38672625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84790602
  PAW double counting   =     84698.65231590   -92132.86274461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96836580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546398 eV

  energy without entropy =    -1002.75546398  energy(sigma->0) =    -1002.75546398


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




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


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      2.0187: real time      2.0235
    TRIAL :  cpu time      2.5992: real time      2.6057
    CORREC:  cpu time      3.0727: real time      3.0800
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      8.3016: real time      8.3219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086883E-06  ( 0.4584923E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683039 magnetization       0.0628211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38766584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84793101
  PAW double counting   =     84698.65296921   -92132.86327344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96757580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546409 eV

  energy without entropy =    -1002.75546409  energy(sigma->0) =    -1002.75546409


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




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


    POTLOK:  cpu time      0.4640: real time      0.4651
    SETDIJ:  cpu time      2.0373: real time      2.0421
    TRIAL :  cpu time      2.5843: real time      2.5909
    CORREC:  cpu time      3.0394: real time      3.0466
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.2826: real time      8.3029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045701E-06  ( 0.4599053E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683034 magnetization       0.0628208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38858918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84795551
  PAW double counting   =     84698.65361033   -92132.86378856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96680306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546420 eV

  energy without entropy =    -1002.75546420  energy(sigma->0) =    -1002.75546420


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




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


    POTLOK:  cpu time      0.5035: real time      0.5047
    SETDIJ:  cpu time      2.0297: real time      2.0345
    TRIAL :  cpu time      2.5732: real time      2.5796
    CORREC:  cpu time      3.0227: real time      3.0298
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      8.2870: real time      8.3070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004955E-06  ( 0.4612463E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683028 magnetization       0.0628206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.38949691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84797954
  PAW double counting   =     84698.65423972   -92132.86429060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96604680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546430 eV

  energy without entropy =    -1002.75546430  energy(sigma->0) =    -1002.75546430


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




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


    POTLOK:  cpu time      0.4510: real time      0.4520
    SETDIJ:  cpu time      2.0352: real time      2.0400
    TRIAL :  cpu time      2.6311: real time      2.6376
    CORREC:  cpu time      3.0230: real time      3.0301
    EDDIAG:  cpu time      0.6841: real time      0.6861
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      8.9799: real time      9.0021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9662472E-07  ( 0.4620634E-08)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683023 magnetization       0.0628204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.92253400
  Ewald energy   TEWEN  =     -6073.23722484
  -Hartree energ DENC   =    -63697.39038966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84800314
  PAW double counting   =     84698.65485833   -92132.86478069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96530627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75546439 eV

  energy without entropy =    -1002.75546439  energy(sigma->0) =    -1002.75546439


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


  average scaling for gradient   0.4380


 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 -88.1693       2 -54.4399       3 -51.8146       4 -54.5526       5 -54.7814
       6 -50.7615       7 -50.5806       8 -52.1038       9 -50.2381      10-103.6195
      11-105.1290      12-103.8601      13-104.7574      14-105.3298      15-104.0014
      16-105.1490      17-106.0083      18-105.6927      19-105.9461      20-105.3431
      21-105.4325      22-104.2106      23-105.4584      24 -85.1318      25 -85.4717
      26 -86.1542      27 -85.3572      28 -85.1649      29 -85.5010      30 -85.1354
      31 -83.6967      32 -85.9876      33 -86.0634      34 -84.2052      35 -85.2453
      36 -85.5941      37 -86.2948      38-126.0307      39-122.8733      40-125.3422
      41-126.5042      42-125.7179      43-125.4943      44-125.4492      45-124.9359
      46-122.2357      47-123.5199      48-126.9969      49-125.1733      50-125.4416
      51-126.8008      52-125.2413      53-124.6785      54-124.1652      55-123.0167
      56-123.3404      57-122.5368      58-125.2371      59-126.3563      60-126.9919
      61-125.6070      62-125.3114      63-125.2617      64-124.1576      65-125.3494
      66-124.7611      67-125.0092      68-125.5134      69-122.4844      70-125.9457
      71-126.9776      72-122.4697      73-126.3200      74-123.6054      75-123.0927
      76-124.8304      77-126.8361      78-127.0528      79-126.5877      80-122.7523
      81-126.9781      82-124.0567      83-122.5807      84-125.8865      85-123.6698
      86-125.6629      87-125.7838      88-125.1663      89-125.5968      90-123.8704
      91-125.4713      92-123.6501      93-123.2836      94-126.4807      95-126.7036
      96-125.3462      97-125.3607      98-123.8963      99-124.8818     100-125.9033
     101-125.0551     102-125.9779     103-126.5786     104-127.1468     105-122.3079
     106-123.9304     107-125.9007     108-124.4580     109-123.2104
 
 
 
 E-fermi :  -0.6705     XC(G=0):  -6.8152     alpha+bet : -6.2783

 Fermi energy:        -0.6704512871

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7362      1.00000
      2    -140.5001      1.00000
      3    -140.3860      1.00000
      4    -138.0366      1.00000
      5    -137.7406      1.00000
      6    -136.6929      1.00000
      7    -136.5069      1.00000
      8    -136.1725      1.00000
      9    -115.5170      1.00000
     10    -106.8324      1.00000
     11    -106.7724      1.00000
     12    -106.5155      1.00000
     13    -106.2808      1.00000
     14    -106.2507      1.00000
     15    -106.1668      1.00000
     16    -106.1556      1.00000
     17    -105.9717      1.00000
     18    -105.9511      1.00000
     19    -105.5823      1.00000
     20    -105.0344      1.00000
     21    -104.8248      1.00000
     22    -104.6866      1.00000
     23    -104.4419      1.00000
     24     -94.9676      1.00000
     25     -94.9642      1.00000
     26     -94.9378      1.00000
     27     -94.7603      1.00000
     28     -94.7230      1.00000
     29     -94.7204      1.00000
     30     -94.6215      1.00000
     31     -94.5949      1.00000
     32     -94.5947      1.00000
     33     -92.3271      1.00000
     34     -92.2207      1.00000
     35     -92.2043      1.00000
     36     -92.0393      1.00000
     37     -91.9160      1.00000
     38     -91.9057      1.00000
     39     -90.9238      1.00000
     40     -90.9073      1.00000
     41     -90.8957      1.00000
     42     -90.7526      1.00000
     43     -90.7207      1.00000
     44     -90.6905      1.00000
     45     -90.3975      1.00000
     46     -90.3834      1.00000
     47     -90.3787      1.00000
     48     -71.5392      1.00000
     49     -71.3801      1.00000
     50     -71.3511      1.00000
     51     -66.5896      1.00000
     52     -66.5603      1.00000
     53     -66.5493      1.00000
     54     -66.5339      1.00000
     55     -66.5008      1.00000
     56     -66.4474      1.00000
     57     -66.2765      1.00000
     58     -66.2542      1.00000
     59     -66.2009      1.00000
     60     -66.0378      1.00000
     61     -66.0265      1.00000
     62     -66.0177      1.00000
     63     -65.9975      1.00000
     64     -65.9687      1.00000
     65     -65.9435      1.00000
     66     -65.9145      1.00000
     67     -65.9043      1.00000
     68     -65.8968      1.00000
     69     -65.8968      1.00000
     70     -65.8493      1.00000
     71     -65.8438      1.00000
     72     -65.7450      1.00000
     73     -65.7184      1.00000
     74     -65.6998      1.00000
     75     -65.6958      1.00000
     76     -65.6559      1.00000
     77     -65.6218      1.00000
     78     -65.3319      1.00000
     79     -65.3154      1.00000
     80     -65.2828      1.00000
     81     -64.8120      1.00000
     82     -64.7741      1.00000
     83     -64.6998      1.00000
     84     -64.5974      1.00000
     85     -64.5523      1.00000
     86     -64.5081      1.00000
     87     -64.4645      1.00000
     88     -64.4190      1.00000
     89     -64.3577      1.00000
     90     -64.2145      1.00000
     91     -64.1719      1.00000
     92     -64.1254      1.00000
     93     -25.9603      1.00000
     94     -25.6587      1.00000
     95     -25.5079      1.00000
     96     -25.4226      1.00000
     97     -24.9491      1.00000
     98     -24.8970      1.00000
     99     -24.8653      1.00000
    100     -24.8357      1.00000
    101     -24.5819      1.00000
    102     -24.5708      1.00000
    103     -24.5256      1.00000
    104     -24.1992      1.00000
    105     -23.9019      1.00000
    106     -23.6875      1.00000
    107     -23.5126      1.00000
    108     -23.4447      1.00000
    109     -23.1825      1.00000
    110     -23.1593      1.00000
    111     -23.1003      1.00000
    112     -23.0616      1.00000
    113     -23.0222      1.00000
    114     -22.9805      1.00000
    115     -22.9554      1.00000
    116     -22.9085      1.00000
    117     -22.8765      1.00000
    118     -22.8039      1.00000
    119     -22.6843      1.00000
    120     -22.6345      1.00000
    121     -22.6022      1.00000
    122     -22.5770      1.00000
    123     -22.5568      1.00000
    124     -22.4266      1.00000
    125     -22.3085      1.00000
    126     -22.2173      1.00000
    127     -22.1910      1.00000
    128     -22.1694      1.00000
    129     -22.1275      1.00000
    130     -22.0773      1.00000
    131     -21.9946      1.00000
    132     -21.9853      1.00000
    133     -21.9390      1.00000
    134     -21.9195      1.00000
    135     -21.8540      1.00000
    136     -21.8255      1.00000
    137     -21.7475      1.00000
    138     -21.7133      1.00000
    139     -21.6935      1.00000
    140     -21.6697      1.00000
    141     -21.2367      1.00000
    142     -21.0788      1.00000
    143     -20.9181      1.00000
    144     -20.8990      1.00000
    145     -20.7191      1.00000
    146     -20.6480      1.00000
    147     -20.6072      1.00000
    148     -20.5177      1.00000
    149     -20.3439      1.00000
    150     -20.3263      1.00000
    151     -20.0179      1.00000
    152     -19.8475      1.00000
    153     -19.8354      1.00000
    154     -19.8134      1.00000
    155     -19.5858      1.00000
    156     -19.3210      1.00000
    157     -19.2199      1.00000
    158     -19.0999      1.00000
    159     -18.9529      1.00000
    160     -18.8277      1.00000
    161     -18.7879      1.00000
    162     -18.7475      1.00000
    163     -18.5140      1.00000
    164     -18.3391      1.00000
    165     -14.4080      1.00000
    166     -14.2619      1.00000
    167     -13.7823      1.00000
    168     -13.3547      1.00000
    169     -12.8143      1.00000
    170     -12.7552      1.00000
    171     -12.6465      1.00000
    172     -12.4432      1.00000
    173     -12.2611      1.00000
    174     -12.0841      1.00000
    175     -11.9874      1.00000
    176     -11.5862      1.00000
    177     -11.3210      1.00000
    178     -11.1334      1.00000
    179     -10.8558      1.00000
    180     -10.7751      1.00000
    181     -10.7241      1.00000
    182     -10.5605      1.00000
    183     -10.4854      1.00000
    184     -10.4348      1.00000
    185     -10.2978      1.00000
    186     -10.2199      1.00000
    187     -10.1891      1.00000
    188      -9.9908      1.00000
    189      -9.9446      1.00000
    190      -9.9071      1.00000
    191      -9.7884      1.00000
    192      -9.7799      1.00000
    193      -9.6779      1.00000
    194      -9.5128      1.00000
    195      -9.4095      1.00000
    196      -9.3678      1.00000
    197      -9.2400      1.00000
    198      -9.2224      1.00000
    199      -9.1643      1.00000
    200      -9.1066      1.00000
    201      -9.0657      1.00000
    202      -9.0218      1.00000
    203      -8.9428      1.00000
    204      -8.8793      1.00000
    205      -8.8004      1.00000
    206      -8.7589      1.00000
    207      -8.6783      1.00000
    208      -8.6401      1.00000
    209      -8.5904      1.00000
    210      -8.4959      1.00000
    211      -8.4585      1.00000
    212      -8.4082      1.00000
    213      -8.2421      1.00000
    214      -8.2061      1.00000
    215      -8.0183      1.00000
    216      -7.9198      1.00000
    217      -7.8850      1.00000
    218      -7.8152      1.00000
    219      -7.7585      1.00000
    220      -7.7439      1.00000
    221      -7.7092      1.00000
    222      -7.6868      1.00000
    223      -7.6182      1.00000
    224      -7.5822      1.00000
    225      -7.5049      1.00000
    226      -7.4613      1.00000
    227      -7.4098      1.00000
    228      -7.3136      1.00000
    229      -7.2961      1.00000
    230      -7.2802      1.00000
    231      -7.1909      1.00000
    232      -7.1395      1.00000
    233      -7.0621      1.00000
    234      -7.0071      1.00000
    235      -6.9236      1.00000
    236      -6.9044      1.00000
    237      -6.8791      1.00000
    238      -6.8101      1.00000
    239      -6.7800      1.00000
    240      -6.7205      1.00000
    241      -6.6885      1.00000
    242      -6.5989      1.00000
    243      -6.5876      1.00000
    244      -6.5058      1.00000
    245      -6.4300      1.00000
    246      -6.4133      1.00000
    247      -6.3944      1.00000
    248      -6.3671      1.00000
    249      -6.2786      1.00000
    250      -6.2399      1.00000
    251      -6.1692      1.00000
    252      -6.1579      1.00000
    253      -6.1373      1.00000
    254      -6.1073      1.00000
    255      -6.0880      1.00000
    256      -6.0602      1.00000
    257      -6.0251      1.00000
    258      -5.9930      1.00000
    259      -5.9652      1.00000
    260      -5.9233      1.00000
    261      -5.8918      1.00000
    262      -5.8506      1.00000
    263      -5.8094      1.00000
    264      -5.7993      1.00000
    265      -5.7608      1.00000
    266      -5.7409      1.00000
    267      -5.7217      1.00000
    268      -5.6941      1.00000
    269      -5.6734      1.00000
    270      -5.6459      1.00000
    271      -5.6315      1.00000
    272      -5.5993      1.00000
    273      -5.5584      1.00000
    274      -5.5295      1.00000
    275      -5.5177      1.00000
    276      -5.4761      1.00000
    277      -5.4603      1.00000
    278      -5.4251      1.00000
    279      -5.3917      1.00000
    280      -5.3788      1.00000
    281      -5.3620      1.00000
    282      -5.3406      1.00000
    283      -5.3245      1.00000
    284      -5.3002      1.00000
    285      -5.2738      1.00000
    286      -5.2518      1.00000
    287      -5.2351      1.00000
    288      -5.2152      1.00000
    289      -5.1952      1.00000
    290      -5.1731      1.00000
    291      -5.1338      1.00000
    292      -5.0748      1.00000
    293      -5.0339      1.00000
    294      -4.9886      1.00000
    295      -4.9596      1.00000
    296      -4.9034      1.00000
    297      -4.8670      1.00000
    298      -4.8297      1.00000
    299      -4.7944      1.00000
    300      -4.7723      1.00000
    301      -4.7159      1.00000
    302      -4.6805      1.00000
    303      -4.6500      1.00000
    304      -4.5901      1.00000
    305      -4.5606      1.00000
    306      -4.5464      1.00000
    307      -4.5082      1.00000
    308      -4.4673      1.00000
    309      -4.4403      1.00000
    310      -4.4215      1.00000
    311      -4.3718      1.00000
    312      -4.3582      1.00000
    313      -4.3203      1.00000
    314      -4.3059      1.00000
    315      -4.2663      1.00000
    316      -4.2503      1.00000
    317      -4.2206      1.00000
    318      -4.1991      1.00000
    319      -4.1582      1.00000
    320      -4.1068      1.00000
    321      -4.1036      1.00000
    322      -4.0739      1.00000
    323      -4.0508      1.00000
    324      -4.0158      1.00000
    325      -3.9563      1.00000
    326      -3.9274      1.00000
    327      -3.9212      1.00000
    328      -3.8510      1.00000
    329      -3.8438      1.00000
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    331      -3.8138      1.00000
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    334      -3.7151      1.00000
    335      -3.6927      1.00000
    336      -3.6645      1.00000
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    338      -3.6223      1.00000
    339      -3.6029      1.00000
    340      -3.5514      1.00000
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    342      -3.4945      1.00000
    343      -3.4402      1.00000
    344      -3.4137      1.00000
    345      -3.3950      1.00000
    346      -3.3512      1.00000
    347      -3.2995      1.00000
    348      -3.2022      1.00000
    349      -3.1851      1.00000
    350      -3.1394      1.00000
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    353      -2.9433      1.00000
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    365      -2.3864      1.00000
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    370      -2.2213      1.00000
    371      -2.1760      1.00000
    372      -2.1263      1.00000
    373      -1.9309      1.00000
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    375      -1.8399      1.00000
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    381      -1.5765      1.00000
    382      -1.4291      1.00000
    383      -1.3770      1.00000
    384      -1.3516      1.00000
    385      -1.2412      1.00000
    386      -0.9496      1.00000
    387       2.7923      0.00000
    388       3.8248      0.00000
    389       4.0241      0.00000
    390       4.1362      0.00000
    391       4.3712      0.00000
    392       4.5786      0.00000
    393       4.6777      0.00000
    394       4.7496      0.00000
    395       5.0190      0.00000
    396       5.0649      0.00000
    397       5.2123      0.00000
    398       5.2892      0.00000
    399       5.3513      0.00000
    400       5.4261      0.00000
    401       5.6333      0.00000
    402       5.6826      0.00000
    403       5.7712      0.00000
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    408       6.0062      0.00000
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    429       6.9415      0.00000
    430       6.9872      0.00000
    431       6.9921      0.00000
    432       7.0357      0.00000
    433       7.0567      0.00000
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    437       7.2183      0.00000
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    443       7.4266      0.00000
    444       7.4587      0.00000
    445       7.4886      0.00000
    446       7.4981      0.00000
    447       7.5308      0.00000
    448       7.5477      0.00000
    449       7.5634      0.00000
    450       7.6032      0.00000
    451       7.6459      0.00000
    452       7.6931      0.00000
    453       7.7028      0.00000
    454       7.7375      0.00000
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    456       7.7881      0.00000
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    471       8.2599      0.00000
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    474       8.3519      0.00000
    475       8.3999      0.00000
    476       8.4286      0.00000
    477       8.4557      0.00000
    478       8.5102      0.00000
    479       8.5146      0.00000
    480       8.5461      0.00000
    481       8.5801      0.00000
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    520       9.8762      0.00000
 Fermi energy:        -0.6704512871

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7361      1.00000
      2    -140.4069      1.00000
      3    -140.3860      1.00000
      4    -138.0366      1.00000
      5    -137.7406      1.00000
      6    -136.6929      1.00000
      7    -136.5069      1.00000
      8    -136.1726      1.00000
      9    -115.4933      1.00000
     10    -106.8323      1.00000
     11    -106.7722      1.00000
     12    -106.5155      1.00000
     13    -106.2808      1.00000
     14    -106.2508      1.00000
     15    -106.1668      1.00000
     16    -106.1556      1.00000
     17    -105.9717      1.00000
     18    -105.9511      1.00000
     19    -105.5823      1.00000
     20    -105.0344      1.00000
     21    -104.8249      1.00000
     22    -104.6866      1.00000
     23    -104.4419      1.00000
     24     -94.9675      1.00000
     25     -94.9641      1.00000
     26     -94.9378      1.00000
     27     -94.6255      1.00000
     28     -94.6215      1.00000
     29     -94.6173      1.00000
     30     -94.5949      1.00000
     31     -94.5947      1.00000
     32     -94.5400      1.00000
     33     -92.3271      1.00000
     34     -92.2207      1.00000
     35     -92.2043      1.00000
     36     -92.0393      1.00000
     37     -91.9160      1.00000
     38     -91.9057      1.00000
     39     -90.9238      1.00000
     40     -90.9073      1.00000
     41     -90.8957      1.00000
     42     -90.7526      1.00000
     43     -90.7206      1.00000
     44     -90.6905      1.00000
     45     -90.3975      1.00000
     46     -90.3834      1.00000
     47     -90.3787      1.00000
     48     -71.5048      1.00000
     49     -71.3708      1.00000
     50     -71.3255      1.00000
     51     -66.5894      1.00000
     52     -66.5602      1.00000
     53     -66.5490      1.00000
     54     -66.5338      1.00000
     55     -66.5006      1.00000
     56     -66.4472      1.00000
     57     -66.2766      1.00000
     58     -66.2542      1.00000
     59     -66.2010      1.00000
     60     -66.0378      1.00000
     61     -66.0265      1.00000
     62     -66.0177      1.00000
     63     -65.9976      1.00000
     64     -65.9687      1.00000
     65     -65.9435      1.00000
     66     -65.9145      1.00000
     67     -65.9043      1.00000
     68     -65.8968      1.00000
     69     -65.8968      1.00000
     70     -65.8493      1.00000
     71     -65.8438      1.00000
     72     -65.7450      1.00000
     73     -65.7184      1.00000
     74     -65.6998      1.00000
     75     -65.6958      1.00000
     76     -65.6559      1.00000
     77     -65.6218      1.00000
     78     -65.3319      1.00000
     79     -65.3154      1.00000
     80     -65.2828      1.00000
     81     -64.8120      1.00000
     82     -64.7741      1.00000
     83     -64.6998      1.00000
     84     -64.5974      1.00000
     85     -64.5523      1.00000
     86     -64.5081      1.00000
     87     -64.4645      1.00000
     88     -64.4190      1.00000
     89     -64.3577      1.00000
     90     -64.2145      1.00000
     91     -64.1719      1.00000
     92     -64.1254      1.00000
     93     -25.9603      1.00000
     94     -25.6343      1.00000
     95     -25.4775      1.00000
     96     -25.3912      1.00000
     97     -24.9438      1.00000
     98     -24.8825      1.00000
     99     -24.8640      1.00000
    100     -24.8183      1.00000
    101     -24.5818      1.00000
    102     -24.5697      1.00000
    103     -24.5256      1.00000
    104     -24.1990      1.00000
    105     -23.8755      1.00000
    106     -23.6463      1.00000
    107     -23.5102      1.00000
    108     -23.3983      1.00000
    109     -23.1821      1.00000
    110     -23.1285      1.00000
    111     -23.0993      1.00000
    112     -23.0616      1.00000
    113     -23.0138      1.00000
    114     -22.9739      1.00000
    115     -22.9424      1.00000
    116     -22.8834      1.00000
    117     -22.8573      1.00000
    118     -22.7886      1.00000
    119     -22.6835      1.00000
    120     -22.6344      1.00000
    121     -22.6026      1.00000
    122     -22.5770      1.00000
    123     -22.5565      1.00000
    124     -22.4246      1.00000
    125     -22.3049      1.00000
    126     -22.2166      1.00000
    127     -22.1885      1.00000
    128     -22.1692      1.00000
    129     -22.1274      1.00000
    130     -22.0773      1.00000
    131     -21.9928      1.00000
    132     -21.9853      1.00000
    133     -21.9388      1.00000
    134     -21.9193      1.00000
    135     -21.8540      1.00000
    136     -21.8255      1.00000
    137     -21.7475      1.00000
    138     -21.7133      1.00000
    139     -21.6935      1.00000
    140     -21.6697      1.00000
    141     -21.2366      1.00000
    142     -21.0788      1.00000
    143     -20.9181      1.00000
    144     -20.8990      1.00000
    145     -20.7191      1.00000
    146     -20.6480      1.00000
    147     -20.6072      1.00000
    148     -20.5177      1.00000
    149     -20.3437      1.00000
    150     -20.3262      1.00000
    151     -20.0179      1.00000
    152     -19.8475      1.00000
    153     -19.8354      1.00000
    154     -19.8134      1.00000
    155     -19.5858      1.00000
    156     -19.3207      1.00000
    157     -19.2197      1.00000
    158     -19.0998      1.00000
    159     -18.9529      1.00000
    160     -18.8277      1.00000
    161     -18.7879      1.00000
    162     -18.7475      1.00000
    163     -18.5140      1.00000
    164     -18.3391      1.00000
    165     -14.4063      1.00000
    166     -14.2189      1.00000
    167     -13.7090      1.00000
    168     -13.3304      1.00000
    169     -12.8016      1.00000
    170     -12.7208      1.00000
    171     -12.5973      1.00000
    172     -12.4331      1.00000
    173     -12.2517      1.00000
    174     -12.0830      1.00000
    175     -11.9835      1.00000
    176     -11.5787      1.00000
    177     -11.2937      1.00000
    178     -11.1220      1.00000
    179     -10.8464      1.00000
    180     -10.7684      1.00000
    181     -10.7125      1.00000
    182     -10.5418      1.00000
    183     -10.4658      1.00000
    184     -10.4226      1.00000
    185     -10.2927      1.00000
    186     -10.2030      1.00000
    187     -10.1818      1.00000
    188      -9.9824      1.00000
    189      -9.9319      1.00000
    190      -9.9067      1.00000
    191      -9.7817      1.00000
    192      -9.7656      1.00000
    193      -9.6744      1.00000
    194      -9.5073      1.00000
    195      -9.4046      1.00000
    196      -9.3657      1.00000
    197      -9.2307      1.00000
    198      -9.2175      1.00000
    199      -9.1630      1.00000
    200      -9.1044      1.00000
    201      -9.0594      1.00000
    202      -9.0169      1.00000
    203      -8.9409      1.00000
    204      -8.8784      1.00000
    205      -8.7976      1.00000
    206      -8.7554      1.00000
    207      -8.6776      1.00000
    208      -8.6343      1.00000
    209      -8.5864      1.00000
    210      -8.4946      1.00000
    211      -8.4572      1.00000
    212      -8.4074      1.00000
    213      -8.2415      1.00000
    214      -8.2049      1.00000
    215      -8.0102      1.00000
    216      -7.9164      1.00000
    217      -7.8792      1.00000
    218      -7.7927      1.00000
    219      -7.7438      1.00000
    220      -7.7385      1.00000
    221      -7.6804      1.00000
    222      -7.6505      1.00000
    223      -7.5967      1.00000
    224      -7.5736      1.00000
    225      -7.4698      1.00000
    226      -7.4433      1.00000
    227      -7.3821      1.00000
    228      -7.3036      1.00000
    229      -7.2931      1.00000
    230      -7.2345      1.00000
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    234      -6.9650      1.00000
    235      -6.9096      1.00000
    236      -6.8988      1.00000
    237      -6.8677      1.00000
    238      -6.7972      1.00000
    239      -6.7480      1.00000
    240      -6.7140      1.00000
    241      -6.6818      1.00000
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    244      -6.4876      1.00000
    245      -6.4260      1.00000
    246      -6.4128      1.00000
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    248      -6.3535      1.00000
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    250      -6.2304      1.00000
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    253      -6.1265      1.00000
    254      -6.0927      1.00000
    255      -6.0834      1.00000
    256      -6.0476      1.00000
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    258      -5.9791      1.00000
    259      -5.9599      1.00000
    260      -5.9183      1.00000
    261      -5.8895      1.00000
    262      -5.8454      1.00000
    263      -5.8073      1.00000
    264      -5.7937      1.00000
    265      -5.7569      1.00000
    266      -5.7368      1.00000
    267      -5.7166      1.00000
    268      -5.6912      1.00000
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    272      -5.5918      1.00000
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    289      -5.1900      1.00000
    290      -5.1718      1.00000
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    294      -4.9873      1.00000
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    300      -4.7633      1.00000
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    325      -3.9560      1.00000
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    507       9.4428      0.00000
    508       9.4741      0.00000
    509       9.5238      0.00000
    510       9.5462      0.00000
    511       9.5749      0.00000
    512       9.6183      0.00000
    513       9.6846      0.00000
    514       9.7080      0.00000
    515       9.7126      0.00000
    516       9.7565      0.00000
    517       9.8214      0.00000
    518       9.8538      0.00000
    519       9.8657      0.00000
    520       9.8857      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
-79.931  16.351 -16.505  -0.038   0.012   0.092  -0.034   0.011
 16.351   3.734  -6.545   0.007  -0.002  -0.010   0.006  -0.003
-16.505  -6.545  15.600  -0.003   0.005   0.025   0.001   0.001
 -0.038   0.007  -0.003 -74.279   0.000   0.004 -64.735   0.002
  0.012  -0.002   0.005   0.000 -74.289   0.004   0.002 -64.764
  0.092  -0.010   0.025   0.004   0.004 -74.257  -0.004   0.003
 -0.034   0.006   0.001 -64.735   0.002  -0.004 -56.471   0.003
  0.011  -0.003   0.001   0.002 -64.764   0.003   0.003 -56.512
  0.080  -0.009   0.012  -0.004   0.003 -64.733  -0.010   0.002
 -0.025  -0.001   0.000   7.855  -0.014   0.073   4.371  -0.016
  0.012  -0.000  -0.015  -0.014   8.031   0.006  -0.016   4.570
  0.040  -0.019  -0.002   0.073   0.006   8.012   0.081   0.007
 -0.004  -0.036   0.026   0.064  -0.003  -0.038   0.055  -0.003
  0.002   0.007  -0.003   0.012  -0.036  -0.003   0.010  -0.032
 -0.019  -0.029   0.017   0.019   0.010  -0.038   0.016   0.008
  0.003  -0.003   0.003  -0.003   0.063   0.010  -0.003   0.054
  0.003  -0.039   0.025   0.031  -0.001   0.066   0.027  -0.001
 -0.071   0.015   0.132  -0.042   0.000   0.026  -0.038   0.000
  0.015  -0.002  -0.031  -0.006   0.026   0.000  -0.007   0.023
 -0.050   0.010   0.121  -0.016  -0.011   0.024  -0.014  -0.011
 -0.008   0.002   0.008   0.000  -0.046  -0.008   0.000  -0.041
 -0.084   0.016   0.148  -0.027  -0.001  -0.045  -0.024  -0.001
  0.131   0.055  -0.053   0.023   0.003  -0.011   0.017   0.003
 -0.027  -0.013   0.011   0.004  -0.010   0.003   0.003  -0.008
  0.105   0.051  -0.048   0.008   0.012  -0.011   0.008   0.012
  0.011   0.003  -0.003   0.003   0.028   0.008   0.003   0.022
  0.146   0.060  -0.055   0.014   0.002   0.025   0.013   0.002
 -0.003   0.000   0.008  -0.028  -0.001  -0.019  -0.020  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.035   0.003   0.010  -0.025   0.002
 -0.002  -0.000   0.005  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017  -0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.034   0.001  -0.027   0.024   0.001
  0.004   0.002   0.002   0.032   0.003   0.017   0.040   0.002
  0.005   0.003  -0.001   0.004   0.015  -0.004   0.004   0.021
  0.002   0.003   0.005   0.052  -0.002  -0.016   0.058  -0.004
  0.003   0.003   0.000   0.008   0.026  -0.002   0.009   0.032
  0.004   0.003  -0.001  -0.016  -0.001   0.021  -0.017  -0.001
  0.003   0.002  -0.000   0.010   0.012  -0.002   0.011   0.019
  0.000  -0.001  -0.005  -0.047  -0.002   0.027  -0.053  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.931  16.346 -16.501  -0.038   0.012   0.093  -0.033   0.011
 16.346   3.734  -6.547   0.006  -0.003  -0.011   0.006  -0.003
-16.501  -6.547  15.595  -0.002   0.005   0.027   0.001   0.001
 -0.038   0.006  -0.002 -74.255   0.002   0.001 -64.714   0.003
  0.012  -0.003   0.005   0.002 -74.283   0.005   0.003 -64.759
  0.093  -0.011   0.027   0.001   0.005 -74.237  -0.007   0.003
 -0.033   0.006   0.001 -64.714   0.003  -0.007 -56.453   0.004
  0.011  -0.003   0.001   0.003 -64.759   0.003   0.004 -56.508
  0.081  -0.009   0.013  -0.007   0.003 -64.716  -0.012   0.003
 -0.024  -0.000  -0.000   7.869  -0.013   0.073   4.383  -0.016
  0.013  -0.000  -0.015  -0.013   8.038   0.007  -0.016   4.576
  0.042  -0.018  -0.002   0.073   0.007   8.026   0.080   0.007
 -0.008  -0.036   0.026   0.065  -0.003  -0.036   0.056  -0.003
  0.004   0.007  -0.003   0.012  -0.036  -0.003   0.010  -0.032
 -0.030  -0.027   0.016   0.019   0.011  -0.039   0.016   0.008
  0.004  -0.003   0.003  -0.003   0.063   0.010  -0.003   0.055
  0.001  -0.039   0.025   0.033  -0.001   0.066   0.028  -0.001
 -0.069   0.015   0.132  -0.043   0.000   0.024  -0.039   0.000
  0.013  -0.002  -0.031  -0.006   0.025   0.000  -0.007   0.023
 -0.041   0.010   0.125  -0.016  -0.012   0.025  -0.014  -0.011
 -0.008   0.002   0.007   0.000  -0.046  -0.008   0.000  -0.042
 -0.082   0.016   0.148  -0.029  -0.001  -0.046  -0.025  -0.001
  0.130   0.055  -0.056   0.024   0.003  -0.007   0.019   0.003
 -0.026  -0.013   0.012   0.004  -0.010   0.003   0.003  -0.007
  0.098   0.051  -0.052   0.008   0.012  -0.012   0.008   0.012
  0.012   0.003  -0.003   0.003   0.030   0.008   0.003   0.023
  0.145   0.060  -0.058   0.016   0.002   0.027   0.014   0.002
 -0.003   0.000   0.009  -0.027  -0.001  -0.017  -0.019  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.002  -0.037   0.003   0.011  -0.026   0.002
 -0.002  -0.000   0.005  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.011  -0.000  -0.015   0.008  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017   0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.037   0.001  -0.028   0.027   0.001
  0.003   0.002   0.001   0.029   0.002   0.008   0.037   0.002
  0.005   0.003  -0.001   0.005   0.014  -0.006   0.005   0.020
  0.002   0.003   0.005   0.060  -0.002  -0.018   0.064  -0.004
  0.003   0.003   0.000   0.009   0.027  -0.002   0.010   0.034
  0.004   0.002  -0.001  -0.018  -0.002   0.025  -0.019  -0.001
  0.003   0.002  -0.000   0.010   0.011  -0.003   0.010   0.019
  0.000  -0.001  -0.005  -0.062  -0.003   0.033  -0.066  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.000   0.001   0.000
  0.002   0.914   0.002   0.113  -0.081  -0.126  -0.119   0.088   0.136   0.003  -0.002  -0.003   0.310  -0.067   0.278   0.020
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.113   0.000   3.870   0.128  -0.612  -2.021  -0.138   0.654   0.048   0.003  -0.015   0.066   0.025  -0.010  -0.012
  0.000  -0.081  -0.000   0.128   2.219  -0.029  -0.138  -0.251   0.030   0.003   0.008  -0.001  -0.023  -0.038  -0.033   0.013
  0.001  -0.126  -0.002  -0.612  -0.029   2.489   0.655   0.030  -0.541  -0.015  -0.001   0.014   0.014  -0.041   0.011  -0.010
  0.001  -0.119  -0.000  -2.021  -0.138   0.655   2.187   0.148  -0.699  -0.052  -0.003   0.016  -0.072  -0.027   0.011   0.013
 -0.000   0.088   0.000  -0.138  -0.251   0.030   0.148   0.290  -0.031  -0.003  -0.008   0.001   0.025   0.041   0.036  -0.015
 -0.001   0.136   0.001   0.654   0.030  -0.541  -0.699  -0.031   0.602   0.016   0.001  -0.014  -0.015   0.045  -0.011   0.011
 -0.000   0.003   0.000   0.048   0.003  -0.015  -0.052  -0.003   0.016   0.001   0.000  -0.000   0.002   0.001   0.000  -0.000
 -0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.002   0.310  -0.001   0.066  -0.023   0.014  -0.072   0.025  -0.015   0.002  -0.001  -0.000   1.942   0.016  -0.071  -0.002
 -0.000  -0.067   0.000   0.025  -0.038  -0.041  -0.027   0.041   0.045   0.001  -0.002  -0.001   0.016   2.019   0.016  -0.006
  0.001   0.278  -0.001  -0.010  -0.033   0.011   0.011   0.036  -0.011   0.000  -0.001   0.000  -0.071   0.016   1.948  -0.006
  0.000   0.020  -0.000  -0.012   0.013  -0.010   0.013  -0.015   0.011  -0.000   0.000  -0.000  -0.002  -0.006  -0.006   2.011
  0.001   0.330  -0.001  -0.038  -0.010   0.122   0.041   0.011  -0.132  -0.001  -0.000   0.004  -0.076   0.019  -0.072  -0.004
  0.001  -0.073  -0.000  -0.059   0.003   0.030   0.065  -0.003  -0.033  -0.001   0.000   0.001  -0.005  -0.003   0.014   0.000
 -0.000   0.016   0.000  -0.019   0.003   0.005   0.021  -0.003  -0.006  -0.001   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.064  -0.000  -0.012   0.003   0.021   0.014  -0.003  -0.023  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000   0.000  -0.008  -0.004  -0.000   0.009   0.004   0.000  -0.000  -0.000   0.000   0.006   0.002  -0.016
  0.001  -0.082  -0.000   0.014   0.005  -0.008  -0.016  -0.006   0.009   0.000   0.000  -0.000   0.015  -0.004   0.014   0.001
  0.000  -0.010  -0.000  -0.009   0.000   0.004   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.002   0.000  -0.003   0.000   0.001   0.003  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.002   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.011  -0.000   0.002   0.001  -0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.010  -0.000   0.052   0.003   0.006  -0.046  -0.004   0.002   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001
  0.000   0.001   0.000   0.009   0.018  -0.007  -0.009  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.001   0.004
  0.000   0.007   0.000   0.083  -0.000  -0.028  -0.079  -0.001   0.028   0.002   0.000  -0.001  -0.003   0.003   0.001   0.001
  0.000  -0.003  -0.000   0.015   0.022  -0.004  -0.015  -0.017   0.004   0.000   0.000  -0.000  -0.001  -0.002   0.003  -0.000
  0.000  -0.007  -0.000  -0.030   0.000   0.022   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.002   0.000   0.004   0.003
  0.000  -0.004  -0.000   0.016   0.020  -0.004  -0.015  -0.015   0.004   0.000   0.000  -0.000   0.000  -0.002   0.001   0.001
 -0.000  -0.018  -0.000  -0.094  -0.005   0.051   0.090   0.005  -0.045  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.002  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -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  -0.000  -0.003  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -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  -0.008  -0.000   0.006   0.006   0.000  -0.003  -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  -0.000   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  -0.004  -0.000   0.002   0.001   0.002  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.002   0.000   0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
  0.000   0.002   0.000   0.001   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.006   0.000  -0.000   0.001
 -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.007  -0.000   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001   0.000   0.004   0.001   0.006  -0.004  -0.001  -0.007   0.000   0.000   0.000   0.009  -0.000   0.002   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.000   0.004  -0.002  -0.001  -0.004   0.000   0.000   0.000   0.006  -0.000   0.001   0.001
  0.000  -0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -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  -0.000   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
 -0.000  -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  -0.000   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  -0.000  -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   0.000   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   0.000   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   0.000  -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   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -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
  0.000  -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   0.000  -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  -0.000  -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   0.000
 -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  -0.000  -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  -0.000  -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  -0.000   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   0.000  -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  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.3486: real time      0.3496
    STRESS:  cpu time      3.1852: real time      3.1934
    FORCOR:  cpu time      0.4748: real time      0.4761
    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  1021.92253  1021.92253  1021.92253
  Ewald    1919.29032  -834.08081 -7158.79338  -890.71529   966.13560  -702.64194
  Hartree 24776.08262 22097.75549 16823.55316  -768.00490   813.01641  -819.04088
  E(xc)   -4578.28699 -4578.63883 -4577.30963    -0.39603     0.17050    -0.35351
  Local  -42116.12320-36656.18735-25089.23753  1650.39751 -1773.55823  1525.02746
  n-local   446.53349   437.42882   426.50907     8.55047    -3.21581     2.85195
  augment  3754.75949  3747.91524  3757.18461     1.36042    -0.71934    -0.93901
  Kinetic 14775.98387 14764.00311 14796.17445    -1.29128    -1.91185    -4.95104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16213     0.11819     0.00327    -0.09909    -0.08272    -0.04698
  in kB       0.11597     0.08454     0.00234    -0.07088    -0.05917    -0.03360
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2239.93
      direct lattice vectors                 reciprocal lattice vectors
    13.788660881  0.129449978  0.176955092     0.072143130  0.041707663 -0.000882762
    -6.773752245 11.714648597 -0.100908046    -0.000799226  0.084902516  0.000167419
     0.183520859 -0.025473841 13.794553951    -0.000931291  0.000086046  0.072504925

  length of vectors
    13.790403885 13.532438571 13.795798184     0.083336304  0.084906442  0.072510957


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.734E+02 0.863E+03   -.143E+03 -.788E+02 -.861E+03   -.163E+01 0.543E+01 -.141E+01
   0.323E+02 0.389E+03 0.163E+03   -.357E+02 -.390E+03 -.160E+03   0.336E+01 0.683E+00 -.227E+01
   -.617E+02 -.280E+03 -.144E+03   0.614E+02 0.291E+03 0.145E+03   0.346E+00 -.106E+02 -.117E+01
   -.838E+03 -.506E+03 0.109E+03   0.846E+03 0.512E+03 -.108E+03   -.788E+01 -.593E+01 -.297E+00
   0.182E+03 0.227E+03 -.231E+03   -.181E+03 -.228E+03 0.228E+03   -.942E+00 0.873E+00 0.301E+01
   0.543E+01 -.355E+03 -.297E+03   -.840E+01 0.354E+03 0.299E+03   0.299E+01 0.895E+00 -.223E+01
   -.270E+03 -.111E+03 0.263E+03   0.272E+03 0.113E+03 -.263E+03   -.188E+01 -.209E+01 0.823E+00
   0.419E+01 0.317E+03 0.346E+03   -.142E+02 -.310E+03 -.338E+03   0.100E+02 -.661E+01 -.812E+01
   0.249E+02 0.317E+03 0.199E+03   -.240E+02 -.315E+03 -.199E+03   -.858E+00 -.209E+01 -.606E+00
   -.121E+03 -.213E+03 0.205E+03   0.120E+03 0.207E+03 -.208E+03   0.380E+00 0.642E+01 0.275E+01
   0.676E+02 0.315E+03 0.926E+02   -.553E+02 -.318E+03 -.950E+02   -.124E+02 0.248E+01 0.245E+01
   -.224E+03 -.755E+02 -.216E+03   0.231E+03 0.691E+02 0.213E+03   -.701E+01 0.641E+01 0.273E+01
   0.166E+02 -.265E+03 -.118E+03   -.210E+02 0.262E+03 0.118E+03   0.446E+01 0.303E+01 0.129E+00
   0.229E+03 -.185E+02 0.286E+03   -.229E+03 0.234E+02 -.278E+03   -.523E+00 -.489E+01 -.827E+01
   -.257E+03 -.135E+03 0.214E+03   0.256E+03 0.135E+03 -.221E+03   0.133E+01 -.738E+00 0.655E+01
   -.274E+01 0.204E+03 0.325E+03   0.635E+01 -.210E+03 -.327E+03   -.365E+01 0.521E+01 0.187E+01
   -.285E+03 0.124E+03 -.240E+03   0.284E+03 -.128E+03 0.243E+03   0.902E+00 0.353E+01 -.342E+01
   -.218E+03 0.716E+02 -.256E+03   0.217E+03 -.747E+02 0.250E+03   0.870E+00 0.308E+01 0.650E+01
   0.401E+03 -.243E+03 0.250E+03   -.403E+03 0.249E+03 -.236E+03   0.144E+01 -.548E+01 -.138E+02
   0.300E+03 -.961E+02 0.157E+03   -.291E+03 0.943E+02 -.165E+03   -.892E+01 0.177E+01 0.830E+01
   -.400E+01 -.325E+03 -.367E+03   -.728E+01 0.325E+03 0.369E+03   0.113E+02 -.267E+00 -.190E+01
   0.228E+03 0.181E+03 -.232E+03   -.229E+03 -.173E+03 0.237E+03   0.145E+01 -.771E+01 -.550E+01
   0.890E+02 -.288E+03 -.362E+03   -.880E+02 0.283E+03 0.349E+03   -.937E+00 0.450E+01 0.128E+02
   0.112E+03 0.710E+02 -.132E+03   -.113E+03 -.699E+02 0.137E+03   0.191E+01 -.108E+01 -.527E+01
   0.124E+03 0.714E+02 -.979E+02   -.120E+03 -.737E+02 0.947E+02   -.406E+01 0.243E+01 0.337E+01
   -.456E+02 -.654E+02 -.114E+03   0.505E+02 0.672E+02 0.110E+03   -.505E+01 -.198E+01 0.414E+01
   0.147E+03 -.126E+03 0.903E+02   -.150E+03 0.127E+03 -.859E+02   0.401E+01 -.180E+01 -.462E+01
   0.774E+02 -.755E+02 0.130E+03   -.784E+02 0.760E+02 -.136E+03   0.103E+01 -.537E+00 0.588E+01
   -.646E+02 0.119E+03 -.125E+03   0.634E+02 -.120E+03 0.131E+03   0.128E+01 0.745E+00 -.557E+01
   -.527E+02 0.131E+03 -.125E+03   0.497E+02 -.129E+03 0.120E+03   0.313E+01 -.146E+01 0.486E+01
   -.777E+02 0.750E+02 -.939E+02   0.768E+02 -.760E+02 0.928E+02   0.102E+01 0.103E+01 0.115E+01
   -.196E+02 0.195E+03 0.715E+02   0.208E+02 -.188E+03 -.688E+02   -.130E+01 -.695E+01 -.288E+01
   -.126E+03 -.183E+03 0.413E+02   0.126E+03 0.188E+03 -.382E+02   0.213E+00 -.517E+01 -.319E+01
   -.132E+03 -.548E+02 0.834E+02   0.133E+03 0.520E+02 -.832E+02   -.929E+00 0.293E+01 -.222E+00
   0.125E+03 -.175E+02 -.939E+02   -.119E+03 0.123E+02 0.928E+02   -.605E+01 0.538E+01 0.119E+01
   0.578E+02 -.908E+02 0.860E+02   -.564E+02 0.901E+02 -.920E+02   -.147E+01 0.862E+00 0.618E+01
   0.738E+02 0.905E+02 -.443E+02   -.718E+02 -.859E+02 0.463E+02   -.201E+01 -.483E+01 -.205E+01
   -.150E+03 0.212E+03 -.132E+03   0.190E+03 -.210E+03 0.134E+03   -.398E+02 -.211E+01 -.177E+01
   -.175E+03 0.198E+03 -.161E+03   0.192E+03 -.216E+03 0.157E+03   -.172E+02 0.173E+02 0.344E+01
   0.404E+02 -.118E+03 -.360E+03   -.203E+02 0.132E+03 0.384E+03   -.202E+02 -.136E+02 -.241E+02
   0.370E+02 -.182E+03 0.359E+03   -.228E+02 0.186E+03 -.387E+03   -.142E+02 -.355E+01 0.285E+02
   -.194E+03 0.167E+03 0.247E+03   0.218E+03 -.138E+03 -.263E+03   -.237E+02 -.286E+02 0.160E+02
   0.806E+02 -.164E+03 -.308E+03   -.598E+02 0.186E+03 0.328E+03   -.208E+02 -.215E+02 -.196E+02
   -.749E+02 -.110E+03 0.250E+03   0.950E+02 0.890E+02 -.268E+03   -.202E+02 0.208E+02 0.180E+02
   0.559E+02 -.207E+03 -.213E+03   -.267E+02 0.228E+03 0.221E+03   -.293E+02 -.210E+02 -.724E+01
   0.264E+03 -.230E+03 0.284E+03   -.285E+03 0.247E+03 -.293E+03   0.204E+02 -.164E+02 0.884E+01
   0.140E+03 -.171E+03 0.512E+02   -.152E+03 0.191E+03 -.424E+02   0.113E+02 -.198E+02 -.883E+01
   -.185E+03 -.936E+01 -.375E+03   0.190E+03 -.625E+01 0.402E+03   -.493E+01 0.157E+02 -.264E+02
   -.827E+02 -.127E+03 0.348E+03   0.103E+03 0.114E+03 -.371E+03   -.207E+02 0.131E+02 0.233E+02
   0.101E+03 0.155E+03 -.368E+03   -.127E+03 -.146E+03 0.389E+03   0.255E+02 -.976E+01 -.217E+02
   0.381E+02 -.213E+03 0.242E+03   -.602E+02 0.205E+03 -.258E+03   0.221E+02 0.770E+01 0.168E+02
   0.144E+03 0.160E+03 -.423E+03   -.167E+03 -.152E+03 0.452E+03   0.228E+02 -.869E+01 -.290E+02
   -.941E+02 0.503E+02 0.140E+03   0.739E+02 -.555E+02 -.143E+03   0.203E+02 0.521E+01 0.313E+01
   0.814E+02 0.114E+03 -.325E+03   -.950E+02 -.997E+02 0.351E+03   0.137E+02 -.147E+02 -.259E+02
   0.972E+02 0.147E+03 0.463E+03   -.102E+03 -.153E+03 -.489E+03   0.461E+01 0.653E+01 0.262E+02
   -.142E+03 -.968E+02 -.194E+03   0.139E+03 0.966E+02 0.214E+03   0.255E+01 0.119E+00 -.202E+02
   -.908E+01 -.213E+03 -.812E+02   0.165E+01 0.218E+03 0.881E+02   0.746E+01 -.510E+01 -.688E+01
   0.312E+03 0.121E+03 0.157E+03   -.332E+03 -.150E+03 -.166E+03   0.197E+02 0.296E+02 0.842E+01
   0.267E+02 0.507E+03 -.982E+02   -.157E+02 -.536E+03 0.116E+03   -.111E+02 0.289E+02 -.178E+02
   -.129E+03 0.577E+02 0.376E+02   0.103E+03 -.608E+02 -.323E+02   0.261E+02 0.305E+01 -.528E+01
   0.317E+03 0.436E+01 0.111E+03   -.334E+03 -.298E+02 -.110E+03   0.168E+02 0.255E+02 -.170E+01
   -.411E+02 0.410E+03 -.111E+03   0.626E+02 -.433E+03 0.134E+03   -.215E+02 0.234E+02 -.226E+02
   0.345E+03 -.165E+03 -.123E+03   -.368E+03 0.154E+03 0.151E+03   0.234E+02 0.107E+02 -.285E+02
   -.141E+03 0.359E+03 0.607E+02   0.169E+03 -.376E+03 -.573E+02   -.287E+02 0.173E+02 -.345E+01
   0.117E+03 -.397E+03 0.363E+02   -.142E+03 0.411E+03 -.570E+02   0.246E+02 -.143E+02 0.208E+02
   -.394E+03 0.642E+02 -.381E+02   0.419E+03 -.501E+02 0.271E+02   -.256E+02 -.142E+02 0.111E+02
   0.203E+03 -.328E+03 -.409E+02   -.239E+03 0.340E+03 0.403E+02   0.362E+02 -.126E+02 0.657E+00
   0.904E+02 -.373E+03 0.973E+01   -.118E+03 0.390E+03 -.238E+02   0.275E+02 -.170E+02 0.142E+02
   -.366E+03 -.282E+03 -.220E+03   0.382E+03 0.299E+03 0.236E+03   -.168E+02 -.168E+02 -.164E+02
   -.274E+03 -.106E+03 -.133E+03   0.288E+03 0.135E+03 0.129E+03   -.148E+02 -.293E+02 0.418E+01
   0.316E+03 0.307E+03 -.452E+01   -.325E+03 -.334E+03 -.718E+01   0.927E+01 0.280E+02 0.118E+02
   0.858E+02 0.257E+03 0.855E+02   -.861E+02 -.265E+03 -.922E+02   0.221E+00 0.896E+01 0.666E+01
   0.285E+02 0.168E+03 0.174E+03   -.488E+02 -.156E+03 -.172E+03   0.203E+02 -.116E+02 -.143E+01
   -.106E+03 -.259E+03 -.225E+03   0.116E+03 0.268E+03 0.234E+03   -.101E+02 -.939E+01 -.841E+01
   -.483E+02 -.315E+03 -.470E+03   0.481E+02 0.328E+03 0.492E+03   0.185E+00 -.135E+02 -.228E+02
   0.206E+03 0.183E+03 -.359E+03   -.235E+03 -.170E+03 0.384E+03   0.286E+02 -.134E+02 -.246E+02
   -.132E+03 0.378E+03 0.355E+03   0.122E+03 -.398E+03 -.383E+03   0.102E+02 0.202E+02 0.283E+02
   -.196E+03 -.226E+03 0.324E+03   0.201E+03 0.212E+03 -.353E+03   -.463E+01 0.144E+02 0.294E+02
   0.136E+03 0.296E+03 -.363E+03   -.152E+03 -.302E+03 0.392E+03   0.166E+02 0.611E+01 -.289E+02
   0.600E+02 0.435E+03 0.275E+03   -.612E+02 -.456E+03 -.288E+03   0.116E+01 0.214E+02 0.127E+02
   0.162E+03 0.862E+02 -.273E+03   -.179E+03 -.950E+02 0.307E+03   0.170E+02 0.879E+01 -.335E+02
   -.159E+03 -.137E+03 0.347E+03   0.177E+03 0.118E+03 -.373E+03   -.182E+02 0.195E+02 0.257E+02
   -.317E+03 -.680E+02 0.472E+03   0.334E+03 0.675E+02 -.497E+03   -.169E+02 0.459E+00 0.246E+02
   0.563E+01 -.128E+03 -.395E+03   0.185E+02 0.134E+03 0.423E+03   -.242E+02 -.621E+01 -.282E+02
   0.797E+02 0.219E+03 0.498E+03   -.856E+02 -.229E+03 -.524E+03   0.591E+01 0.945E+01 0.255E+02
   0.272E+03 -.995E+02 0.294E+03   -.264E+03 0.121E+03 -.311E+03   -.877E+01 -.212E+02 0.166E+02
   -.197E+03 0.644E+02 -.140E+03   0.191E+03 -.853E+02 0.125E+03   0.673E+01 0.209E+02 0.149E+02
   0.244E+03 -.687E+02 0.342E+03   -.244E+03 0.971E+02 -.361E+03   0.519E+00 -.285E+02 0.191E+02
   0.734E+02 0.246E+02 0.308E+03   -.561E+02 -.483E+01 -.323E+03   -.173E+02 -.198E+02 0.153E+02
   -.137E+03 -.296E+02 -.354E+03   0.130E+03 0.994E+01 0.381E+03   0.793E+01 0.197E+02 -.274E+02
   -.241E+03 0.994E+02 -.281E+03   0.242E+03 -.128E+03 0.291E+03   -.186E+01 0.285E+02 -.974E+01
   0.335E+03 -.343E+03 0.145E+03   -.355E+03 0.360E+03 -.154E+03   0.207E+02 -.162E+02 0.930E+01
   0.123E+03 -.481E+03 0.228E+02   -.122E+03 0.503E+03 -.252E+02   -.110E+01 -.218E+02 0.245E+01
   0.497E+02 0.142E+03 -.231E+03   -.418E+02 -.133E+03 0.226E+03   -.791E+01 -.866E+01 0.527E+01
   -.264E+03 0.485E+01 -.173E+03   0.275E+03 0.480E+01 0.174E+03   -.117E+02 -.969E+01 -.212E+00
   0.157E+03 0.193E+03 -.526E+02   -.165E+03 -.193E+03 0.258E+02   0.793E+01 0.219E+00 0.270E+02
   0.264E+03 0.183E+03 -.892E+02   -.282E+03 -.196E+03 0.678E+02   0.182E+02 0.129E+02 0.215E+02
   -.207E+03 -.372E+02 -.622E+02   0.209E+03 0.409E+02 0.363E+02   -.220E+01 -.371E+01 0.259E+02
   -.330E+03 -.523E+02 -.914E+01   0.350E+03 0.698E+02 -.169E+02   -.201E+02 -.175E+02 0.261E+02
   0.112E+03 -.190E+03 -.504E+02   -.119E+03 0.198E+03 0.228E+02   0.724E+01 -.820E+01 0.276E+02
   0.354E+03 0.360E+02 -.484E+01   -.368E+03 -.477E+02 0.334E+02   0.146E+02 0.117E+02 -.286E+02
   -.122E+03 0.343E+03 0.119E+02   0.125E+03 -.360E+03 0.130E+02   -.309E+01 0.172E+02 -.250E+02
   0.139E+03 -.709E+01 0.205E+03   -.136E+03 0.712E+01 -.201E+03   -.338E+01 -.413E-01 -.375E+01
   0.273E+03 0.422E+02 0.103E+02   -.298E+03 -.563E+02 -.130E+02   0.251E+02 0.142E+02 0.265E+01
   -.254E+03 0.272E+03 -.905E+02   0.266E+03 -.284E+03 0.983E+02   -.119E+02 0.120E+02 -.782E+01
   -.122E+03 0.517E+03 -.148E+02   0.125E+03 -.545E+03 0.201E+02   -.351E+01 0.290E+02 -.524E+01
   -.131E+03 -.270E+03 -.152E+02   0.134E+03 0.273E+03 0.434E+02   -.369E+01 -.270E+01 -.284E+02
   -.271E+03 -.244E+03 0.112E+03   0.292E+03 0.256E+03 -.915E+02   -.205E+02 -.118E+02 -.204E+02
   0.615E+02 -.931E+01 -.940E+02   -.714E+02 -.156E+01 0.967E+02   0.990E+01 0.109E+02 -.277E+01
 -----------------------------------------------------------------------------------------------
   -.163E+02 -.342E+02 0.106E+02   0.639E-12 -.127E-11 -.341E-12   0.165E+02 0.340E+02 -.108E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96702      7.97225      6.97419        -0.001834     -0.034904      0.012455
     -1.38728      5.09698      7.49135        -0.000490     -0.018888      0.010918
     -1.49169      2.74732      1.37536        -0.009806     -0.019624     -0.007554
      4.32596      8.80691      8.01764         0.022484      0.007136      0.016341
      3.96203      3.84673      6.08888         0.002880     -0.011558      0.018295
     -1.23889     10.35590     10.66012         0.014820      0.014705     -0.019307
      8.51287      6.64128      3.17406        -0.002009     -0.007608     -0.003053
      8.47336      1.46887      3.15942         0.011263      0.011381      0.000221
      8.60670      9.02983     12.54174         0.005133      0.004308     -0.006817
     -3.88598     11.49545     12.19826        -0.022525      0.006036      0.014139
      5.59963      8.77660     12.58113        -0.013867     -0.019643     -0.005315
     -5.22142      9.17461      1.74264         0.001868      0.016432      0.002456
      1.71432      2.82977      1.53409         0.029389      0.012579     -0.001886
     -1.23484      2.58780     12.18903        -0.007200     -0.024090     -0.002000
     10.01035      4.14978      3.36240        -0.008541     -0.017939     -0.007968
      5.50946      1.46782      2.74582        -0.035680      0.010274      0.017683
      1.75098      5.13466     10.48972        -0.046719     -0.030946      0.019737
      8.52883      1.30502      6.05034         0.046176     -0.020948     -0.004362
     -1.23188     10.38953      7.56550         0.011587     -0.010588      0.027724
      5.56554      6.75767      3.22158         0.004643     -0.026515     -0.022442
      1.72317     10.47629     10.99328        -0.001514     -0.016297      0.005499
     -2.73009      7.74933     10.59407        -0.031884      0.016683     -0.017362
      8.48416      6.40607      6.36055         0.006510      0.024935     -0.006749
     -1.26953      5.12223     10.62673         0.037275      0.016336     -0.000605
      5.51529      1.35335      5.99733        -0.022388     -0.002668     -0.020256
      5.46843      6.42305      6.46475         0.013702     -0.019846      0.009354
     -2.87921      7.66450      7.41288        -0.017459      0.014564     -0.003785
      3.96630      4.16626      2.93451        -0.025511     -0.005406     -0.038183
      3.34635      7.87332     10.87272        -0.012326      0.034938      0.020010
     10.11242      3.97867      6.43560        -0.006139     -0.002840      0.012029
      3.03369      0.12496      1.71403        -0.010413      0.013026     -0.011380
      1.50625      5.00111      7.32109        -0.000688      0.003144      0.001899
      1.86122     10.45190      7.75120         0.017395     -0.022642      0.065956
      2.01206      2.67520     12.23540         0.010515      0.004967      0.009657
      5.39063      9.37263      1.88687         0.039437      0.001398      0.007712
      4.30208     11.60480     12.20939        -0.002952      0.036757     -0.019431
     10.92483      0.26684      1.54356         0.024135      0.013484     -0.004874
     12.16838      1.11913      1.55613         0.004110      0.004156      0.007282
     -1.32518      8.73596     10.49393        -0.010123     -0.014502     -0.009029
      0.14798      5.41614     11.11196        -0.016458      0.003560     -0.011338
     -1.88407      6.51915      6.87574         0.004190      0.001578     -0.019552
      1.86801      6.39077      6.89619        -0.007117     -0.008708     -0.016598
      6.88976      1.82947      6.44948        -0.021012      0.022361     -0.005755
      5.07360     10.34667     11.91516        -0.007158     -0.001688     -0.007052
      6.80419      9.83141      2.05570        -0.009665      0.001715      0.005924
     -5.27118     10.49203     12.03700        -0.003821      0.008604     -0.012397
      8.72042      2.99433      3.52664         0.013717      0.011416      0.005328
      4.88626      5.00146      6.80256        -0.006673     -0.005681     -0.001943
      4.86157      3.08388      2.36700         0.010494     -0.004267      0.004848
      2.32853      8.86583     11.38762         0.012904     -0.001331      0.003209
      0.52897      9.81987      7.19855        -0.010234     -0.007996      0.012180
      9.10930      4.92456      7.09314         0.013113     -0.018111     -0.003876
      0.48737      2.53781     12.14921         0.020275      0.000325     -0.009323
      2.29999      1.36601      2.25894         0.007379     -0.011501     -0.003161
      7.04964      6.54585      2.45450        -0.013694      0.004290      0.002613
     11.36928      3.32926      2.73004         0.000885      0.006464      0.001213
     -2.48606     10.92550     11.44284         0.005335     -0.004123      0.005478
     -1.69078      3.68897     10.89502        -0.004477      0.015315     -0.011393
     11.39961      4.00560      7.35826        -0.008357      0.010328      0.000250
      4.51469      7.38635      7.22820        -0.010960     -0.007424      0.016837
     -1.60039     11.69768      6.44742         0.025305     -0.001644      0.000933
      4.45297      7.63038     11.86509         0.007004     -0.001918      0.006576
      4.91020      8.37431      2.91983        -0.004470     -0.002687      0.005959
      4.50563      0.21147      2.14219        -0.002418     -0.002380     -0.018018
     -4.16360      7.55720      6.60998        -0.001447     -0.009070     -0.018793
      2.47670      3.86547     11.37158         0.002695      0.001636     -0.001042
      2.51887      4.05137      2.52575         0.009341     -0.007523     -0.000416
      2.94323     11.62441     11.54771         0.017590      0.011498      0.021913
      8.97848      8.17183      3.12938         0.007868      0.003556     -0.001323
      2.12735     11.78297      7.13757        -0.013768      0.049506     -0.023370
      2.41062      3.97961      6.56344        -0.014422     -0.020952      0.002660
     -4.11115      8.18300     11.41604        -0.003346      0.001068     -0.012769
      9.71054      0.89791      2.14261        -0.004342      0.004797      0.003705
      0.03913      3.01264      1.63494        -0.003107      0.009385      0.001222
      0.13611     10.76718     11.42021        -0.016485     -0.011857      0.002007
     -2.25971      6.11564     11.13837         0.002620     -0.025102     -0.001449
      0.05350      4.66088      6.84423        -0.000698     -0.013813     -0.003704
      2.98491      9.44519      7.26770        -0.010226      0.013571      0.000741
      4.47812      2.39781      6.59755         0.003646     -0.016836     -0.003532
      7.16521      8.35210     12.22303        -0.006006      0.006473     -0.010289
      4.43277     10.65435      2.20697        -0.010549      0.015350      0.004058
      2.64543      1.42582     11.67975         0.002828      0.018578     -0.006308
      9.58376      5.60426      2.58609         0.000794      0.000181     -0.000006
      6.84176      6.57146      7.06834        -0.018170     -0.004369      0.001691
      7.14234      1.22946      2.32607         0.024351     -0.005223     -0.007512
     -2.15656      8.97000      7.10799         0.009700      0.005961     -0.002393
      2.70205      6.57897     10.43917         0.006134      0.018252     -0.009685
      4.44276      5.56190      2.62930         0.018714      0.019010      0.008649
     11.86258      1.13096     12.00760        -0.002097     -0.009079      0.000351
     -4.37020     10.61849      2.24190         0.006907     -0.006028     -0.000461
      9.65031      2.54271      6.50542        -0.000317      0.000596      0.004440
     11.95623      3.21418     13.88181         0.004134      0.000246     -0.005056
     -1.18356     10.96676      9.13591        -0.000531     -0.005960     -0.003355
     -1.17251      5.26891      9.06002         0.000336      0.008440      0.007797
      4.00761      8.49313      9.57037        -0.002011      0.005813     -0.000501
      5.34798      1.40445      4.50803        -0.000042     -0.009281      0.015763
      4.99855      8.94395      0.49050         0.002459      0.005176     -0.008547
      2.96763      0.11741      0.20774        -0.008944      0.002712      0.016964
     10.54284      4.44533      5.07339         0.003512      0.001644      0.024391
      5.34398      6.67398      4.99696        -0.005937      0.005304     -0.012348
     -3.13853      7.40782      8.86585        -0.004406     -0.010819      0.002779
      1.63034      4.68224      8.78956        -0.001612      0.002967     -0.003876
      4.03369      4.01273      4.51216        -0.001272     -0.008792      0.004767
      3.94025     11.55626     13.78216         0.005486      0.000565      0.017923
     -4.98734      8.72037      0.12576        -0.009600      0.009684     -0.012735
      8.59825      0.58389      4.50226         0.002600     -0.004667      0.036134
      1.91280     10.49613      9.23795         0.007672      0.001061     -0.029806
      2.43473      2.97896     13.67302        -0.005461     -0.000980     -0.015951
      8.20948      6.21249      4.72405        -0.001930      0.001035     -0.000682
 -----------------------------------------------------------------------------------
    total drift:                                0.131129     -0.231855     -0.232611


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75546439 eV

  energy  without entropy=    -1002.75546439  energy(sigma->0) =    -1002.75546439
 


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


    POTLOK:  cpu time      2.5561: real time      2.5622


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


 stress matrix after NEB project (eV)
      0.16213     -0.10228     -0.04698
     -0.09909      0.11819     -0.08421
     -0.04664     -0.08272      0.00327
  FORCES: max atom, RMS     0.071871    0.024175
  FORCE total and by dimension    0.252392    0.065956
  Stress total and by dimension    0.280827    0.162128


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


    WAVPRE:  cpu time     11.1743: real time     11.3120
    FEWALD:  cpu time      0.0023: real time      0.0023
    GENKIN:  cpu time      0.0028: real time      0.0028

 real space projection operators:
  total allocation   :      44860.08 KBytes
  max/ min on nodes  :       1652.12        956.48

    ORTHCH:  cpu time      0.2013: real time      0.2021
    POTLOK:  cpu time      2.5736: real time      2.5803
    EDDIAG:  cpu time      0.7302: real time      0.7322
     LOOP+:  cpu time    441.7647: real time    443.9659


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




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


    TRIAL :  cpu time      3.8627: real time      3.8731
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.8718: real time      3.8822

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.8411016E-02  (-0.1078089E+00)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683023 magnetization       0.0628204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63692.96957935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.68012616
  PAW double counting   =     84698.65546656   -92132.86525943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.63799796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74705328 eV

  energy without entropy =    -1002.74705328  energy(sigma->0) =    -1002.74705328


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




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


    TRIAL :  cpu time      4.1042: real time      4.1150
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.1055: real time      4.1163

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.6863754E-02  (-0.6863754E-02)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683023 magnetization       0.0628204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63692.96957935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.68012616
  PAW double counting   =     84698.65546656   -92132.86525943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.64486172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75391703 eV

  energy without entropy =    -1002.75391703  energy(sigma->0) =    -1002.75391703


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




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


    TRIAL :  cpu time      4.4650: real time      4.4769
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.4660: real time      4.4782

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.4568007E-03  (-0.4568005E-03)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683023 magnetization       0.0628204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63692.96957935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.68012616
  PAW double counting   =     84698.65546656   -92132.86525943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.64531852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75437383 eV

  energy without entropy =    -1002.75437383  energy(sigma->0) =    -1002.75437383


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




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


    TRIAL :  cpu time      4.2741: real time      4.2857
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.2755: real time      4.2871

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.3816574E-04  (-0.3816549E-04)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.0683023 magnetization       0.0628204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63692.96957935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.68012616
  PAW double counting   =     84698.65546656   -92132.86525943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.64535669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75441200 eV

  energy without entropy =    -1002.75441200  energy(sigma->0) =    -1002.75441200


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




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


    TRIAL :  cpu time      4.4363: real time      4.4480
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      4.5922: real time      4.6046

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.7366092E-05  (-0.7365992E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0623395 magnetization       0.0627804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63692.96957935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.68012616
  PAW double counting   =     84698.65546656   -92132.86525943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.64536405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75441937 eV

  energy without entropy =    -1002.75441937  energy(sigma->0) =    -1002.75441937


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




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


    POTLOK:  cpu time      0.4536: real time      0.4549
    SETDIJ:  cpu time      1.9370: real time      1.9420
    TRIAL :  cpu time      2.5759: real time      2.5830
    CORREC:  cpu time      3.5291: real time      3.5388
    CHARGE:  cpu time      0.1560: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      8.6525: real time      8.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2351052E-02  (-0.1062378E-03)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0600889 magnetization       0.0627821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63698.15500048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98811143
  PAW double counting   =     84691.63692430   -92125.44638781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.16590650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75206831 eV

  energy without entropy =    -1002.75206831  energy(sigma->0) =    -1002.75206831


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




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


    POTLOK:  cpu time      0.4384: real time      0.4395
    SETDIJ:  cpu time      1.9843: real time      1.9895
    TRIAL :  cpu time      2.5900: real time      2.5973
    CORREC:  cpu time     14.3058: real time     14.3442
    CHARGE:  cpu time      0.1653: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time     19.4852: real time     19.5380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1087199E-03  (-0.2514380E-03)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0602958 magnetization       0.0627984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63697.59084765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96269294
  PAW double counting   =     84691.40276626   -92124.99984168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.91713763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75217703 eV

  energy without entropy =    -1002.75217703  energy(sigma->0) =    -1002.75217703


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




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


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      1.9917: real time      1.9969
    TRIAL :  cpu time      2.5732: real time      2.5804
    CORREC:  cpu time      3.5663: real time      3.5757
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      8.7978: real time      8.8215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2990148E-03  (-0.5585871E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0613766 magnetization       0.0628067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63696.90767682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91730930
  PAW double counting   =     84692.67908581   -92126.38160875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.44977634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75247605 eV

  energy without entropy =    -1002.75247605  energy(sigma->0) =    -1002.75247605


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




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


    POTLOK:  cpu time      0.4379: real time      0.4393
    SETDIJ:  cpu time      2.0017: real time      2.0069
    TRIAL :  cpu time      2.5861: real time      2.5930
    CORREC:  cpu time     14.3810: real time     14.4237
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time     19.5630: real time     19.6196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5659899E-04  (-0.9889927E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0564754 magnetization       0.0628541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63697.14035419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92361526
  PAW double counting   =     84693.21895436   -92127.08316907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.06176975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75253265 eV

  energy without entropy =    -1002.75253265  energy(sigma->0) =    -1002.75253265


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




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


    POTLOK:  cpu time      0.4388: real time      0.4399
    SETDIJ:  cpu time      1.9842: real time      1.9894
    TRIAL :  cpu time      2.5751: real time      2.5823
    CORREC:  cpu time      3.5474: real time      3.5570
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      8.7044: real time      8.7281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2874689E-03  (-0.1264233E-03)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0541735 magnetization       0.0628623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63696.37966365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87235343
  PAW double counting   =     84694.69271098   -92128.47470216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.85370946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75282012 eV

  energy without entropy =    -1002.75282012  energy(sigma->0) =    -1002.75282012


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




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


    POTLOK:  cpu time      0.4910: real time      0.4921
    SETDIJ:  cpu time      2.0171: real time      2.0224
    TRIAL :  cpu time      2.6428: real time      2.6502
    CORREC:  cpu time      3.5565: real time      3.5659
    CHARGE:  cpu time      0.1569: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      8.8657: real time      8.8897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140803E-03  (-0.8928046E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0562592 magnetization       0.0628811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.61512475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.83251101
  PAW double counting   =     84694.88823458   -92128.51764660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.73109918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75293420 eV

  energy without entropy =    -1002.75293420  energy(sigma->0) =    -1002.75293420


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




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


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      2.0154: real time      2.0206
    TRIAL :  cpu time      2.5669: real time      2.5741
    CORREC:  cpu time      3.6426: real time      3.6523
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      8.8496: real time      8.8735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7200005E-04  (-0.5500490E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0587771 magnetization       0.0629084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.23980478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80243415
  PAW double counting   =     84695.91373554   -92129.78056475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.83899710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75300620 eV

  energy without entropy =    -1002.75300620  energy(sigma->0) =    -1002.75300620


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




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


    POTLOK:  cpu time      0.5254: real time      0.5269
    SETDIJ:  cpu time      2.0120: real time      2.0173
    TRIAL :  cpu time      2.5917: real time      2.5989
    CORREC:  cpu time      3.6779: real time      3.6876
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      8.9621: real time      8.9862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5827069E-04  (-0.4111274E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0590233 magnetization       0.0629375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.11870508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78695417
  PAW double counting   =     84696.66381663   -92130.76749830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.70782263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75306447 eV

  energy without entropy =    -1002.75306447  energy(sigma->0) =    -1002.75306447


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




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


    POTLOK:  cpu time      0.4492: real time      0.4505
    SETDIJ:  cpu time      2.0613: real time      2.0667
    TRIAL :  cpu time      2.6198: real time      2.6271
    CORREC:  cpu time      3.6025: real time      3.6120
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      8.8883: real time      8.9124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627516E-04  (-0.1398570E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0583863 magnetization       0.0629551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63694.84963877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77124197
  PAW double counting   =     84696.72474758   -92130.82700483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96264742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75311074 eV

  energy without entropy =    -1002.75311074  energy(sigma->0) =    -1002.75311074


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




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


    POTLOK:  cpu time      0.4490: real time      0.4503
    SETDIJ:  cpu time      2.0810: real time      2.0864
    TRIAL :  cpu time      2.5940: real time      2.6010
    CORREC:  cpu time     14.7365: real time     14.7762
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time     20.0169: real time     20.0708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531000E-04  (-0.5588941E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0578676 magnetization       0.0630769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63694.69831290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76563848
  PAW double counting   =     84696.46030422   -92130.47526247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.19568412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75312605 eV

  energy without entropy =    -1002.75312605  energy(sigma->0) =    -1002.75312605


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




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


    POTLOK:  cpu time      0.4480: real time      0.4493
    SETDIJ:  cpu time      2.0940: real time      2.0994
    TRIAL :  cpu time      2.5850: real time      2.5922
    CORREC:  cpu time      3.6221: real time      3.6317
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      8.9098: real time      8.9340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1021785E-03  (-0.2063168E-03)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0613729 magnetization       0.0630371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63694.81950912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78626131
  PAW double counting   =     84694.53702371   -92128.23015521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.41683530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75302387 eV

  energy without entropy =    -1002.75302387  energy(sigma->0) =    -1002.75302387


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




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


    POTLOK:  cpu time      0.4439: real time      0.4452
    SETDIJ:  cpu time      2.1023: real time      2.1077
    TRIAL :  cpu time      2.5856: real time      2.5929
    CORREC:  cpu time      3.6399: real time      3.6495
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.9280: real time      8.9523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2069510E-03  (-0.2616993E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0616476 magnetization       0.0629981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.34163343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80680260
  PAW double counting   =     84695.07179201   -92129.06563614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.61474661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75323082 eV

  energy without entropy =    -1002.75323082  energy(sigma->0) =    -1002.75323082


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




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


    POTLOK:  cpu time      0.4417: real time      0.4430
    SETDIJ:  cpu time      2.1502: real time      2.1557
    TRIAL :  cpu time      2.5819: real time      2.5907
    CORREC:  cpu time      3.7316: real time      3.7414
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      9.0735: real time      9.0994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2600429E-04  (-0.8618115E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0625151 magnetization       0.0629754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.24223931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80351159
  PAW double counting   =     84694.93900388   -92128.90632181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.73740192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75325683 eV

  energy without entropy =    -1002.75325683  energy(sigma->0) =    -1002.75325683


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




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


    POTLOK:  cpu time      0.5015: real time      0.5029
    SETDIJ:  cpu time      2.1399: real time      2.1454
    TRIAL :  cpu time      2.5559: real time      2.5632
    CORREC:  cpu time      3.6796: real time      3.6893
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      9.0325: real time      9.0572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9180250E-05  (-0.4216279E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0627650 magnetization       0.0629763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.28052179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80574930
  PAW double counting   =     84694.95458688   -92128.95713760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.66613354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75326601 eV

  energy without entropy =    -1002.75326601  energy(sigma->0) =    -1002.75326601


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




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


    POTLOK:  cpu time      0.4435: real time      0.4448
    SETDIJ:  cpu time      2.1321: real time      2.1376
    TRIAL :  cpu time      2.5564: real time      2.5635
    CORREC:  cpu time      3.6619: real time      3.6716
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      8.9489: real time      8.9754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3485620E-05  (-0.2793193E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0628468 magnetization       0.0629751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.31597788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80745635
  PAW double counting   =     84694.98334957   -92128.99974270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.61854557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75326949 eV

  energy without entropy =    -1002.75326949  energy(sigma->0) =    -1002.75326949


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




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


    POTLOK:  cpu time      0.4476: real time      0.4489
    SETDIJ:  cpu time      2.1439: real time      2.1494
    TRIAL :  cpu time      2.5889: real time      2.5961
    CORREC:  cpu time      3.6646: real time      3.6764
    CHARGE:  cpu time      0.1558: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      9.0016: real time      9.0281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2135144E-05  (-0.2509030E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0629568 magnetization       0.0629733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.32467985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80812472
  PAW double counting   =     84694.98327573   -92128.99904187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.61114110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75327163 eV

  energy without entropy =    -1002.75327163  energy(sigma->0) =    -1002.75327163


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




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


    POTLOK:  cpu time      0.4424: real time      0.4438
    SETDIJ:  cpu time      2.1246: real time      2.1301
    TRIAL :  cpu time      2.5688: real time      2.5760
    CORREC:  cpu time      3.7001: real time      3.7099
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      8.9999: real time      9.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012574E-05  (-0.2269894E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0630365 magnetization       0.0629710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.34114680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80909798
  PAW double counting   =     84694.99096578   -92129.00972535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.59265600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75327364 eV

  energy without entropy =    -1002.75327364  energy(sigma->0) =    -1002.75327364


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




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


    POTLOK:  cpu time      0.4796: real time      0.4811
    SETDIJ:  cpu time      2.1345: real time      2.1400
    TRIAL :  cpu time      2.5837: real time      2.5910
    CORREC:  cpu time      3.6677: real time      3.6774
    CHARGE:  cpu time      0.1538: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      9.0210: real time      9.0460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1853419E-05  (-0.2069050E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0631149 magnetization       0.0629688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.35376887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80991107
  PAW double counting   =     84694.99471372   -92129.01431390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.58000825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75327550 eV

  energy without entropy =    -1002.75327550  energy(sigma->0) =    -1002.75327550


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




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


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      2.1175: real time      2.1229
    TRIAL :  cpu time      2.5650: real time      2.5722
    CORREC:  cpu time      3.6604: real time      3.6701
    CHARGE:  cpu time      0.1536: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      8.9649: real time      8.9895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1716471E-05  (-0.1870204E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0631805 magnetization       0.0629665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.36725363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81074842
  PAW double counting   =     84694.99942449   -92129.02031808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56606915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75327721 eV

  energy without entropy =    -1002.75327721  energy(sigma->0) =    -1002.75327721


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




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


    POTLOK:  cpu time      0.5055: real time      0.5067
    SETDIJ:  cpu time      2.1237: real time      2.1292
    TRIAL :  cpu time      2.5627: real time      2.5698
    CORREC:  cpu time      3.6884: real time      3.6981
    CHARGE:  cpu time      0.1541: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      9.0352: real time      9.0600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1557739E-05  (-0.1668617E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0632436 magnetization       0.0629645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.37909306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81150803
  PAW double counting   =     84695.00259691   -92129.02406222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55441917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75327877 eV

  energy without entropy =    -1002.75327877  energy(sigma->0) =    -1002.75327877


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




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


    POTLOK:  cpu time      0.4408: real time      0.4418
    SETDIJ:  cpu time      2.1284: real time      2.1338
    TRIAL :  cpu time      2.5809: real time      2.5881
    CORREC:  cpu time      3.6464: real time      3.6560
    CHARGE:  cpu time      0.1544: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      8.9521: real time      8.9765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377397E-05  (-0.1451688E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0632962 magnetization       0.0629626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.39088564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81224854
  PAW double counting   =     84695.00608539   -92129.02835748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.54256170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328015 eV

  energy without entropy =    -1002.75328015  energy(sigma->0) =    -1002.75328015


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




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


    POTLOK:  cpu time      0.4399: real time      0.4409
    SETDIJ:  cpu time      2.1143: real time      2.1197
    TRIAL :  cpu time      2.5828: real time      2.5900
    CORREC:  cpu time      3.7051: real time      3.7149
    CHARGE:  cpu time      0.1552: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      8.9982: real time      9.0228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151217E-05  (-0.1246508E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0633468 magnetization       0.0629611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.40095518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81289732
  PAW double counting   =     84695.00831832   -92129.03090888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.53282361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328130 eV

  energy without entropy =    -1002.75328130  energy(sigma->0) =    -1002.75328130


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      2.1395: real time      2.1450
    TRIAL :  cpu time      2.5875: real time      2.5948
    CORREC:  cpu time      3.7234: real time      3.7335
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      9.0628: real time      9.0876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9248906E-06  (-0.1058445E-05)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0633871 magnetization       0.0629597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.41069059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81350720
  PAW double counting   =     84695.01092815   -92129.03415536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.52306236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328222 eV

  energy without entropy =    -1002.75328222  energy(sigma->0) =    -1002.75328222


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




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


    POTLOK:  cpu time      0.5151: real time      0.5163
    SETDIJ:  cpu time      2.1313: real time      2.1368
    TRIAL :  cpu time      2.5783: real time      2.5855
    CORREC:  cpu time      3.6755: real time      3.6856
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      9.0568: real time      9.0815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7049093E-06  (-0.9191762E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0634285 magnetization       0.0629585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.41848253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81401393
  PAW double counting   =     84695.01228573   -92129.03564907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.51564173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328293 eV

  energy without entropy =    -1002.75328293  energy(sigma->0) =    -1002.75328293


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




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


    POTLOK:  cpu time      0.4446: real time      0.4456
    SETDIJ:  cpu time      2.1343: real time      2.1398
    TRIAL :  cpu time      2.6380: real time      2.6453
    CORREC:  cpu time      3.7058: real time      3.7158
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      9.0779: real time      9.1024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5540933E-06  (-0.7945009E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0634598 magnetization       0.0629575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.42640522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81450592
  PAW double counting   =     84695.01446301   -92129.03844687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.50759106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328348 eV

  energy without entropy =    -1002.75328348  energy(sigma->0) =    -1002.75328348


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




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


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      2.1148: real time      2.1203
    TRIAL :  cpu time      2.6253: real time      2.6327
    CORREC:  cpu time      3.7320: real time      3.7421
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      9.0696: real time      9.0944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4169560E-06  (-0.7042454E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0634958 magnetization       0.0629568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.43236479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81490022
  PAW double counting   =     84695.01531778   -92129.03930337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.50202447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328390 eV

  energy without entropy =    -1002.75328390  energy(sigma->0) =    -1002.75328390


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




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


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      2.1461: real time      2.1518
    TRIAL :  cpu time      2.5732: real time      2.5801
    CORREC:  cpu time      3.6831: real time      3.6931
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      9.0204: real time      9.0446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3357127E-06  (-0.6166676E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0635201 magnetization       0.0629560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.43905255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81530871
  PAW double counting   =     84695.01749607   -92129.04219075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.49503646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328424 eV

  energy without entropy =    -1002.75328424  energy(sigma->0) =    -1002.75328424


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




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


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      2.1273: real time      2.1330
    TRIAL :  cpu time      2.6146: real time      2.6216
    CORREC:  cpu time      3.6807: real time      3.6906
    CHARGE:  cpu time      0.1538: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      9.0378: real time      9.0622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2493034E-06  (-0.5584957E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0635533 magnetization       0.0629555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.44348338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81561257
  PAW double counting   =     84695.01793423   -92129.04247247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.49106617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328448 eV

  energy without entropy =    -1002.75328448  energy(sigma->0) =    -1002.75328448


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




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


    POTLOK:  cpu time      0.4694: real time      0.4708
    SETDIJ:  cpu time      2.1569: real time      2.1625
    TRIAL :  cpu time      3.2162: real time      3.2249
    CORREC:  cpu time      4.0449: real time      4.0557
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time     10.0444: real time     10.0716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123124E-06  (-0.4881333E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0635707 magnetization       0.0629548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.44942699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81596574
  PAW double counting   =     84695.02038563   -92129.04581903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.48458079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328470 eV

  energy without entropy =    -1002.75328470  energy(sigma->0) =    -1002.75328470


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




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


    POTLOK:  cpu time      0.5256: real time      0.5271
    SETDIJ:  cpu time      2.1412: real time      2.1467
    TRIAL :  cpu time      2.5838: real time      2.5907
    CORREC:  cpu time      3.7554: real time      3.7655
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      9.1616: real time      9.1862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432491E-06  (-0.4536940E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0636030 magnetization       0.0629544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.45237239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81618781
  PAW double counting   =     84695.02017221   -92129.04519303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.48227017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328484 eV

  energy without entropy =    -1002.75328484  energy(sigma->0) =    -1002.75328484


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




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


    POTLOK:  cpu time      0.4462: real time      0.4475
    SETDIJ:  cpu time      2.1450: real time      2.1505
    TRIAL :  cpu time      2.5857: real time      2.5929
    CORREC:  cpu time      3.6968: real time      3.7065
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      9.0399: real time      9.0645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429871E-06  (-0.3956120E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0636151 magnetization       0.0629538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.45783026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81650311
  PAW double counting   =     84695.02277888   -92129.04896458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.47596288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328498 eV

  energy without entropy =    -1002.75328498  energy(sigma->0) =    -1002.75328498


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




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


    POTLOK:  cpu time      0.4600: real time      0.4613
    SETDIJ:  cpu time      2.1463: real time      2.1518
    TRIAL :  cpu time      2.5796: real time      2.5868
    CORREC:  cpu time      3.7171: real time      3.7270
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      9.0739: real time      9.0985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8675852E-07  (-0.3762089E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0636456 magnetization       0.0629536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.45951663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81665869
  PAW double counting   =     84695.02180953   -92129.04738250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.47504489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328507 eV

  energy without entropy =    -1002.75328507  energy(sigma->0) =    -1002.75328507


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




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


    POTLOK:  cpu time      0.4989: real time      0.5003
    SETDIJ:  cpu time      2.1363: real time      2.1420
    TRIAL :  cpu time      2.5539: real time      2.5612
    CORREC:  cpu time      3.6279: real time      3.6375
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      8.9741: real time      8.9988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051958E-06  (-0.3308739E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0636556 magnetization       0.0629530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.46438421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81693629
  PAW double counting   =     84695.02424413   -92129.05108567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.46918645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328518 eV

  energy without entropy =    -1002.75328518  energy(sigma->0) =    -1002.75328518


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




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


    POTLOK:  cpu time      0.4910: real time      0.4925
    SETDIJ:  cpu time      2.1213: real time      2.1265
    TRIAL :  cpu time      2.5481: real time      2.5543
    CORREC:  cpu time      3.6699: real time      3.6788
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.9836: real time      9.0063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6442133E-07  (-0.3193731E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0636832 magnetization       0.0629527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.46545329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81705439
  PAW double counting   =     84695.02303855   -92129.04929440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.46882123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328524 eV

  energy without entropy =    -1002.75328524  energy(sigma->0) =    -1002.75328524


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




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


    POTLOK:  cpu time      0.4477: real time      0.4487
    SETDIJ:  cpu time      2.1069: real time      2.1119
    TRIAL :  cpu time      2.5580: real time      2.5643
    CORREC:  cpu time      3.6639: real time      3.6730
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      8.9291: real time      8.9513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8902862E-07  (-0.2835252E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0636933 magnetization       0.0629522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.46952803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81728937
  PAW double counting   =     84695.02500526   -92129.05242588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.46381680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328533 eV

  energy without entropy =    -1002.75328533  energy(sigma->0) =    -1002.75328533


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




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


    POTLOK:  cpu time      0.4512: real time      0.4522
    SETDIJ:  cpu time      2.1312: real time      2.1363
    TRIAL :  cpu time      2.5629: real time      2.5692
    CORREC:  cpu time      3.7134: real time      3.7224
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      9.0110: real time      9.0333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5902257E-07  (-0.2730637E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0637174 magnetization       0.0629520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.47041791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81738942
  PAW double counting   =     84695.02399803   -92129.05100826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.46343740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328539 eV

  energy without entropy =    -1002.75328539  energy(sigma->0) =    -1002.75328539


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




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


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      2.1267: real time      2.1317
    TRIAL :  cpu time      2.5377: real time      2.5440
    CORREC:  cpu time      3.6464: real time      3.6553
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      8.9149: real time      8.9368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7719791E-07  (-0.2433065E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0637281 magnetization       0.0629516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.47367834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81758199
  PAW double counting   =     84695.02549779   -92129.05348776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45938988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328546 eV

  energy without entropy =    -1002.75328546  energy(sigma->0) =    -1002.75328546


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




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


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      2.1506: real time      2.1556
    TRIAL :  cpu time      2.5855: real time      2.5919
    CORREC:  cpu time      3.6771: real time      3.6860
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      9.0341: real time      9.0564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5075708E-07  (-0.2321171E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0637488 magnetization       0.0629513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.47452448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81767030
  PAW double counting   =     84695.02483607   -92129.05260630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45885185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328552 eV

  energy without entropy =    -1002.75328552  energy(sigma->0) =    -1002.75328552


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




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


    POTLOK:  cpu time      0.4532: real time      0.4542
    SETDIJ:  cpu time      2.1017: real time      2.1067
    TRIAL :  cpu time      2.5724: real time      2.5787
    CORREC:  cpu time      3.7097: real time      3.7187
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.9903: real time      9.0124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5989568E-07  (-0.2095696E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0637599 magnetization       0.0629511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.47706547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81782464
  PAW double counting   =     84695.02597552   -92129.05453519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45567581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328558 eV

  energy without entropy =    -1002.75328558  energy(sigma->0) =    -1002.75328558


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




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


    POTLOK:  cpu time      0.5136: real time      0.5148
    SETDIJ:  cpu time      2.1318: real time      2.1369
    TRIAL :  cpu time      2.5388: real time      2.5451
    CORREC:  cpu time      3.7034: real time      3.7124
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      9.0403: real time      9.0622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4153117E-07  (-0.1996067E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0637779 magnetization       0.0629508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.47790581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81790454
  PAW double counting   =     84695.02561396   -92129.05410968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45497936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328562 eV

  energy without entropy =    -1002.75328562  energy(sigma->0) =    -1002.75328562


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




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


    POTLOK:  cpu time      0.4501: real time      0.4511
    SETDIJ:  cpu time      2.1163: real time      2.1213
    TRIAL :  cpu time      2.5697: real time      2.5760
    CORREC:  cpu time      3.6336: real time      3.6424
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      8.9218: real time      8.9436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4592584E-07  (-0.1839235E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0637889 magnetization       0.0629505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.47993989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81803076
  PAW double counting   =     84695.02652399   -92129.05566592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45242535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328566 eV

  energy without entropy =    -1002.75328566  energy(sigma->0) =    -1002.75328566


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




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


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      2.1284: real time      2.1334
    TRIAL :  cpu time      2.6020: real time      2.6084
    CORREC:  cpu time      3.6319: real time      3.6408
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      8.9655: real time      8.9874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3397872E-07  (-0.1775043E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638054 magnetization       0.0629503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48073776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81810296
  PAW double counting   =     84695.02631702   -92129.05547452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45168414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328570 eV

  energy without entropy =    -1002.75328570  energy(sigma->0) =    -1002.75328570


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




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


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      2.1247: real time      2.1297
    TRIAL :  cpu time      2.5668: real time      2.5753
    CORREC:  cpu time      3.6394: real time      3.6483
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      8.9465: real time      8.9709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4026515E-07  (-0.1621941E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638155 magnetization       0.0629500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48249380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81821281
  PAW double counting   =     84695.02711234   -92129.05685095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44945687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328574 eV

  energy without entropy =    -1002.75328574  energy(sigma->0) =    -1002.75328574


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




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


    POTLOK:  cpu time      0.5142: real time      0.5154
    SETDIJ:  cpu time      2.1176: real time      2.1226
    TRIAL :  cpu time      2.5523: real time      2.5586
    CORREC:  cpu time      3.6816: real time      3.6905
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      9.0184: real time      9.0406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2782326E-07  (-0.1509469E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638302 magnetization       0.0629498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48316556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81827503
  PAW double counting   =     84695.02691625   -92129.05668159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44882064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328577 eV

  energy without entropy =    -1002.75328577  energy(sigma->0) =    -1002.75328577


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




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


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      2.1320: real time      2.1370
    TRIAL :  cpu time      2.5573: real time      2.5636
    CORREC:  cpu time      3.6521: real time      3.6610
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      8.9584: real time      8.9801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2342858E-07  (-0.1330000E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638388 magnetization       0.0629497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48465830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81836848
  PAW double counting   =     84695.02759981   -92129.05789648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44689004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328579 eV

  energy without entropy =    -1002.75328579  energy(sigma->0) =    -1002.75328579


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




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


    POTLOK:  cpu time      0.4466: real time      0.4476
    SETDIJ:  cpu time      2.1324: real time      2.1375
    TRIAL :  cpu time      2.6053: real time      2.6118
    CORREC:  cpu time      3.7388: real time      3.7479
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      9.0751: real time      9.0977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7130438E-09  (-0.1259795E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638511 magnetization       0.0629495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48517980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81841844
  PAW double counting   =     84695.02740912   -92129.05774022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44638406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328579 eV

  energy without entropy =    -1002.75328579  energy(sigma->0) =    -1002.75328579


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




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


    POTLOK:  cpu time      0.4458: real time      0.4469
    SETDIJ:  cpu time      2.1453: real time      2.1504
    TRIAL :  cpu time      2.5364: real time      2.5427
    CORREC:  cpu time      3.6443: real time      3.6532
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      8.9249: real time      8.9468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7334165E-08  (-0.1165134E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638592 magnetization       0.0629494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48636695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81849449
  PAW double counting   =     84695.02789582   -92129.05865558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44484431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328578 eV

  energy without entropy =    -1002.75328578  energy(sigma->0) =    -1002.75328578


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




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


    POTLOK:  cpu time      0.4755: real time      0.4766
    SETDIJ:  cpu time      2.1335: real time      2.1386
    TRIAL :  cpu time      2.5320: real time      2.5383
    CORREC:  cpu time      3.6760: real time      3.6849
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      8.9813: real time      9.0035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2076558E-07  (-0.1119301E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638699 magnetization       0.0629492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48689058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81854139
  PAW double counting   =     84695.02776129   -92129.05859803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44429057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328576 eV

  energy without entropy =    -1002.75328576  energy(sigma->0) =    -1002.75328576


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




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


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      2.1348: real time      2.1399
    TRIAL :  cpu time      2.5002: real time      2.5064
    CORREC:  cpu time      3.6633: real time      3.6722
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.9084: real time      8.9302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2159504E-07  (-0.1023017E-06)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638773 magnetization       0.0629492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48788524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81860721
  PAW double counting   =     84695.02806819   -92129.05925641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44301022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328574 eV

  energy without entropy =    -1002.75328574  energy(sigma->0) =    -1002.75328574


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




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


    POTLOK:  cpu time      0.5224: real time      0.5236
    SETDIJ:  cpu time      2.1416: real time      2.1466
    TRIAL :  cpu time      2.4804: real time      2.4866
    CORREC:  cpu time      3.6947: real time      3.7037
    EDDIAG:  cpu time      0.6576: real time      0.6592
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      9.6528: real time      9.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3310561E-07  (-0.9584848E-07)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638863 magnetization       0.0629491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.79428203
  Ewald energy   TEWEN  =     -6074.68093289
  -Hartree energ DENC   =    -63695.48838694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81865059
  PAW double counting   =     84695.02792716   -92129.05920729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44245997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75328571 eV

  energy without entropy =    -1002.75328571  energy(sigma->0) =    -1002.75328571


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


  average scaling for gradient   1.3707


 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 -88.1597       2 -54.4340       3 -51.8201       4 -54.5550       5 -54.7763
       6 -50.7687       7 -50.5844       8 -52.0978       9 -50.2450      10-103.6315
      11-105.1242      12-103.8688      13-104.7806      14-105.3423      15-103.9978
      16-105.1569      17-106.0182      18-105.6603      19-105.9391      20-105.3322
      21-105.4686      22-104.2103      23-105.4658      24 -85.1259      25 -85.4515
      26 -86.1513      27 -85.3612      28 -85.1793      29 -85.5065      30 -85.1210
      31 -83.7038      32 -85.9831      33 -86.0617      34 -84.2112      35 -85.2428
      36 -85.6001      37 -86.2889      38-126.0453      39-122.8714      40-125.3670
      41-126.4859      42-125.7146      43-125.4526      44-125.4397      45-124.9552
      46-122.2444      47-123.5186      48-126.9983      49-125.1875      50-125.4729
      51-126.7830      52-125.2334      53-124.6833      54-124.1828      55-123.0195
      56-123.3391      57-122.5349      58-125.2250      59-126.3499      60-126.9800
      61-125.5884      62-125.3152      63-125.2500      64-124.1593      65-125.3618
      66-124.7680      67-125.0465      68-125.5332      69-122.4844      70-125.9124
      71-126.9684      72-122.4777      73-126.3054      74-123.6047      75-123.1121
      76-124.8161      77-126.8281      78-127.0497      79-126.5806      80-122.7502
      81-126.9613      82-124.0625      83-122.5802      84-125.8949      85-123.6586
      86-125.6637      87-125.7702      88-125.1716      89-125.6236      90-123.8741
      91-125.4577      92-123.6575      93-123.2954      94-126.4791      95-126.7065
      96-125.3489      97-125.3523      98-123.9131      99-124.8665     100-125.8874
     101-125.0599     102-125.9786     103-126.5613     104-127.1403     105-122.3149
     106-123.9138     107-125.9426     108-124.4788     109-123.2112
 
 
 
 E-fermi :  -0.6733     XC(G=0):  -6.8146     alpha+bet : -6.2775

 Fermi energy:        -0.6732763456

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7313      1.00000
      2    -140.5027      1.00000
      3    -140.3803      1.00000
      4    -138.0310      1.00000
      5    -137.7464      1.00000
      6    -136.7001      1.00000
      7    -136.5109      1.00000
      8    -136.1795      1.00000
      9    -115.5074      1.00000
     10    -106.8423      1.00000
     11    -106.7654      1.00000
     12    -106.4831      1.00000
     13    -106.2883      1.00000
     14    -106.2869      1.00000
     15    -106.1683      1.00000
     16    -106.1558      1.00000
     17    -105.9797      1.00000
     18    -105.9464      1.00000
     19    -105.6055      1.00000
     20    -105.0341      1.00000
     21    -104.8213      1.00000
     22    -104.6954      1.00000
     23    -104.4541      1.00000
     24     -94.9628      1.00000
     25     -94.9593      1.00000
     26     -94.9329      1.00000
     27     -94.7630      1.00000
     28     -94.7257      1.00000
     29     -94.7231      1.00000
     30     -94.6159      1.00000
     31     -94.5893      1.00000
     32     -94.5890      1.00000
     33     -92.3214      1.00000
     34     -92.2151      1.00000
     35     -92.1987      1.00000
     36     -92.0449      1.00000
     37     -91.9219      1.00000
     38     -91.9115      1.00000
     39     -90.9309      1.00000
     40     -90.9148      1.00000
     41     -90.9030      1.00000
     42     -90.7567      1.00000
     43     -90.7248      1.00000
     44     -90.6945      1.00000
     45     -90.4045      1.00000
     46     -90.3905      1.00000
     47     -90.3856      1.00000
     48     -71.5293      1.00000
     49     -71.3707      1.00000
     50     -71.3415      1.00000
     51     -66.5997      1.00000
     52     -66.5704      1.00000
     53     -66.5436      1.00000
     54     -66.5420      1.00000
     55     -66.4937      1.00000
     56     -66.4408      1.00000
     57     -66.2438      1.00000
     58     -66.2221      1.00000
     59     -66.1687      1.00000
     60     -66.0629      1.00000
     61     -66.0455      1.00000
     62     -66.0337      1.00000
     63     -66.0251      1.00000
     64     -65.9762      1.00000
     65     -65.9504      1.00000
     66     -65.9326      1.00000
     67     -65.9169      1.00000
     68     -65.9095      1.00000
     69     -65.8857      1.00000
     70     -65.8620      1.00000
     71     -65.8330      1.00000
     72     -65.7529      1.00000
     73     -65.7138      1.00000
     74     -65.7077      1.00000
     75     -65.6910      1.00000
     76     -65.6641      1.00000
     77     -65.6171      1.00000
     78     -65.3553      1.00000
     79     -65.3386      1.00000
     80     -65.3058      1.00000
     81     -64.8116      1.00000
     82     -64.7740      1.00000
     83     -64.6994      1.00000
     84     -64.5940      1.00000
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    519       9.8526      0.00000
    520       9.8758      0.00000
 Fermi energy:        -0.6732763456

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7312      1.00000
      2    -140.4096      1.00000
      3    -140.3803      1.00000
      4    -138.0310      1.00000
      5    -137.7464      1.00000
      6    -136.7001      1.00000
      7    -136.5109      1.00000
      8    -136.1795      1.00000
      9    -115.4837      1.00000
     10    -106.8422      1.00000
     11    -106.7652      1.00000
     12    -106.4831      1.00000
     13    -106.2883      1.00000
     14    -106.2869      1.00000
     15    -106.1683      1.00000
     16    -106.1558      1.00000
     17    -105.9797      1.00000
     18    -105.9464      1.00000
     19    -105.6055      1.00000
     20    -105.0341      1.00000
     21    -104.8213      1.00000
     22    -104.6954      1.00000
     23    -104.4541      1.00000
     24     -94.9627      1.00000
     25     -94.9593      1.00000
     26     -94.9328      1.00000
     27     -94.6280      1.00000
     28     -94.6198      1.00000
     29     -94.6159      1.00000
     30     -94.5893      1.00000
     31     -94.5890      1.00000
     32     -94.5427      1.00000
     33     -92.3214      1.00000
     34     -92.2152      1.00000
     35     -92.1987      1.00000
     36     -92.0449      1.00000
     37     -91.9219      1.00000
     38     -91.9115      1.00000
     39     -90.9309      1.00000
     40     -90.9148      1.00000
     41     -90.9030      1.00000
     42     -90.7567      1.00000
     43     -90.7248      1.00000
     44     -90.6945      1.00000
     45     -90.4045      1.00000
     46     -90.3905      1.00000
     47     -90.3856      1.00000
     48     -71.4949      1.00000
     49     -71.3614      1.00000
     50     -71.3159      1.00000
     51     -66.5995      1.00000
     52     -66.5703      1.00000
     53     -66.5435      1.00000
     54     -66.5417      1.00000
     55     -66.4935      1.00000
     56     -66.4406      1.00000
     57     -66.2438      1.00000
     58     -66.2222      1.00000
     59     -66.1687      1.00000
     60     -66.0629      1.00000
     61     -66.0455      1.00000
     62     -66.0337      1.00000
     63     -66.0251      1.00000
     64     -65.9762      1.00000
     65     -65.9504      1.00000
     66     -65.9326      1.00000
     67     -65.9169      1.00000
     68     -65.9095      1.00000
     69     -65.8857      1.00000
     70     -65.8620      1.00000
     71     -65.8330      1.00000
     72     -65.7529      1.00000
     73     -65.7138      1.00000
     74     -65.7077      1.00000
     75     -65.6910      1.00000
     76     -65.6641      1.00000
     77     -65.6171      1.00000
     78     -65.3553      1.00000
     79     -65.3386      1.00000
     80     -65.3058      1.00000
     81     -64.8116      1.00000
     82     -64.7740      1.00000
     83     -64.6994      1.00000
     84     -64.5940      1.00000
     85     -64.5486      1.00000
     86     -64.5045      1.00000
     87     -64.4735      1.00000
     88     -64.4276      1.00000
     89     -64.3665      1.00000
     90     -64.2267      1.00000
     91     -64.1840      1.00000
     92     -64.1374      1.00000
     93     -25.9526      1.00000
     94     -25.6266      1.00000
     95     -25.4710      1.00000
     96     -25.3850      1.00000
     97     -24.9369      1.00000
     98     -24.8802      1.00000
     99     -24.8575      1.00000
    100     -24.8180      1.00000
    101     -24.5825      1.00000
    102     -24.5645      1.00000
    103     -24.5208      1.00000
    104     -24.1974      1.00000
    105     -23.8682      1.00000
    106     -23.6377      1.00000
    107     -23.5234      1.00000
    108     -23.3909      1.00000
    109     -23.1838      1.00000
    110     -23.1248      1.00000
    111     -23.1087      1.00000
    112     -23.0597      1.00000
    113     -23.0088      1.00000
    114     -22.9709      1.00000
    115     -22.9342      1.00000
    116     -22.8751      1.00000
    117     -22.8534      1.00000
    118     -22.7873      1.00000
    119     -22.6910      1.00000
    120     -22.6302      1.00000
    121     -22.5975      1.00000
    122     -22.5661      1.00000
    123     -22.5550      1.00000
    124     -22.4247      1.00000
    125     -22.3094      1.00000
    126     -22.2361      1.00000
    127     -22.1996      1.00000
    128     -22.1649      1.00000
    129     -22.1102      1.00000
    130     -22.0723      1.00000
    131     -22.0058      1.00000
    132     -21.9747      1.00000
    133     -21.9355      1.00000
    134     -21.9261      1.00000
    135     -21.8535      1.00000
    136     -21.8302      1.00000
    137     -21.7786      1.00000
    138     -21.7315      1.00000
    139     -21.6822      1.00000
    140     -21.6632      1.00000
    141     -21.2440      1.00000
    142     -21.0971      1.00000
    143     -20.9202      1.00000
    144     -20.8919      1.00000
    145     -20.7260      1.00000
    146     -20.6542      1.00000
    147     -20.6134      1.00000
    148     -20.5333      1.00000
    149     -20.3543      1.00000
    150     -20.3264      1.00000
    151     -20.0021      1.00000
    152     -19.8494      1.00000
    153     -19.8382      1.00000
    154     -19.8104      1.00000
    155     -19.5833      1.00000
    156     -19.3398      1.00000
    157     -19.2218      1.00000
    158     -19.1015      1.00000
    159     -18.9526      1.00000
    160     -18.8242      1.00000
    161     -18.7859      1.00000
    162     -18.7482      1.00000
    163     -18.5210      1.00000
    164     -18.3464      1.00000
    165     -14.3941      1.00000
    166     -14.2103      1.00000
    167     -13.7003      1.00000
    168     -13.3234      1.00000
    169     -12.7911      1.00000
    170     -12.7152      1.00000
    171     -12.5918      1.00000
    172     -12.4267      1.00000
    173     -12.2407      1.00000
    174     -12.0763      1.00000
    175     -11.9762      1.00000
    176     -11.5750      1.00000
    177     -11.2910      1.00000
    178     -11.1240      1.00000
    179     -10.8476      1.00000
    180     -10.7702      1.00000
    181     -10.7094      1.00000
    182     -10.5471      1.00000
    183     -10.4619      1.00000
    184     -10.4219      1.00000
    185     -10.2947      1.00000
    186     -10.1973      1.00000
    187     -10.1763      1.00000
    188      -9.9788      1.00000
    189      -9.9293      1.00000
    190      -9.9049      1.00000
    191      -9.7821      1.00000
    192      -9.7632      1.00000
    193      -9.6734      1.00000
    194      -9.5024      1.00000
    195      -9.4071      1.00000
    196      -9.3649      1.00000
    197      -9.2297      1.00000
    198      -9.2172      1.00000
    199      -9.1570      1.00000
    200      -9.1030      1.00000
    201      -9.0567      1.00000
    202      -9.0110      1.00000
    203      -8.9389      1.00000
    204      -8.8764      1.00000
    205      -8.8040      1.00000
    206      -8.7578      1.00000
    207      -8.6835      1.00000
    208      -8.6380      1.00000
    209      -8.5873      1.00000
    210      -8.4891      1.00000
    211      -8.4580      1.00000
    212      -8.4116      1.00000
    213      -8.2480      1.00000
    214      -8.2009      1.00000
    215      -8.0046      1.00000
    216      -7.9199      1.00000
    217      -7.8758      1.00000
    218      -7.7955      1.00000
    219      -7.7441      1.00000
    220      -7.7380      1.00000
    221      -7.6780      1.00000
    222      -7.6590      1.00000
    223      -7.5961      1.00000
    224      -7.5743      1.00000
    225      -7.4692      1.00000
    226      -7.4448      1.00000
    227      -7.3811      1.00000
    228      -7.3065      1.00000
    229      -7.2936      1.00000
    230      -7.2296      1.00000
    231      -7.1938      1.00000
    232      -7.1150      1.00000
    233      -7.0477      1.00000
    234      -6.9586      1.00000
    235      -6.9079      1.00000
    236      -6.8949      1.00000
    237      -6.8595      1.00000
    238      -6.7918      1.00000
    239      -6.7432      1.00000
    240      -6.7059      1.00000
    241      -6.6805      1.00000
    242      -6.5810      1.00000
    243      -6.5718      1.00000
    244      -6.4812      1.00000
    245      -6.4229      1.00000
    246      -6.4115      1.00000
    247      -6.3834      1.00000
    248      -6.3476      1.00000
    249      -6.2604      1.00000
    250      -6.2255      1.00000
    251      -6.1598      1.00000
    252      -6.1511      1.00000
    253      -6.1233      1.00000
    254      -6.0950      1.00000
    255      -6.0817      1.00000
    256      -6.0471      1.00000
    257      -6.0119      1.00000
    258      -5.9792      1.00000
    259      -5.9561      1.00000
    260      -5.9174      1.00000
    261      -5.8995      1.00000
    262      -5.8402      1.00000
    263      -5.8086      1.00000
    264      -5.7947      1.00000
    265      -5.7504      1.00000
    266      -5.7353      1.00000
    267      -5.7124      1.00000
    268      -5.6899      1.00000
    269      -5.6717      1.00000
    270      -5.6411      1.00000
    271      -5.6199      1.00000
    272      -5.5943      1.00000
    273      -5.5576      1.00000
    274      -5.5297      1.00000
    275      -5.5182      1.00000
    276      -5.4727      1.00000
    277      -5.4551      1.00000
    278      -5.4213      1.00000
    279      -5.3967      1.00000
    280      -5.3769      1.00000
    281      -5.3673      1.00000
    282      -5.3392      1.00000
    283      -5.3261      1.00000
    284      -5.2986      1.00000
    285      -5.2735      1.00000
    286      -5.2461      1.00000
    287      -5.2346      1.00000
    288      -5.2101      1.00000
    289      -5.1892      1.00000
    290      -5.1713      1.00000
    291      -5.1314      1.00000
    292      -5.0745      1.00000
    293      -5.0227      1.00000
    294      -4.9933      1.00000
    295      -4.9603      1.00000
    296      -4.9041      1.00000
    297      -4.8574      1.00000
    298      -4.8238      1.00000
    299      -4.7947      1.00000
    300      -4.7658      1.00000
    301      -4.7181      1.00000
    302      -4.6824      1.00000
    303      -4.6463      1.00000
    304      -4.5869      1.00000
    305      -4.5563      1.00000
    306      -4.5522      1.00000
    307      -4.5056      1.00000
    308      -4.4679      1.00000
    309      -4.4332      1.00000
    310      -4.4111      1.00000
    311      -4.3670      1.00000
    312      -4.3574      1.00000
    313      -4.3189      1.00000
    314      -4.2957      1.00000
    315      -4.2650      1.00000
    316      -4.2568      1.00000
    317      -4.2033      1.00000
    318      -4.1929      1.00000
    319      -4.1642      1.00000
    320      -4.1061      1.00000
    321      -4.0920      1.00000
    322      -4.0640      1.00000
    323      -4.0540      1.00000
    324      -4.0173      1.00000
    325      -3.9599      1.00000
    326      -3.9292      1.00000
    327      -3.9204      1.00000
    328      -3.8567      1.00000
    329      -3.8447      1.00000
    330      -3.8263      1.00000
    331      -3.8127      1.00000
    332      -3.7904      1.00000
    333      -3.7621      1.00000
    334      -3.7218      1.00000
    335      -3.6882      1.00000
    336      -3.6627      1.00000
    337      -3.6576      1.00000
    338      -3.6235      1.00000
    339      -3.6004      1.00000
    340      -3.5490      1.00000
    341      -3.5154      1.00000
    342      -3.4973      1.00000
    343      -3.4398      1.00000
    344      -3.4190      1.00000
    345      -3.3988      1.00000
    346      -3.3528      1.00000
    347      -3.2946      1.00000
    348      -3.2128      1.00000
    349      -3.1820      1.00000
    350      -3.1413      1.00000
    351      -3.0173      1.00000
    352      -3.0083      1.00000
    353      -2.9350      1.00000
    354      -2.9079      1.00000
    355      -2.8935      1.00000
    356      -2.8751      1.00000
    357      -2.8313      1.00000
    358      -2.8022      1.00000
    359      -2.7367      1.00000
    360      -2.6972      1.00000
    361      -2.6691      1.00000
    362      -2.6295      1.00000
    363      -2.5307      1.00000
    364      -2.4241      1.00000
    365      -2.3976      1.00000
    366      -2.3663      1.00000
    367      -2.3540      1.00000
    368      -2.2913      1.00000
    369      -2.2269      1.00000
    370      -2.1802      1.00000
    371      -2.1267      1.00000
    372      -1.9101      1.00000
    373      -1.8733      1.00000
    374      -1.8415      1.00000
    375      -1.8026      1.00000
    376      -1.7596      1.00000
    377      -1.7342      1.00000
    378      -1.6539      1.00000
    379      -1.6139      1.00000
    380      -1.5671      1.00000
    381      -1.4324      1.00000
    382      -1.3892      1.00000
    383      -1.3629      1.00000
    384      -1.2458      1.00000
    385      -0.9575      1.00000
    386       0.7387      0.00000
    387       2.8301      0.00000
    388       3.8790      0.00000
    389       4.2120      0.00000
    390       4.3186      0.00000
    391       4.5938      0.00000
    392       4.6939      0.00000
    393       4.7869      0.00000
    394       4.9649      0.00000
    395       5.0946      0.00000
    396       5.1829      0.00000
    397       5.3454      0.00000
    398       5.3687      0.00000
    399       5.3980      0.00000
    400       5.5457      0.00000
    401       5.6682      0.00000
    402       5.7339      0.00000
    403       5.7823      0.00000
    404       5.8771      0.00000
    405       5.8959      0.00000
    406       5.9210      0.00000
    407       5.9863      0.00000
    408       6.0303      0.00000
    409       6.0556      0.00000
    410       6.0897      0.00000
    411       6.1051      0.00000
    412       6.1708      0.00000
    413       6.1852      0.00000
    414       6.2562      0.00000
    415       6.2778      0.00000
    416       6.2935      0.00000
    417       6.3406      0.00000
    418       6.4596      0.00000
    419       6.4794      0.00000
    420       6.5291      0.00000
    421       6.5713      0.00000
    422       6.6178      0.00000
    423       6.6386      0.00000
    424       6.6862      0.00000
    425       6.7376      0.00000
    426       6.7968      0.00000
    427       6.8054      0.00000
    428       6.8831      0.00000
    429       6.9604      0.00000
    430       6.9880      0.00000
    431       7.0011      0.00000
    432       7.0453      0.00000
    433       7.0651      0.00000
    434       7.1334      0.00000
    435       7.1445      0.00000
    436       7.1886      0.00000
    437       7.2359      0.00000
    438       7.2565      0.00000
    439       7.2707      0.00000
    440       7.3307      0.00000
    441       7.3803      0.00000
    442       7.4010      0.00000
    443       7.4397      0.00000
    444       7.4707      0.00000
    445       7.5011      0.00000
    446       7.5165      0.00000
    447       7.5435      0.00000
    448       7.5568      0.00000
    449       7.5808      0.00000
    450       7.6346      0.00000
    451       7.6592      0.00000
    452       7.7128      0.00000
    453       7.7232      0.00000
    454       7.7448      0.00000
    455       7.7852      0.00000
    456       7.8065      0.00000
    457       7.8407      0.00000
    458       7.8659      0.00000
    459       7.8867      0.00000
    460       7.9136      0.00000
    461       7.9511      0.00000
    462       7.9949      0.00000
    463       8.0183      0.00000
    464       8.0516      0.00000
    465       8.0829      0.00000
    466       8.1270      0.00000
    467       8.1445      0.00000
    468       8.2130      0.00000
    469       8.2452      0.00000
    470       8.2483      0.00000
    471       8.2647      0.00000
    472       8.2999      0.00000
    473       8.3493      0.00000
    474       8.3590      0.00000
    475       8.4042      0.00000
    476       8.4355      0.00000
    477       8.4700      0.00000
    478       8.5145      0.00000
    479       8.5183      0.00000
    480       8.5541      0.00000
    481       8.5882      0.00000
    482       8.6104      0.00000
    483       8.6138      0.00000
    484       8.6800      0.00000
    485       8.7283      0.00000
    486       8.7393      0.00000
    487       8.7522      0.00000
    488       8.7962      0.00000
    489       8.8018      0.00000
    490       8.8644      0.00000
    491       8.8688      0.00000
    492       8.9152      0.00000
    493       8.9736      0.00000
    494       9.0339      0.00000
    495       9.0906      0.00000
    496       9.0929      0.00000
    497       9.1261      0.00000
    498       9.1445      0.00000
    499       9.1595      0.00000
    500       9.2094      0.00000
    501       9.2335      0.00000
    502       9.2497      0.00000
    503       9.3174      0.00000
    504       9.3325      0.00000
    505       9.3766      0.00000
    506       9.4005      0.00000
    507       9.4425      0.00000
    508       9.4750      0.00000
    509       9.5252      0.00000
    510       9.5458      0.00000
    511       9.5728      0.00000
    512       9.6195      0.00000
    513       9.6840      0.00000
    514       9.7066      0.00000
    515       9.7110      0.00000
    516       9.7548      0.00000
    517       9.8213      0.00000
    518       9.8549      0.00000
    519       9.8671      0.00000
    520       9.8826      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
-79.931  16.349 -16.504  -0.038   0.011   0.092  -0.034   0.010
 16.349   3.734  -6.545   0.007  -0.002  -0.010   0.006  -0.003
-16.504  -6.545  15.600  -0.003   0.005   0.025   0.001   0.000
 -0.038   0.007  -0.003 -74.273   0.000   0.004 -64.729   0.002
  0.011  -0.002   0.005   0.000 -74.283   0.004   0.002 -64.759
  0.092  -0.010   0.025   0.004   0.004 -74.250  -0.004   0.003
 -0.034   0.006   0.001 -64.729   0.002  -0.004 -56.466   0.003
  0.010  -0.003   0.000   0.002 -64.759   0.003   0.003 -56.507
  0.081  -0.009   0.012  -0.004   0.003 -64.728  -0.010   0.002
 -0.025  -0.001   0.000   7.859  -0.014   0.073   4.375  -0.016
  0.012   0.000  -0.015  -0.014   8.035   0.006  -0.016   4.573
  0.040  -0.019  -0.002   0.073   0.006   8.016   0.081   0.007
 -0.004  -0.036   0.026   0.064  -0.003  -0.038   0.055  -0.003
  0.002   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.020  -0.029   0.017   0.019   0.010  -0.038   0.016   0.008
  0.003  -0.003   0.003  -0.003   0.063   0.009  -0.003   0.055
  0.003  -0.039   0.025   0.031  -0.001   0.066   0.027  -0.001
 -0.072   0.015   0.132  -0.042   0.000   0.026  -0.038   0.001
  0.015  -0.002  -0.031  -0.006   0.026   0.000  -0.007   0.024
 -0.050   0.010   0.121  -0.016  -0.011   0.024  -0.014  -0.011
 -0.007   0.002   0.008   0.000  -0.046  -0.008   0.001  -0.041
 -0.084   0.016   0.148  -0.027  -0.001  -0.045  -0.024  -0.001
  0.131   0.055  -0.053   0.023   0.003  -0.011   0.017   0.003
 -0.027  -0.013   0.011   0.004  -0.011   0.003   0.003  -0.008
  0.105   0.050  -0.048   0.008   0.012  -0.011   0.008   0.012
  0.011   0.003  -0.003   0.003   0.029   0.008   0.003   0.022
  0.145   0.060  -0.055   0.014   0.002   0.025   0.013   0.002
 -0.003   0.000   0.008  -0.028  -0.001  -0.019  -0.020  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.035   0.003   0.010  -0.025   0.002
 -0.002  -0.000   0.005  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017  -0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.034   0.001  -0.027   0.024   0.001
  0.004   0.002   0.002   0.032   0.003   0.017   0.040   0.002
  0.005   0.003  -0.001   0.004   0.015  -0.004   0.004   0.021
  0.002   0.003   0.005   0.052  -0.002  -0.016   0.058  -0.004
  0.003   0.003   0.000   0.008   0.026  -0.002   0.009   0.032
  0.004   0.003  -0.001  -0.016  -0.001   0.021  -0.017  -0.001
  0.003   0.002  -0.000   0.010   0.012  -0.002   0.011   0.019
  0.000  -0.001  -0.005  -0.047  -0.002   0.027  -0.053  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.932  16.345 -16.500  -0.038   0.011   0.093  -0.033   0.010
 16.345   3.734  -6.547   0.006  -0.002  -0.011   0.006  -0.003
-16.500  -6.547  15.595  -0.002   0.005   0.027   0.001   0.001
 -0.038   0.006  -0.002 -74.248   0.002   0.001 -64.708   0.003
  0.011  -0.002   0.005   0.002 -74.277   0.005   0.003 -64.754
  0.093  -0.011   0.027   0.001   0.005 -74.230  -0.007   0.003
 -0.033   0.006   0.001 -64.708   0.003  -0.007 -56.448   0.004
  0.010  -0.003   0.001   0.003 -64.754   0.003   0.004 -56.503
  0.082  -0.009   0.013  -0.007   0.003 -64.710  -0.012   0.002
 -0.024  -0.000   0.000   7.873  -0.014   0.073   4.386  -0.016
  0.012   0.000  -0.015  -0.014   8.042   0.007  -0.016   4.579
  0.042  -0.018  -0.002   0.073   0.007   8.030   0.080   0.007
 -0.008  -0.036   0.026   0.065  -0.003  -0.036   0.056  -0.003
  0.004   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.031  -0.027   0.016   0.019   0.010  -0.039   0.016   0.008
  0.004  -0.003   0.003  -0.003   0.064   0.010  -0.003   0.055
  0.000  -0.039   0.025   0.033  -0.001   0.066   0.028  -0.001
 -0.069   0.015   0.132  -0.043   0.000   0.024  -0.039   0.000
  0.013  -0.002  -0.031  -0.006   0.025   0.000  -0.007   0.023
 -0.041   0.010   0.125  -0.016  -0.011   0.025  -0.014  -0.011
 -0.008   0.002   0.007   0.000  -0.046  -0.008   0.000  -0.042
 -0.082   0.016   0.148  -0.028  -0.001  -0.046  -0.025  -0.001
  0.130   0.055  -0.056   0.024   0.003  -0.007   0.019   0.003
 -0.026  -0.013   0.012   0.004  -0.010   0.003   0.003  -0.007
  0.098   0.051  -0.052   0.008   0.012  -0.012   0.008   0.012
  0.012   0.003  -0.003   0.003   0.030   0.008   0.003   0.023
  0.145   0.060  -0.057   0.016   0.002   0.027   0.014   0.002
 -0.003   0.000   0.009  -0.027  -0.001  -0.017  -0.019  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.002  -0.037   0.003   0.011  -0.026   0.002
 -0.002  -0.000   0.005  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.011  -0.001  -0.015   0.008  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017   0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.037   0.001  -0.028   0.027   0.001
  0.003   0.003   0.001   0.029   0.002   0.008   0.037   0.001
  0.005   0.003  -0.001   0.005   0.014  -0.006   0.005   0.020
  0.002   0.003   0.005   0.060  -0.002  -0.018   0.064  -0.004
  0.003   0.003   0.000   0.009   0.027  -0.002   0.010   0.034
  0.004   0.002  -0.001  -0.018  -0.002   0.025  -0.019  -0.001
  0.003   0.002  -0.000   0.010   0.011  -0.003   0.010   0.019
  0.000  -0.001  -0.005  -0.062  -0.003   0.033  -0.066  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.000   0.001   0.000
  0.002   0.914   0.002   0.116  -0.081  -0.128  -0.122   0.087   0.138   0.003  -0.002  -0.003   0.310  -0.067   0.278   0.021
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.116   0.000   3.869   0.129  -0.613  -2.021  -0.138   0.655   0.048   0.003  -0.015   0.065   0.025  -0.011  -0.012
  0.000  -0.081  -0.000   0.129   2.219  -0.029  -0.138  -0.251   0.030   0.003   0.008  -0.001  -0.023  -0.038  -0.034   0.013
  0.001  -0.128  -0.002  -0.613  -0.029   2.489   0.656   0.030  -0.541  -0.015  -0.001   0.014   0.014  -0.041   0.011  -0.010
  0.001  -0.122  -0.000  -2.021  -0.138   0.656   2.186   0.148  -0.700  -0.052  -0.003   0.016  -0.071  -0.027   0.011   0.013
 -0.000   0.087   0.000  -0.138  -0.251   0.030   0.148   0.291  -0.032  -0.003  -0.008   0.001   0.025   0.041   0.037  -0.014
 -0.001   0.138   0.001   0.655   0.030  -0.541  -0.700  -0.032   0.602   0.016   0.001  -0.014  -0.015   0.045  -0.011   0.011
 -0.000   0.003   0.000   0.048   0.003  -0.015  -0.052  -0.003   0.016   0.001   0.000  -0.000   0.002   0.001   0.000  -0.000
 -0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.002   0.310  -0.001   0.065  -0.023   0.014  -0.071   0.025  -0.015   0.002  -0.001  -0.000   1.941   0.016  -0.071  -0.002
 -0.000  -0.067   0.000   0.025  -0.038  -0.041  -0.027   0.041   0.045   0.001  -0.002  -0.001   0.016   2.019   0.016  -0.006
  0.001   0.278  -0.001  -0.011  -0.034   0.011   0.011   0.037  -0.011   0.000  -0.001   0.000  -0.071   0.016   1.948  -0.006
  0.000   0.021  -0.000  -0.012   0.013  -0.010   0.013  -0.014   0.011  -0.000   0.000  -0.000  -0.002  -0.006  -0.006   2.011
  0.001   0.330  -0.001  -0.038  -0.010   0.121   0.041   0.011  -0.132  -0.001  -0.000   0.004  -0.076   0.019  -0.072  -0.004
  0.001  -0.073  -0.000  -0.059   0.002   0.031   0.065  -0.003  -0.034  -0.001   0.000   0.001  -0.005  -0.003   0.014   0.000
 -0.000   0.016   0.000  -0.019   0.003   0.005   0.021  -0.003  -0.006  -0.001   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.064  -0.000  -0.013   0.003   0.021   0.014  -0.003  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000   0.000  -0.008  -0.004  -0.000   0.009   0.004   0.000  -0.000  -0.000   0.000   0.006   0.002  -0.016
  0.001  -0.082  -0.000   0.014   0.005  -0.008  -0.015  -0.006   0.009   0.000   0.000  -0.000   0.015  -0.004   0.014   0.001
  0.000  -0.010  -0.000  -0.009   0.000   0.004   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.002   0.000  -0.003   0.000   0.001   0.003  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.002   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.011  -0.000   0.002   0.001  -0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.010  -0.000   0.052   0.003   0.006  -0.046  -0.004   0.002   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001
  0.000   0.001   0.000   0.009   0.018  -0.007  -0.009  -0.013   0.006   0.000   0.000  -0.000   0.002   0.002   0.001   0.004
  0.000   0.008   0.000   0.083  -0.000  -0.029  -0.079  -0.001   0.028   0.002   0.000  -0.001  -0.003   0.003   0.001   0.001
  0.000  -0.003  -0.000   0.015   0.022  -0.004  -0.015  -0.017   0.004   0.000   0.000  -0.000  -0.001  -0.002   0.003  -0.000
  0.000  -0.007  -0.000  -0.030   0.000   0.022   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.003   0.000   0.004   0.003
  0.000  -0.004  -0.000   0.016   0.020  -0.004  -0.015  -0.015   0.004   0.000   0.000  -0.000   0.000  -0.002   0.001   0.001
 -0.000  -0.018  -0.000  -0.094  -0.005   0.051   0.090   0.005  -0.045  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.003  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -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  -0.000  -0.003  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -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  -0.008  -0.000   0.006   0.006   0.000  -0.003  -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  -0.000   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  -0.004  -0.000   0.002   0.001   0.002  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.002   0.000   0.000   0.000   0.004   0.000   0.000   0.001
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
  0.000   0.002   0.000   0.001   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.006   0.000  -0.000   0.001
 -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.007  -0.000   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001   0.000   0.004   0.001   0.006  -0.004  -0.001  -0.007   0.000   0.000   0.000   0.009  -0.000   0.002   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.000   0.004  -0.002  -0.001  -0.004   0.000   0.000   0.000   0.006  -0.000   0.001   0.001
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 -0.000   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  -0.000   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  -0.000  -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  -0.001   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  -0.000   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   0.000   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  -0.000   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
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  0.000   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
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 -0.000   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  -0.000   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   0.000   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  -0.000
  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  -0.000   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   0.000   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   0.000   0.000


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


    FORLOC:  cpu time      0.0079: real time      0.0080
    FORNL :  cpu time      0.3255: real time      0.3262
    STRESS:  cpu time      2.9485: real time      2.9555
    FORCOR:  cpu time      0.4074: real time      0.4084
    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  1021.79428  1021.79428  1021.79428
  Ewald    1917.13464  -838.03380 -7154.12819  -879.72963   972.94344  -693.24918
  Hartree 24772.92565 22097.58369 16824.97987  -761.76457   815.71502  -813.23198
  E(xc)   -4578.27628 -4578.60953 -4577.28728    -0.39669     0.17122    -0.35669
  Local  -42110.42431-36652.38386-25094.93111  1633.52943 -1782.77342  1510.07539
  n-local   446.64355   437.13050   426.58249     8.64615    -3.04343     3.01620
  augment  3754.65030  3747.84030  3757.09405     1.32960    -0.72843    -0.95034
  Kinetic 14775.82792 14764.14923 14796.21661    -1.41012    -1.88113    -5.01519
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.27576    -0.52919     0.32072     0.20418     0.40328     0.28822
  in kB       0.19722    -0.37847     0.22938     0.14603     0.28842     0.20613
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2240.21
      direct lattice vectors                 reciprocal lattice vectors
    13.789640981  0.128826102  0.176663810     0.072139823  0.041708612 -0.000879745
    -6.774750009 11.715571738 -0.101203974    -0.000795322  0.084898046  0.000170510
     0.183250361 -0.025988519 13.794571049    -0.000929713  0.000088703  0.072504804

  length of vectors
    13.791374284 13.533739360 13.795812644     0.083333885  0.084901942  0.072510819


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.715E+02 0.862E+03   -.143E+03 -.769E+02 -.861E+03   -.166E+01 0.543E+01 -.141E+01
   0.322E+02 0.389E+03 0.162E+03   -.356E+02 -.389E+03 -.160E+03   0.338E+01 0.701E+00 -.223E+01
   -.619E+02 -.280E+03 -.144E+03   0.616E+02 0.290E+03 0.146E+03   0.355E+00 -.106E+02 -.118E+01
   -.838E+03 -.506E+03 0.110E+03   0.846E+03 0.512E+03 -.109E+03   -.790E+01 -.587E+01 -.313E+00
   0.182E+03 0.227E+03 -.231E+03   -.181E+03 -.228E+03 0.228E+03   -.938E+00 0.882E+00 0.304E+01
   0.615E+01 -.355E+03 -.297E+03   -.922E+01 0.354E+03 0.300E+03   0.301E+01 0.883E+00 -.223E+01
   -.270E+03 -.111E+03 0.263E+03   0.272E+03 0.113E+03 -.264E+03   -.190E+01 -.206E+01 0.807E+00
   0.477E+01 0.317E+03 0.345E+03   -.148E+02 -.311E+03 -.337E+03   0.100E+02 -.659E+01 -.803E+01
   0.249E+02 0.317E+03 0.199E+03   -.241E+02 -.315E+03 -.199E+03   -.831E+00 -.206E+01 -.628E+00
   -.121E+03 -.213E+03 0.205E+03   0.121E+03 0.207E+03 -.208E+03   0.469E+00 0.643E+01 0.275E+01
   0.671E+02 0.315E+03 0.922E+02   -.548E+02 -.318E+03 -.946E+02   -.123E+02 0.252E+01 0.243E+01
   -.224E+03 -.749E+02 -.216E+03   0.231E+03 0.685E+02 0.213E+03   -.708E+01 0.637E+01 0.269E+01
   0.174E+02 -.265E+03 -.117E+03   -.219E+02 0.262E+03 0.117E+03   0.445E+01 0.301E+01 0.148E+00
   0.229E+03 -.188E+02 0.287E+03   -.228E+03 0.238E+02 -.279E+03   -.485E+00 -.491E+01 -.828E+01
   -.257E+03 -.135E+03 0.214E+03   0.256E+03 0.136E+03 -.221E+03   0.136E+01 -.654E+00 0.654E+01
   -.424E+01 0.205E+03 0.325E+03   0.784E+01 -.210E+03 -.327E+03   -.352E+01 0.521E+01 0.183E+01
   -.285E+03 0.123E+03 -.240E+03   0.284E+03 -.127E+03 0.243E+03   0.970E+00 0.362E+01 -.347E+01
   -.217E+03 0.709E+02 -.256E+03   0.216E+03 -.741E+02 0.250E+03   0.758E+00 0.325E+01 0.649E+01
   0.401E+03 -.244E+03 0.251E+03   -.403E+03 0.249E+03 -.237E+03   0.141E+01 -.550E+01 -.138E+02
   0.300E+03 -.966E+02 0.157E+03   -.291E+03 0.948E+02 -.165E+03   -.895E+01 0.187E+01 0.834E+01
   -.389E+01 -.325E+03 -.367E+03   -.742E+01 0.325E+03 0.369E+03   0.113E+02 -.231E+00 -.195E+01
   0.227E+03 0.181E+03 -.232E+03   -.229E+03 -.173E+03 0.237E+03   0.149E+01 -.775E+01 -.546E+01
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 -----------------------------------------------------------------------------------------------
   -.165E+02 -.356E+02 0.102E+02   -.995E-13 0.755E-13 0.497E-12   0.166E+02 0.354E+02 -.105E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96651      7.97069      6.97448        -0.005206     -0.008846      0.013472
     -1.38778      5.09612      7.49172         0.001249      0.039955     -0.019204
     -1.49241      2.74653      1.37493         0.017877      0.030329      0.027578
      4.32680      8.80722      8.01802        -0.023290     -0.006837     -0.036057
      3.96216      3.84597      6.08954        -0.026648     -0.024356     -0.023847
     -1.23894     10.35681     10.65885        -0.060346     -0.043441      0.013257
      8.51303      6.64076      3.17349        -0.001987      0.016255     -0.005882
      8.47438      1.46900      3.15920         0.011040     -0.037813      0.057988
      8.60691      9.02966     12.54092        -0.026175      0.001078     -0.022459
     -3.88810     11.49607     12.19862         0.047662     -0.005825     -0.027024
      5.59872      8.77539     12.58045         0.020216      0.029369      0.002527
     -5.22215      9.17606      1.74253        -0.000591     -0.024132     -0.004587
      1.71570      2.83039      1.53386        -0.060627     -0.031092      0.000916
     -1.23564      2.58638     12.18888         0.020572      0.041595     -0.028726
     10.01041      4.14856      3.36166         0.013201      0.033099      0.017465
      5.50801      1.46805      2.74650         0.078344     -0.023825     -0.015836
      1.74841      5.13298     10.49046         0.075117      0.055883     -0.042024
      8.53149      1.30346      6.04991        -0.080355      0.046965      0.007855
     -1.23202     10.38934      7.56649         0.023715     -0.011321     -0.041112
      5.56580      6.75637      3.22014        -0.016502      0.065519      0.047643
      1.72254     10.47557     10.99314        -0.003446      0.022372      0.009713
     -2.73239      7.75028     10.59301         0.030639     -0.037376      0.017421
      8.48468      6.40699      6.35982        -0.014358     -0.052421      0.010098
     -1.26827      5.12295     10.62655        -0.118741     -0.031102     -0.017204
      5.51442      1.35282      5.99620         0.079256     -0.010856      0.095665
      5.46907      6.42194      6.46486        -0.085232      0.028063     -0.074887
     -2.88075      7.66546      7.41248         0.049212     -0.024157     -0.002558
      3.96511      4.16593      2.93243         0.127414      0.056849      0.087617
      3.34543      7.87486     10.87334         0.066268     -0.105181     -0.037033
     10.11254      3.97805      6.43583         0.007971     -0.026420     -0.014848
      3.03336      0.12540      1.71342         0.024932     -0.054664      0.052492
      1.50595      5.00119      7.32097        -0.010224     -0.024550     -0.025397
      1.86157     10.45099      7.75397        -0.018599      0.179467     -0.335465
      2.01234      2.67504     12.23574        -0.008948     -0.001518     -0.055027
      5.39247      9.37287      1.88678        -0.143176     -0.036104     -0.014270
      4.30148     11.60653     12.20795         0.040631     -0.126604      0.069533
     10.92674      0.26695      1.54309        -0.087075     -0.026123      0.042788
     12.16938      1.11878      1.55619         0.050129      0.031272      0.001017
     -1.32636      8.73540     10.49321         0.001323      0.031387     -0.007683
      0.14673      5.41618     11.11122         0.083786      0.024696      0.036121
     -1.88443      6.51940      6.87461        -0.013164     -0.000829      0.018535
      1.86738      6.39035      6.89512         0.006045     -0.003869     -0.017592
      6.88902      1.83010      6.44900         0.005718      0.004523     -0.031416
      5.07292     10.34646     11.91434        -0.039651      0.050824      0.001144
      6.80374      9.83162      2.05548         0.099212      0.029970      0.015121
     -5.27245     10.49279     12.03614        -0.007396     -0.005102     -0.007231
      8.72151      2.99451      3.52661        -0.009247     -0.011552      0.003090
      4.88593      5.00098      6.80219         0.001051     -0.003703      0.011803
      4.86224      3.08353      2.36702        -0.023288      0.025835     -0.007454
      2.32869      8.86571     11.38741        -0.055382      0.079088      0.031557
      0.52793      9.81971      7.19877         0.043628     -0.017678      0.046176
      9.11023      4.92328      7.09259        -0.050361      0.059567      0.013887
      0.48802      2.53749     12.14868        -0.035061     -0.000727     -0.003887
      2.30041      1.36534      2.25869        -0.020898      0.048134      0.004284
      7.04915      6.54599      2.45424         0.039554     -0.001355     -0.012981
     11.36993      3.32914      2.72974         0.015873     -0.007458     -0.021615
     -2.48669     10.92556     11.44276        -0.007627      0.003512      0.010107
     -1.69150      3.68958     10.89439         0.026998     -0.014257      0.017499
     11.39970      4.00552      7.35790         0.004483     -0.012751      0.022519
      4.51401      7.38591      7.22866         0.013843     -0.016746      0.004120
     -1.59993     11.69805      6.44708         0.005579     -0.032673      0.014267
      4.45305      7.63005     11.86505        -0.034321     -0.000919     -0.015653
      4.90991      8.37429      2.91971         0.024833      0.013935     -0.024315
      4.50578      0.21109      2.14123        -0.009623      0.006637     -0.015286
     -4.16444      7.55710      6.60889         0.001922      0.017777     -0.005009
      2.47661      3.86522     11.37135         0.000432      0.003827      0.008907
      2.51927      4.05102      2.52553        -0.055970     -0.001278     -0.031323
      2.94354     11.62501     11.54828        -0.089856     -0.008339     -0.038691
      8.97908      8.17191      3.12883        -0.009026     -0.010554     -0.012865
      8.90092      0.07005      7.23718        -0.030429     -0.216451      0.144273
      2.40979      3.97846      6.56338         0.004438     -0.008167      0.008185
     -4.11220      8.18325     11.41522        -0.033887      0.012467      0.008184
      9.71094      0.89767      2.14256         0.052062     -0.005279     -0.018495
      0.03882      3.01319      1.63489         0.030736     -0.003805     -0.007762
      0.13462     10.76675     11.41992         0.062652     -0.008710     -0.000193
     -2.26024      6.11444     11.13813        -0.008315      0.035697     -0.004994
      0.05312      4.66021      6.84389        -0.004391     -0.007766      0.009538
      2.98406      9.44594      7.26733         0.037355     -0.014638      0.025166
      4.47838      2.39668      6.59720        -0.038483      0.012404      0.005673
      7.16482      8.35208     12.22209         0.008004      0.011718     -0.007071
      4.43207     10.65537      2.20668         0.035571     -0.017739     -0.001142
      2.64546      1.42624     11.67936         0.018561     -0.020015      0.003701
      9.58418      5.60403      2.58568        -0.002495     -0.009891      0.003421
      6.84094      6.57103      7.06804         0.062759     -0.003304      0.019968
      7.14393      1.22886      2.32551        -0.067139      0.009134      0.013527
     -2.15679      8.97060      7.10760        -0.021605     -0.016605      0.006854
      2.70204      6.57969     10.43841        -0.029170     -0.005543      0.011355
      4.44369      5.56281      2.62942        -0.053251     -0.095282     -0.013678
     11.86303      1.12961     12.00735         0.042189      0.065531     -0.019914
     -4.37069     10.61887      2.24158         0.013492      0.027506     -0.009908
      9.65074      2.54219      6.50535         0.014041      0.007928      0.007081
     11.95686      3.21331     13.88122         0.002432     -0.013116     -0.012477
     -1.18434     10.96677      9.13538         0.006703      0.014207      0.029373
     -1.17299      5.26931      9.06024         0.015894      0.010271     -0.016895
      4.00723      8.49333      9.56996        -0.013033      0.019586      0.030006
      5.34821      1.40367      4.50863        -0.027195     -0.008827     -0.103458
      4.99862      8.94442      0.48966         0.022650      0.014153      0.039935
      2.96740      0.11740      0.20849        -0.020598      0.004630     -0.060887
     10.54347      4.44498      5.07419         0.000986      0.002245     -0.029664
      5.34368      6.67416      4.99601         0.005085     -0.011989      0.060484
     -3.13948      7.40750      8.86579        -0.015998     -0.000569     -0.036887
      1.62999      4.68224      8.78918        -0.002940      0.005218      0.028407
      4.03365      4.01217      4.51216        -0.012354     -0.006724     -0.044210
      3.94001     11.55621     13.78253         0.015294      0.012632     -0.052876
     -4.98854      8.72151      0.12492        -0.007876      0.013897      0.016130
      8.59887      0.58314      4.50381         0.004181      0.015450     -0.083451
      1.91265     10.49631      9.23609         0.011824      0.009387      0.256065
      2.43423      2.97845     13.67211         0.018558      0.012742      0.062000
      8.20961      6.21232      4.72362        -0.003633      0.004191     -0.003104
 -----------------------------------------------------------------------------------
    total drift:                                0.158196     -0.106811     -0.259193


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75328571 eV

  energy  without entropy=    -1002.75328571  energy(sigma->0) =    -1002.75328571
 
 d Force =-0.2184974E-02[-0.744E-02, 0.307E-02]  d Energy =-0.2178687E-02-0.629E-05
 d Force = 0.1323910E+01[ 0.129E+01, 0.136E+01]  d Ewald  = 0.1443708E+01-0.120E+00


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


    POTLOK:  cpu time      2.5019: real time      2.5079


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


 stress matrix after NEB project (eV)
      0.27576      0.20100      0.28822
      0.20418     -0.52919      0.40186
      0.28861      0.40328      0.32072
  FORCES: max atom, RMS     0.380908    0.079542
  FORCE total and by dimension    0.830440    0.335465
  Stress total and by dimension    1.015646    0.529195
 Steepest descent step on ions:
 trial-energy change:    0.002179  1 .order    0.002201   -0.003108    0.007510
  (g-gl).g = 0.311E-02      g.g   = 0.311E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.307E-02   g(Stress)= 0.349E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.29534  (harmonic =   0.29271) maximal distance =0.00093973
 next E    = -1002.755924   (d E  =  -0.00046)


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


    WAVPRE:  cpu time      0.0192: real time      0.0195
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44858.53 KBytes
  max/ min on nodes  :       1652.55        956.65

    ORTHCH:  cpu time      0.1920: real time      0.1924
    POTLOK:  cpu time      2.5155: real time      2.5214
    EDDIAG:  cpu time      0.6872: real time      0.6888
     LOOP+:  cpu time    515.5974: real time    516.9669


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




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


    TRIAL :  cpu time      3.6870: real time      3.6957
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6945: real time      3.7032

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) : 0.5037415E-03  (-0.5341063E-01)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638863 magnetization       0.0629491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63698.59686298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93571074
  PAW double counting   =     84695.02810551   -92129.05967176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55078691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75278200 eV

  energy without entropy =    -1002.75278200  energy(sigma->0) =    -1002.75278200


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




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


    TRIAL :  cpu time      3.9575: real time      3.9668
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.9585: real time      3.9684

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3177584E-02  (-0.3177581E-02)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638863 magnetization       0.0629491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63698.59686298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93571074
  PAW double counting   =     84695.02810551   -92129.05967176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55396450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75595958 eV

  energy without entropy =    -1002.75595958  energy(sigma->0) =    -1002.75595958


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




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


    TRIAL :  cpu time      4.3324: real time      4.3427
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.3337: real time      4.3440

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.2135961E-03  (-0.2135986E-03)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638863 magnetization       0.0629491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63698.59686298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93571074
  PAW double counting   =     84695.02810551   -92129.05967176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55417809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75617318 eV

  energy without entropy =    -1002.75617318  energy(sigma->0) =    -1002.75617318


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




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


    TRIAL :  cpu time      4.0846: real time      4.0943
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.0860: real time      4.0959

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1923549E-04  (-0.1923421E-04)
 number of electron     771.0000013 magnetization       1.0000000
 augmentation part      164.0638863 magnetization       0.0629491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63698.59686298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93571074
  PAW double counting   =     84695.02810551   -92129.05967176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55419733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75619241 eV

  energy without entropy =    -1002.75619241  energy(sigma->0) =    -1002.75619241


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




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


    TRIAL :  cpu time      4.3898: real time      4.4002
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      4.5410: real time      4.5518

 eigenvalue-minimisations  :  4050
 total energy-change (2. order) :-0.3791254E-05  (-0.3790464E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0711700 magnetization       0.0629614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63698.59686298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93571074
  PAW double counting   =     84695.02810551   -92129.05967176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.55420112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75619620 eV

  energy without entropy =    -1002.75619620  energy(sigma->0) =    -1002.75619620


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4647
    SETDIJ:  cpu time      2.0320: real time      2.0368
    TRIAL :  cpu time      2.4739: real time      2.4800
    CORREC:  cpu time      3.6209: real time      3.6297
    CHARGE:  cpu time      0.1841: real time      0.1845
    --------------------------------------------
      LOOP:  cpu time      8.7754: real time      8.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8215027E-03  (-0.4805759E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0725969 magnetization       0.0629543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63695.11185258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.72448513
  PAW double counting   =     84699.84733513   -92134.27581611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.43024967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75537470 eV

  energy without entropy =    -1002.75537470  energy(sigma->0) =    -1002.75537470


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      2.1302: real time      2.1353
    TRIAL :  cpu time      2.5112: real time      2.5174
    CORREC:  cpu time     14.6978: real time     14.7415
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time     19.9565: real time     20.0132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4925334E-04  (-0.2362343E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0688468 magnetization       0.0628393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63695.54444549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74492696
  PAW double counting   =     84699.93550860   -92134.50161397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.88052346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75542395 eV

  energy without entropy =    -1002.75542395  energy(sigma->0) =    -1002.75542395


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




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


    POTLOK:  cpu time      0.4851: real time      0.4865
    SETDIJ:  cpu time      2.1222: real time      2.1276
    TRIAL :  cpu time      2.4899: real time      2.4965
    CORREC:  cpu time      3.6341: real time      3.6440
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.8846: real time      8.9087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3072635E-03  (-0.6529237E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0730582 magnetization       0.0628243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.16221025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86366569
  PAW double counting   =     84695.89192370   -92129.93347728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.90635648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75573122 eV

  energy without entropy =    -1002.75573122  energy(sigma->0) =    -1002.75573122


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




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


    POTLOK:  cpu time      0.4678: real time      0.4691
    SETDIJ:  cpu time      2.1202: real time      2.1257
    TRIAL :  cpu time      2.4603: real time      2.4670
    CORREC:  cpu time      3.7014: real time      3.7114
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      8.9081: real time      8.9327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6652456E-04  (-0.2871176E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0764408 magnetization       0.0628323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.31390459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87726066
  PAW double counting   =     84695.24211881   -92129.39371787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.65827814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75579774 eV

  energy without entropy =    -1002.75579774  energy(sigma->0) =    -1002.75579774


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




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


    POTLOK:  cpu time      0.4857: real time      0.4871
    SETDIJ:  cpu time      2.1561: real time      2.1617
    TRIAL :  cpu time      2.4689: real time      2.4756
    CORREC:  cpu time      3.6540: real time      3.6640
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      8.9127: real time      8.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2861932E-04  (-0.2009491E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0772790 magnetization       0.0628460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.39773680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88053474
  PAW double counting   =     84695.34105173   -92129.66088341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.40951602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582636 eV

  energy without entropy =    -1002.75582636  energy(sigma->0) =    -1002.75582636


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




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


    POTLOK:  cpu time      0.4438: real time      0.4451
    SETDIJ:  cpu time      2.1551: real time      2.1607
    TRIAL :  cpu time      2.4465: real time      2.4531
    CORREC:  cpu time      3.6707: real time      3.6807
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      8.8646: real time      8.8889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9198149E-05  (-0.8881195E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0768577 magnetization       0.0628534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.31997215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87517140
  PAW double counting   =     84695.55416392   -92129.92203460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.43388753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583556 eV

  energy without entropy =    -1002.75583556  energy(sigma->0) =    -1002.75583556


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4495
    SETDIJ:  cpu time      2.1543: real time      2.1601
    TRIAL :  cpu time      2.4459: real time      2.4525
    CORREC:  cpu time      3.6734: real time      3.6834
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      8.8694: real time      8.8935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2393193E-05  (-0.4101009E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0762902 magnetization       0.0628547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.23670230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86993555
  PAW double counting   =     84695.73279092   -92130.08954510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52303564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583317 eV

  energy without entropy =    -1002.75583317  energy(sigma->0) =    -1002.75583317


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4678
    SETDIJ:  cpu time      2.1718: real time      2.1776
    TRIAL :  cpu time      2.4339: real time      2.4405
    CORREC:  cpu time      3.7104: real time      3.7204
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      8.9307: real time      8.9546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1686392E-05  (-0.3060214E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0758450 magnetization       0.0628554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.20646318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86761626
  PAW double counting   =     84695.86228631   -92130.20492122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.56507304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583148 eV

  energy without entropy =    -1002.75583148  energy(sigma->0) =    -1002.75583148


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      2.1592: real time      2.1650
    TRIAL :  cpu time      2.4368: real time      2.4434
    CORREC:  cpu time      3.6640: real time      3.6739
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      8.8567: real time      8.8808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1380831E-05  (-0.2508033E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0754932 magnetization       0.0628559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.17802865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86552820
  PAW double counting   =     84695.96890554   -92130.30034378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.60261480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583010 eV

  energy without entropy =    -1002.75583010  energy(sigma->0) =    -1002.75583010


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4530
    SETDIJ:  cpu time      2.1501: real time      2.1557
    TRIAL :  cpu time      2.4711: real time      2.4783
    CORREC:  cpu time      3.6473: real time      3.6572
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.8676: real time      8.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9964133E-06  (-0.2101966E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0752089 magnetization       0.0628560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.15323643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86370350
  PAW double counting   =     84696.06176977   -92130.38492239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.63386695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582910 eV

  energy without entropy =    -1002.75582910  energy(sigma->0) =    -1002.75582910


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      2.1605: real time      2.1660
    TRIAL :  cpu time      2.4847: real time      2.4917
    CORREC:  cpu time      3.7204: real time      3.7314
    CHARGE:  cpu time      0.1700: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      8.9814: real time      9.0065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7042545E-06  (-0.1785783E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0749759 magnetization       0.0628561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.13136448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86209604
  PAW double counting   =     84696.14311945   -92130.45991501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.66048780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582840 eV

  energy without entropy =    -1002.75582840  energy(sigma->0) =    -1002.75582840


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5000: real time      0.5012
    SETDIJ:  cpu time      2.1498: real time      2.1553
    TRIAL :  cpu time      2.4454: real time      2.4523
    CORREC:  cpu time      3.7144: real time      3.7245
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      8.9596: real time      8.9841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4915346E-06  (-0.1532210E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0747824 magnetization       0.0628561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.11200303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86067528
  PAW double counting   =     84696.21485406   -92130.52666659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.68341104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582791 eV

  energy without entropy =    -1002.75582791  energy(sigma->0) =    -1002.75582791


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4687: real time      0.4698
    SETDIJ:  cpu time      2.1494: real time      2.1549
    TRIAL :  cpu time      2.4334: real time      2.4403
    CORREC:  cpu time      3.6522: real time      3.6619
    CHARGE:  cpu time      0.1477: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      8.8527: real time      8.8768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3368041E-06  (-0.1324508E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0746201 magnetization       0.0628562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.09482461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85941655
  PAW double counting   =     84696.27845403   -92130.58628436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.70331258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582757 eV

  energy without entropy =    -1002.75582757  energy(sigma->0) =    -1002.75582757


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      2.1649: real time      2.1704
    TRIAL :  cpu time      2.4125: real time      2.4194
    CORREC:  cpu time      3.6954: real time      3.7052
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      8.8942: real time      8.9180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2243760E-06  (-0.1153330E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0744826 magnetization       0.0628563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.07956490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85829982
  PAW double counting   =     84696.33506133   -92130.63965149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.72069551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582735 eV

  energy without entropy =    -1002.75582735  energy(sigma->0) =    -1002.75582735


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




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


    POTLOK:  cpu time      0.4524: real time      0.4537
    SETDIJ:  cpu time      2.1710: real time      2.1767
    TRIAL :  cpu time      2.4283: real time      2.4369
    CORREC:  cpu time      3.6612: real time      3.6709
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      8.8636: real time      8.8897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1404405E-06  (-0.1011434E-05)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0743650 magnetization       0.0628563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.06598376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85730695
  PAW double counting   =     84696.38568765   -92130.68759387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73596758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582720 eV

  energy without entropy =    -1002.75582720  energy(sigma->0) =    -1002.75582720


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




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


    POTLOK:  cpu time      0.4971: real time      0.4985
    SETDIJ:  cpu time      2.1713: real time      2.1769
    TRIAL :  cpu time      2.4373: real time      2.4439
    CORREC:  cpu time      3.7145: real time      3.7246
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      8.9680: real time      8.9926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7767812E-07  (-0.8925040E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0742636 magnetization       0.0628564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.05387047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85642173
  PAW double counting   =     84696.43121714   -92130.73086082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74945811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582713 eV

  energy without entropy =    -1002.75582713  energy(sigma->0) =    -1002.75582713


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




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


    POTLOK:  cpu time      0.4457: real time      0.4470
    SETDIJ:  cpu time      2.1695: real time      2.1751
    TRIAL :  cpu time      2.4392: real time      2.4458
    CORREC:  cpu time      3.6691: real time      3.6791
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      8.8705: real time      8.8948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2933666E-07  (-0.7922868E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0741755 magnetization       0.0628564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.04305109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85563080
  PAW double counting   =     84696.47236450   -92130.77006882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.76142588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582710 eV

  energy without entropy =    -1002.75582710  energy(sigma->0) =    -1002.75582710


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4513
    SETDIJ:  cpu time      2.1730: real time      2.1786
    TRIAL :  cpu time      2.4490: real time      2.4556
    CORREC:  cpu time      3.6845: real time      3.6944
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      8.9039: real time      8.9280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8119969E-08  (-0.7077842E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0740983 magnetization       0.0628564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.03337065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85492236
  PAW double counting   =     84696.50973968   -92130.80575462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.77208727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582711 eV

  energy without entropy =    -1002.75582711  energy(sigma->0) =    -1002.75582711


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4433
    SETDIJ:  cpu time      2.1307: real time      2.1362
    TRIAL :  cpu time      2.4230: real time      2.4297
    CORREC:  cpu time      3.6539: real time      3.6639
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      8.8005: real time      8.8248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3808236E-07  (-0.6356970E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0740302 magnetization       0.0628564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.02468908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85428588
  PAW double counting   =     84696.54387975   -92130.83840195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.78162515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582714 eV

  energy without entropy =    -1002.75582714  energy(sigma->0) =    -1002.75582714


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4562
    SETDIJ:  cpu time      2.1216: real time      2.1274
    TRIAL :  cpu time      2.4443: real time      2.4509
    CORREC:  cpu time      3.6215: real time      3.6314
    CHARGE:  cpu time      0.1548: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      8.7983: real time      8.8223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6139453E-07  (-0.5749352E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0739697 magnetization       0.0628563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.01689221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85371286
  PAW double counting   =     84696.57521403   -92130.86839969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.79018559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582721 eV

  energy without entropy =    -1002.75582721  energy(sigma->0) =    -1002.75582721


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4669: real time      0.4680
    SETDIJ:  cpu time      2.1088: real time      2.1143
    TRIAL :  cpu time      2.3598: real time      2.3666
    CORREC:  cpu time      3.6084: real time      3.6180
    CHARGE:  cpu time      0.1496: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      8.6943: real time      8.7185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7539347E-07  (-0.5332334E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0739146 magnetization       0.0628562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.00986714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85319470
  PAW double counting   =     84696.60416831   -92130.89615042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.79789613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582728 eV

  energy without entropy =    -1002.75582728  energy(sigma->0) =    -1002.75582728


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5192: real time      0.5204
    SETDIJ:  cpu time      2.1376: real time      2.1431
    TRIAL :  cpu time      2.3628: real time      2.3696
    CORREC:  cpu time      3.6856: real time      3.6953
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      8.8683: real time      8.8920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8106872E-07  (-0.5070657E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0738631 magnetization       0.0628562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63697.00339774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85271511
  PAW double counting   =     84696.63152304   -92130.92244004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.80495113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582736 eV

  energy without entropy =    -1002.75582736  energy(sigma->0) =    -1002.75582736


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4601
    SETDIJ:  cpu time      2.1437: real time      2.1492
    TRIAL :  cpu time      2.3677: real time      2.3742
    CORREC:  cpu time      3.5936: real time      3.6033
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      8.7215: real time      8.7453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9042560E-07  (-0.4899419E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0738137 magnetization       0.0628562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.99728882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85226030
  PAW double counting   =     84696.65781218   -92130.94778358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.81155094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582745 eV

  energy without entropy =    -1002.75582745  energy(sigma->0) =    -1002.75582745


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4654
    SETDIJ:  cpu time      2.1389: real time      2.1444
    TRIAL :  cpu time      2.3713: real time      2.3778
    CORREC:  cpu time      3.6274: real time      3.6372
    CHARGE:  cpu time      0.1765: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      8.7791: real time      8.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011213E-06  (-0.4764390E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0737660 magnetization       0.0628562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.99141604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85182163
  PAW double counting   =     84696.68335310   -92130.97247569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.81783395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582755 eV

  energy without entropy =    -1002.75582755  energy(sigma->0) =    -1002.75582755


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5208: real time      0.5221
    SETDIJ:  cpu time      2.1466: real time      2.1524
    TRIAL :  cpu time      2.3785: real time      2.3849
    CORREC:  cpu time      3.6895: real time      3.6994
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      8.8977: real time      8.9217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114240E-06  (-0.4653138E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0737196 magnetization       0.0628563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.98573078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85139570
  PAW double counting   =     84696.70828155   -92130.99663942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.82385811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582766 eV

  energy without entropy =    -1002.75582766  energy(sigma->0) =    -1002.75582766


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5041: real time      0.5053
    SETDIJ:  cpu time      2.1115: real time      2.1172
    TRIAL :  cpu time      2.4766: real time      2.4833
    CORREC:  cpu time      3.6431: real time      3.6530
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      8.8854: real time      8.9093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214357E-06  (-0.4554129E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0736740 magnetization       0.0628565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.98020164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85098023
  PAW double counting   =     84696.73270358   -92131.02036663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.82966673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582779 eV

  energy without entropy =    -1002.75582779  energy(sigma->0) =    -1002.75582779


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4501: real time      0.4512
    SETDIJ:  cpu time      2.1066: real time      2.1120
    TRIAL :  cpu time      2.3962: real time      2.4031
    CORREC:  cpu time      3.6541: real time      3.6637
    CHARGE:  cpu time      0.1466: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.7548: real time      8.7787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305016E-06  (-0.4452605E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0736292 magnetization       0.0628566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.97481685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85057443
  PAW double counting   =     84696.75664902   -92131.04367690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.83528102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582792 eV

  energy without entropy =    -1002.75582792  energy(sigma->0) =    -1002.75582792


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4493
    SETDIJ:  cpu time      2.1058: real time      2.1113
    TRIAL :  cpu time      2.3952: real time      2.4019
    CORREC:  cpu time      3.6141: real time      3.6237
    CHARGE:  cpu time      0.1821: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      8.7467: real time      8.7700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359149E-06  (-0.4349542E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0735848 magnetization       0.0628568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.96958136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.85017884
  PAW double counting   =     84696.78006832   -92131.06650670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.84071056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582805 eV

  energy without entropy =    -1002.75582805  energy(sigma->0) =    -1002.75582805


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4996
    SETDIJ:  cpu time      2.1221: real time      2.1275
    TRIAL :  cpu time      2.3871: real time      2.3935
    CORREC:  cpu time      3.6938: real time      3.7038
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.8604: real time      8.8842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391018E-06  (-0.4240250E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0735411 magnetization       0.0628569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.96449532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84979361
  PAW double counting   =     84696.80294087   -92131.08882687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.84596389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582819 eV

  energy without entropy =    -1002.75582819  energy(sigma->0) =    -1002.75582819


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4733
    SETDIJ:  cpu time      2.1321: real time      2.1376
    TRIAL :  cpu time      2.3596: real time      2.3659
    CORREC:  cpu time      3.6150: real time      3.6248
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      8.7456: real time      8.7694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391745E-06  (-0.4130443E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0734978 magnetization       0.0628571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.95956872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84941969
  PAW double counting   =     84696.82518973   -92131.11055483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.85103759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582833 eV

  energy without entropy =    -1002.75582833  energy(sigma->0) =    -1002.75582833


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      2.1268: real time      2.1325
    TRIAL :  cpu time      2.3612: real time      2.3677
    CORREC:  cpu time      3.9509: real time      3.9615
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      9.0496: real time      9.0743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378794E-06  (-0.4031329E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0734550 magnetization       0.0628572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.95480290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84905733
  PAW double counting   =     84696.84676397   -92131.13163424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.85593603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582847 eV

  energy without entropy =    -1002.75582847  energy(sigma->0) =    -1002.75582847


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4577
    SETDIJ:  cpu time      2.1176: real time      2.1230
    TRIAL :  cpu time      2.3591: real time      2.3656
    CORREC:  cpu time      3.6162: real time      3.6260
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      8.7023: real time      8.7260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373555E-06  (-0.3939206E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0734124 magnetization       0.0628574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.95017808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84870507
  PAW double counting   =     84696.86775594   -92131.15215223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.86068272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582861 eV

  energy without entropy =    -1002.75582861  energy(sigma->0) =    -1002.75582861


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5024: real time      0.5036
    SETDIJ:  cpu time      2.1199: real time      2.1253
    TRIAL :  cpu time      2.3504: real time      2.3572
    CORREC:  cpu time      3.6375: real time      3.6470
    CHARGE:  cpu time      0.1474: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      8.7586: real time      8.7827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358276E-06  (-0.3842062E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0733702 magnetization       0.0628576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.94568413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84836226
  PAW double counting   =     84696.88818980   -92131.17212962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.86529045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582874 eV

  energy without entropy =    -1002.75582874  energy(sigma->0) =    -1002.75582874


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      2.1055: real time      2.1109
    TRIAL :  cpu time      2.3634: real time      2.3701
    CORREC:  cpu time      3.6846: real time      3.6943
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      8.7479: real time      8.7715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320295E-06  (-0.3739333E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0733284 magnetization       0.0628577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.94132988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84802968
  PAW double counting   =     84696.90801108   -92131.19151021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.86975295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582887 eV

  energy without entropy =    -1002.75582887  energy(sigma->0) =    -1002.75582887


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4471
    SETDIJ:  cpu time      2.1215: real time      2.1269
    TRIAL :  cpu time      2.3591: real time      2.3656
    CORREC:  cpu time      3.7212: real time      3.7313
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      8.8160: real time      8.8402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267181E-06  (-0.3624200E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0732871 magnetization       0.0628578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.93712074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84770784
  PAW double counting   =     84696.92720926   -92131.21027985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.87406891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582900 eV

  energy without entropy =    -1002.75582900  energy(sigma->0) =    -1002.75582900


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4430
    SETDIJ:  cpu time      2.1134: real time      2.1189
    TRIAL :  cpu time      2.3735: real time      2.3800
    CORREC:  cpu time      3.6046: real time      3.6144
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      8.6984: real time      8.7221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189037E-06  (-0.3510300E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0732463 magnetization       0.0628580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.93306939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84739778
  PAW double counting   =     84696.94570473   -92131.22835624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.87822940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582912 eV

  energy without entropy =    -1002.75582912  energy(sigma->0) =    -1002.75582912


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      2.0935: real time      2.0989
    TRIAL :  cpu time      2.3796: real time      2.3864
    CORREC:  cpu time      3.6746: real time      3.6847
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.7578: real time      8.7817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114095E-06  (-0.3407000E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0732061 magnetization       0.0628580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.92917199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84709925
  PAW double counting   =     84696.96352998   -92131.24577173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.88223813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582923 eV

  energy without entropy =    -1002.75582923  energy(sigma->0) =    -1002.75582923


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      2.1328: real time      2.1383
    TRIAL :  cpu time      2.3558: real time      2.3624
    CORREC:  cpu time      3.7310: real time      3.7409
    CHARGE:  cpu time      0.1654: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      8.8448: real time      8.8686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054868E-06  (-0.3301900E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0731663 magnetization       0.0628581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.92541520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84681127
  PAW double counting   =     84696.98072949   -92131.26256825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.88611005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582934 eV

  energy without entropy =    -1002.75582934  energy(sigma->0) =    -1002.75582934


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5078: real time      0.5090
    SETDIJ:  cpu time      2.2036: real time      2.2093
    TRIAL :  cpu time      2.3395: real time      2.3465
    CORREC:  cpu time      3.6673: real time      3.6770
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.8653: real time      8.8894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9954965E-07  (-0.3205670E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0731271 magnetization       0.0628582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.92179917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84653393
  PAW double counting   =     84696.99728949   -92131.27873098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.88984611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582944 eV

  energy without entropy =    -1002.75582944  energy(sigma->0) =    -1002.75582944


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4482
    SETDIJ:  cpu time      2.1641: real time      2.1698
    TRIAL :  cpu time      2.3711: real time      2.3776
    CORREC:  cpu time      3.6770: real time      3.6870
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      8.8091: real time      8.8331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9546056E-07  (-0.3111648E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0730884 magnetization       0.0628582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.91830957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84626608
  PAW double counting   =     84697.01328988   -92131.29433882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.89346050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582953 eV

  energy without entropy =    -1002.75582953  energy(sigma->0) =    -1002.75582953


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4499
    SETDIJ:  cpu time      2.1768: real time      2.1824
    TRIAL :  cpu time      2.3770: real time      2.3834
    CORREC:  cpu time      3.6806: real time      3.6906
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      8.8313: real time      8.8553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9116775E-07  (-0.3022755E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0730501 magnetization       0.0628583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.91494263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84600753
  PAW double counting   =     84697.02871675   -92131.30937692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.89695775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582962 eV

  energy without entropy =    -1002.75582962  energy(sigma->0) =    -1002.75582962


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4473
    SETDIJ:  cpu time      2.1915: real time      2.1971
    TRIAL :  cpu time      2.3690: real time      2.3785
    CORREC:  cpu time      3.7770: real time      3.7872
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      8.9462: real time      8.9735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8752977E-07  (-0.2936761E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0730124 magnetization       0.0628583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.91168946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84575763
  PAW double counting   =     84697.04359962   -92131.32387323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.90034768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582971 eV

  energy without entropy =    -1002.75582971  energy(sigma->0) =    -1002.75582971


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4761: real time      0.4774
    SETDIJ:  cpu time      2.1157: real time      2.1212
    TRIAL :  cpu time      2.3632: real time      2.3696
    CORREC:  cpu time      3.6896: real time      3.6996
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      8.7928: real time      8.8165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8467759E-07  (-0.2851760E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0729751 magnetization       0.0628583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.90854688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84551614
  PAW double counting   =     84697.05796868   -92131.33785749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.90363365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582980 eV

  energy without entropy =    -1002.75582980  energy(sigma->0) =    -1002.75582980


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      2.2045: real time      2.2104
    TRIAL :  cpu time      2.4544: real time      2.4611
    CORREC:  cpu time      3.6743: real time      3.6842
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.9388: real time      8.9632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8181087E-07  (-0.2770229E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0729383 magnetization       0.0628583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.90551490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84528312
  PAW double counting   =     84697.07181516   -92131.35132098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.90681567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582988 eV

  energy without entropy =    -1002.75582988  energy(sigma->0) =    -1002.75582988


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4429
    SETDIJ:  cpu time      2.2141: real time      2.2200
    TRIAL :  cpu time      2.4166: real time      2.4231
    CORREC:  cpu time      3.7406: real time      3.7507
    CHARGE:  cpu time      0.1599: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      8.9742: real time      8.9982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7942435E-07  (-0.2682557E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0729020 magnetization       0.0628582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.90259168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84505842
  PAW double counting   =     84697.08514694   -92131.36427145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.90989559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582996 eV

  energy without entropy =    -1002.75582996  energy(sigma->0) =    -1002.75582996


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4487
    SETDIJ:  cpu time      2.1456: real time      2.1512
    TRIAL :  cpu time      2.3651: real time      2.3718
    CORREC:  cpu time      3.7581: real time      3.7683
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      8.8812: real time      8.9052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7794006E-07  (-0.2593870E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0728664 magnetization       0.0628582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.89978933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84484285
  PAW double counting   =     84697.09794388   -92131.37668828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.91286255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583003 eV

  energy without entropy =    -1002.75583003  energy(sigma->0) =    -1002.75583003


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      2.2013: real time      2.2069
    TRIAL :  cpu time      2.3685: real time      2.3753
    CORREC:  cpu time      3.6846: real time      3.6944
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.8715: real time      8.8957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7660128E-07  (-0.2498673E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0728316 magnetization       0.0628581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.89711039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84463653
  PAW double counting   =     84697.11021244   -92131.38857736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.91571475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583011 eV

  energy without entropy =    -1002.75583011  energy(sigma->0) =    -1002.75583011


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      2.1986: real time      2.2043
    TRIAL :  cpu time      2.3523: real time      2.3589
    CORREC:  cpu time      3.6986: real time      3.7083
    CHARGE:  cpu time      0.1474: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      8.8654: real time      8.8893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7437484E-07  (-0.2402375E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0727975 magnetization       0.0628580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.89456382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84444018
  PAW double counting   =     84697.12192592   -92131.39991174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.91844413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583019 eV

  energy without entropy =    -1002.75583019  energy(sigma->0) =    -1002.75583019


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4454
    SETDIJ:  cpu time      2.1430: real time      2.1485
    TRIAL :  cpu time      2.3431: real time      2.3498
    CORREC:  cpu time      3.6679: real time      3.6776
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      8.7705: real time      8.7943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7216295E-07  (-0.2312818E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0727642 magnetization       0.0628579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.89215221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84425394
  PAW double counting   =     84697.13310404   -92131.41071062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92104880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583026 eV

  energy without entropy =    -1002.75583026  energy(sigma->0) =    -1002.75583026


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4817: real time      0.4831
    SETDIJ:  cpu time      2.1339: real time      2.1394
    TRIAL :  cpu time      2.3548: real time      2.3612
    CORREC:  cpu time      3.6775: real time      3.6875
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      8.7952: real time      8.8193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7101335E-07  (-0.2218138E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0727317 magnetization       0.0628577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.88986788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84407721
  PAW double counting   =     84697.14379194   -92131.42101978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92353522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583033 eV

  energy without entropy =    -1002.75583033  energy(sigma->0) =    -1002.75583033


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4456
    SETDIJ:  cpu time      2.1462: real time      2.1518
    TRIAL :  cpu time      2.3725: real time      2.3790
    CORREC:  cpu time      3.6796: real time      3.6895
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      8.7899: real time      8.8135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6928167E-07  (-0.2127737E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0727000 magnetization       0.0628576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.88771652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84391037
  PAW double counting   =     84697.15396110   -92131.43081047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92589828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583040 eV

  energy without entropy =    -1002.75583040  energy(sigma->0) =    -1002.75583040


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      2.1909: real time      2.1967
    TRIAL :  cpu time      2.3412: real time      2.3476
    CORREC:  cpu time      3.7461: real time      3.7562
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      8.8847: real time      8.9090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6791379E-07  (-0.2045464E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0726691 magnetization       0.0628574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.88569190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84375292
  PAW double counting   =     84697.16365410   -92131.44012489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92814410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583047 eV

  energy without entropy =    -1002.75583047  energy(sigma->0) =    -1002.75583047


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4432
    SETDIJ:  cpu time      2.1882: real time      2.1941
    TRIAL :  cpu time      2.3596: real time      2.3661
    CORREC:  cpu time      3.6771: real time      3.6871
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      8.8249: real time      8.8492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6638584E-07  (-0.1964172E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0726390 magnetization       0.0628573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.88378004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84360384
  PAW double counting   =     84697.17289472   -92131.44898786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93028459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583053 eV

  energy without entropy =    -1002.75583053  energy(sigma->0) =    -1002.75583053


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4500: real time      0.4510
    SETDIJ:  cpu time      2.1515: real time      2.1570
    TRIAL :  cpu time      2.3468: real time      2.3535
    CORREC:  cpu time      3.6878: real time      3.6975
    CHARGE:  cpu time      0.1466: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.7838: real time      8.8076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6493065E-07  (-0.1885680E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0726096 magnetization       0.0628571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.88198083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84346311
  PAW double counting   =     84697.18168966   -92131.45740638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93231956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583060 eV

  energy without entropy =    -1002.75583060  energy(sigma->0) =    -1002.75583060


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      2.1605: real time      2.1661
    TRIAL :  cpu time      2.3541: real time      2.3608
    CORREC:  cpu time      3.6592: real time      3.6689
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      8.7746: real time      8.7985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6367918E-07  (-0.1813119E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0725809 magnetization       0.0628570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.88028984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84333035
  PAW double counting   =     84697.19006651   -92131.46540747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93425361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583066 eV

  energy without entropy =    -1002.75583066  energy(sigma->0) =    -1002.75583066


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5178: real time      0.5193
    SETDIJ:  cpu time      2.1164: real time      2.1219
    TRIAL :  cpu time      2.3511: real time      2.3575
    CORREC:  cpu time      3.7209: real time      3.7310
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      8.8612: real time      8.8856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6254413E-07  (-0.1747484E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0725529 magnetization       0.0628569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87869675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84320483
  PAW double counting   =     84697.19806383   -92131.47303017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93609586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583072 eV

  energy without entropy =    -1002.75583072  energy(sigma->0) =    -1002.75583072


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4523
    SETDIJ:  cpu time      2.1477: real time      2.1532
    TRIAL :  cpu time      2.3423: real time      2.3486
    CORREC:  cpu time      3.6559: real time      3.6658
    CHARGE:  cpu time      0.1573: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      8.7550: real time      8.7791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6183109E-07  (-0.1681203E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0725256 magnetization       0.0628568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87719320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84308593
  PAW double counting   =     84697.20571543   -92131.48030774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93785461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583078 eV

  energy without entropy =    -1002.75583078  energy(sigma->0) =    -1002.75583078


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      2.1805: real time      2.1865
    TRIAL :  cpu time      2.3435: real time      2.3499
    CORREC:  cpu time      3.6976: real time      3.7076
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      8.8378: real time      8.8620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6127812E-07  (-0.1617974E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0724989 magnetization       0.0628566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87578040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84297374
  PAW double counting   =     84697.21302773   -92131.48724646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93952885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583085 eV

  energy without entropy =    -1002.75583085  energy(sigma->0) =    -1002.75583085


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      2.1979: real time      2.2039
    TRIAL :  cpu time      2.3529: real time      2.3628
    CORREC:  cpu time      3.7815: real time      3.7907
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      9.0013: real time      9.0279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6036134E-07  (-0.1560643E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0724729 magnetization       0.0628565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87445258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84286783
  PAW double counting   =     84697.22001707   -92131.49386328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94112334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583091 eV

  energy without entropy =    -1002.75583091  energy(sigma->0) =    -1002.75583091


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.5171: real time      0.5184
    SETDIJ:  cpu time      2.2049: real time      2.2101
    TRIAL :  cpu time      2.3530: real time      2.3588
    CORREC:  cpu time      3.7199: real time      3.7289
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      8.9439: real time      8.9659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5986658E-07  (-0.1498347E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0724475 magnetization       0.0628564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87320369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84276777
  PAW double counting   =     84697.22670945   -92131.50018373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94264417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583097 eV

  energy without entropy =    -1002.75583097  energy(sigma->0) =    -1002.75583097


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      2.1919: real time      2.1971
    TRIAL :  cpu time      2.3516: real time      2.3575
    CORREC:  cpu time      3.7138: real time      3.7229
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      8.8479: real time      8.8697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5814945E-07  (-0.1436816E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0724229 magnetization       0.0628563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87203675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84267381
  PAW double counting   =     84697.23308274   -92131.50618752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94408671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583102 eV

  energy without entropy =    -1002.75583102  energy(sigma->0) =    -1002.75583102


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      2.1981: real time      2.2033
    TRIAL :  cpu time      2.3560: real time      2.3618
    CORREC:  cpu time      3.6668: real time      3.6757
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      8.8190: real time      8.8406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5611219E-07  (-0.1379181E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0723989 magnetization       0.0628562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.87094938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84258579
  PAW double counting   =     84697.23915286   -92131.51189089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94545285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583108 eV

  energy without entropy =    -1002.75583108  energy(sigma->0) =    -1002.75583108


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4452
    SETDIJ:  cpu time      2.2192: real time      2.2244
    TRIAL :  cpu time      2.3378: real time      2.3436
    CORREC:  cpu time      3.7301: real time      3.7391
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      8.8835: real time      8.9052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5403126E-07  (-0.1318892E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0723757 magnetization       0.0628561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86993447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84250320
  PAW double counting   =     84697.24494525   -92131.51731970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94674882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583113 eV

  energy without entropy =    -1002.75583113  energy(sigma->0) =    -1002.75583113


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4739
    SETDIJ:  cpu time      2.2132: real time      2.2184
    TRIAL :  cpu time      2.3506: real time      2.3564
    CORREC:  cpu time      3.6770: real time      3.6859
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      8.8703: real time      8.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5136826E-07  (-0.1259415E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0723533 magnetization       0.0628560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86899486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84242628
  PAW double counting   =     84697.25045227   -92131.52246735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94797092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583119 eV

  energy without entropy =    -1002.75583119  energy(sigma->0) =    -1002.75583119


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      2.1886: real time      2.1938
    TRIAL :  cpu time      2.3460: real time      2.3518
    CORREC:  cpu time      3.7583: real time      3.7674
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      8.9132: real time      8.9348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4847243E-07  (-0.1204830E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0723315 magnetization       0.0628559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86812796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84235482
  PAW double counting   =     84697.25568497   -92131.52734519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94912128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583123 eV

  energy without entropy =    -1002.75583123  energy(sigma->0) =    -1002.75583123


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4786: real time      0.4797
    SETDIJ:  cpu time      2.1553: real time      2.1604
    TRIAL :  cpu time      2.3579: real time      2.3637
    CORREC:  cpu time      3.6416: real time      3.6505
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      8.8017: real time      8.8235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4592584E-07  (-0.1153774E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0723105 magnetization       0.0628558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86732574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84228825
  PAW double counting   =     84697.26067014   -92131.53198023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95020710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583128 eV

  energy without entropy =    -1002.75583128  energy(sigma->0) =    -1002.75583128


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4559
    SETDIJ:  cpu time      2.1590: real time      2.1641
    TRIAL :  cpu time      2.3806: real time      2.3865
    CORREC:  cpu time      3.6509: real time      3.6598
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.7935: real time      8.8152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4355388E-07  (-0.1105056E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722901 magnetization       0.0628558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86658197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84222609
  PAW double counting   =     84697.26542613   -92131.53639116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95123381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583132 eV

  energy without entropy =    -1002.75583132  energy(sigma->0) =    -1002.75583132


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4452: real time      0.4462
    SETDIJ:  cpu time      2.1492: real time      2.1543
    TRIAL :  cpu time      2.3916: real time      2.3976
    CORREC:  cpu time      3.6606: real time      3.6695
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.7950: real time      8.8164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4105095E-07  (-0.1059917E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722704 magnetization       0.0628557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86589251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84216805
  PAW double counting   =     84697.26996812   -92131.54059343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95220500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583137 eV

  energy without entropy =    -1002.75583137  energy(sigma->0) =    -1002.75583137


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      2.1596: real time      2.1647
    TRIAL :  cpu time      2.3458: real time      2.3516
    CORREC:  cpu time      3.6767: real time      3.6856
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.7725: real time      8.7939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895548E-07  (-0.1017435E-06)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722513 magnetization       0.0628556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86525171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84211372
  PAW double counting   =     84697.27431352   -92131.54460445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95312589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583140 eV

  energy without entropy =    -1002.75583140  energy(sigma->0) =    -1002.75583140


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4465
    SETDIJ:  cpu time      2.1350: real time      2.1400
    TRIAL :  cpu time      2.3670: real time      2.3729
    CORREC:  cpu time      3.5999: real time      3.6086
    EDDIAG:  cpu time      0.6373: real time      0.6388
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      9.3335: real time      9.3565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3691821E-07  (-0.9766538E-07)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722327 magnetization       0.0628555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.88465320
  Ewald energy   TEWEN  =     -6073.67077140
  -Hartree energ DENC   =    -63696.86465493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84206275
  PAW double counting   =     84697.27847691   -92131.54843915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95400042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583144 eV

  energy without entropy =    -1002.75583144  energy(sigma->0) =    -1002.75583144


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


  average scaling for gradient   0.5945


 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 -88.1627       2 -54.4384       3 -51.8163       4 -54.5536       5 -54.7799
       6 -50.7636       7 -50.5819       8 -52.1023       9 -50.2403      10-103.6236
      11-105.1277      12-103.8630      13-104.7646      14-105.3340      15-104.0005
      16-105.1519      17-106.0115      18-105.6835      19-105.9440      20-105.3394
      21-105.4437      22-104.2105      23-105.4608      24 -85.1296      25 -85.4655
      26 -86.1531      27 -85.3586      28 -85.1690      29 -85.5023      30 -85.1309
      31 -83.6983      32 -85.9866      33 -86.0626      34 -84.2064      35 -85.2447
      36 -85.5955      37 -86.2931      38-126.0352      39-122.8724      40-125.3488
      41-126.4991      42-125.7148      43-125.4810      44-125.4461      45-124.9419
      46-122.2381      47-123.5188      48-126.9969      49-125.1779      50-125.4508
      51-126.7937      52-125.2385      53-124.6795      54-124.1703      55-123.0165
      56-123.3394      57-122.5363      58-125.2326      59-126.3535      60-126.9879
      61-125.6008      62-125.3115      63-125.2579      64-124.1570      65-125.3530
      66-124.7622      67-125.0203      68-125.5186      69-122.4843      70-125.9355
      71-126.9755      72-122.4715      73-126.3152      74-123.6052      75-123.0982
      76-124.8252      77-126.8342      78-127.0516      79-126.5855      80-122.7510
      81-126.9727      82-124.0577      83-122.5807      84-125.8891      85-123.6671
      86-125.6630      87-125.7793      88-125.1669      89-125.6041      90-123.8704
      91-125.4664      92-123.6517      93-123.2854      94-126.4795      95-126.7041
      96-125.3459      97-125.3577      98-123.9002      99-124.8762     100-125.8975
     101-125.0564     102-125.9781     103-126.5725     104-127.1439     105-122.3094
     106-123.9246     107-125.9138     108-124.4632     109-123.2097
 
 
 
 E-fermi :  -0.6708     XC(G=0):  -6.8152     alpha+bet : -6.2781

 Fermi energy:        -0.6708231645

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7348      1.00000
      2    -140.5011      1.00000
      3    -140.3846      1.00000
      4    -138.0352      1.00000
      5    -137.7424      1.00000
      6    -136.6950      1.00000
      7    -136.5082      1.00000
      8    -136.1748      1.00000
      9    -115.5103      1.00000
     10    -106.8356      1.00000
     11    -106.7703      1.00000
     12    -106.5063      1.00000
     13    -106.2832      1.00000
     14    -106.2620      1.00000
     15    -106.1631      1.00000
     16    -106.1599      1.00000
     17    -105.9746      1.00000
     18    -105.9499      1.00000
     19    -105.5895      1.00000
     20    -105.0343      1.00000
     21    -104.8239      1.00000
     22    -104.6895      1.00000
     23    -104.4460      1.00000
     24     -94.9663      1.00000
     25     -94.9628      1.00000
     26     -94.9364      1.00000
     27     -94.7613      1.00000
     28     -94.7241      1.00000
     29     -94.7215      1.00000
     30     -94.6201      1.00000
     31     -94.5936      1.00000
     32     -94.5933      1.00000
     33     -92.3257      1.00000
     34     -92.2193      1.00000
     35     -92.2030      1.00000
     36     -92.0410      1.00000
     37     -91.9178      1.00000
     38     -91.9075      1.00000
     39     -90.9259      1.00000
     40     -90.9095      1.00000
     41     -90.8978      1.00000
     42     -90.7540      1.00000
     43     -90.7220      1.00000
     44     -90.6918      1.00000
     45     -90.3998      1.00000
     46     -90.3857      1.00000
     47     -90.3810      1.00000
     48     -71.5324      1.00000
     49     -71.3737      1.00000
     50     -71.3446      1.00000
     51     -66.5928      1.00000
     52     -66.5636      1.00000
     53     -66.5471      1.00000
     54     -66.5370      1.00000
     55     -66.4986      1.00000
     56     -66.4454      1.00000
     57     -66.2672      1.00000
     58     -66.2451      1.00000
     59     -66.1918      1.00000
     60     -66.0401      1.00000
     61     -66.0377      1.00000
     62     -66.0200      1.00000
     63     -66.0087      1.00000
     64     -65.9710      1.00000
     65     -65.9398      1.00000
     66     -65.9256      1.00000
     67     -65.9085      1.00000
     68     -65.9010      1.00000
     69     -65.8930      1.00000
     70     -65.8535      1.00000
     71     -65.8401      1.00000
     72     -65.7478      1.00000
     73     -65.7172      1.00000
     74     -65.7026      1.00000
     75     -65.6945      1.00000
     76     -65.6588      1.00000
     77     -65.6205      1.00000
     78     -65.3391      1.00000
     79     -65.3226      1.00000
     80     -65.2900      1.00000
     81     -64.8118      1.00000
     82     -64.7740      1.00000
     83     -64.6996      1.00000
     84     -64.5965      1.00000
     85     -64.5513      1.00000
     86     -64.5071      1.00000
     87     -64.4674      1.00000
     88     -64.4218      1.00000
     89     -64.3606      1.00000
     90     -64.2186      1.00000
     91     -64.1759      1.00000
     92     -64.1295      1.00000
     93     -25.9578      1.00000
     94     -25.6563      1.00000
     95     -25.5059      1.00000
     96     -25.4204      1.00000
     97     -24.9470      1.00000
     98     -24.8966      1.00000
     99     -24.8632      1.00000
    100     -24.8347      1.00000
    101     -24.5817      1.00000
    102     -24.5689      1.00000
    103     -24.5242      1.00000
    104     -24.1986      1.00000
    105     -23.8998      1.00000
    106     -23.6848      1.00000
    107     -23.5157      1.00000
    108     -23.4423      1.00000
    109     -23.1825      1.00000
    110     -23.1572      1.00000
    111     -23.1036      1.00000
    112     -23.0609      1.00000
    113     -23.0206      1.00000
    114     -22.9779      1.00000
    115     -22.9536      1.00000
    116     -22.9073      1.00000
    117     -22.8744      1.00000
    118     -22.8029      1.00000
    119     -22.6876      1.00000
    120     -22.6330      1.00000
    121     -22.6005      1.00000
    122     -22.5738      1.00000
    123     -22.5560      1.00000
    124     -22.4258      1.00000
    125     -22.3089      1.00000
    126     -22.2232      1.00000
    127     -22.1941      1.00000
    128     -22.1670      1.00000
    129     -22.1223      1.00000
    130     -22.0762      1.00000
    131     -21.9983      1.00000
    132     -21.9822      1.00000
    133     -21.9360      1.00000
    134     -21.9228      1.00000
    135     -21.8536      1.00000
    136     -21.8267      1.00000
    137     -21.7568      1.00000
    138     -21.7189      1.00000
    139     -21.6897      1.00000
    140     -21.6676      1.00000
    141     -21.2384      1.00000
    142     -21.0837      1.00000
    143     -20.9172      1.00000
    144     -20.8979      1.00000
    145     -20.7206      1.00000
    146     -20.6493      1.00000
    147     -20.6089      1.00000
    148     -20.5218      1.00000
    149     -20.3466      1.00000
    150     -20.3261      1.00000
    151     -20.0133      1.00000
    152     -19.8479      1.00000
    153     -19.8360      1.00000
    154     -19.8124      1.00000
    155     -19.5848      1.00000
    156     -19.3261      1.00000
    157     -19.2200      1.00000
    158     -19.1001      1.00000
    159     -18.9527      1.00000
    160     -18.8265      1.00000
    161     -18.7872      1.00000
    162     -18.7476      1.00000
    163     -18.5159      1.00000
    164     -18.3412      1.00000
    165     -14.4043      1.00000
    166     -14.2593      1.00000
    167     -13.7797      1.00000
    168     -13.3527      1.00000
    169     -12.8116      1.00000
    170     -12.7530      1.00000
    171     -12.6446      1.00000
    172     -12.4410      1.00000
    173     -12.2576      1.00000
    174     -12.0821      1.00000
    175     -11.9851      1.00000
    176     -11.5851      1.00000
    177     -11.3200      1.00000
    178     -11.1336      1.00000
    179     -10.8561      1.00000
    180     -10.7755      1.00000
    181     -10.7229      1.00000
    182     -10.5616      1.00000
    183     -10.4838      1.00000
    184     -10.4351      1.00000
    185     -10.2982      1.00000
    186     -10.2178      1.00000
    187     -10.1873      1.00000
    188      -9.9897      1.00000
    189      -9.9438      1.00000
    190      -9.9065      1.00000
    191      -9.7882      1.00000
    192      -9.7793      1.00000
    193      -9.6773      1.00000
    194      -9.5111      1.00000
    195      -9.4100      1.00000
    196      -9.3671      1.00000
    197      -9.2391      1.00000
    198      -9.2218      1.00000
    199      -9.1623      1.00000
    200      -9.1061      1.00000
    201      -9.0642      1.00000
    202      -9.0204      1.00000
    203      -8.9416      1.00000
    204      -8.8790      1.00000
    205      -8.8022      1.00000
    206      -8.7593      1.00000
    207      -8.6798      1.00000
    208      -8.6410      1.00000
    209      -8.5904      1.00000
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    225      -7.5035      1.00000
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    478       8.5100      0.00000
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    520       9.8761      0.00000
 Fermi energy:        -0.6708231645

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7348      1.00000
      2    -140.4080      1.00000
      3    -140.3846      1.00000
      4    -138.0353      1.00000
      5    -137.7424      1.00000
      6    -136.6950      1.00000
      7    -136.5082      1.00000
      8    -136.1748      1.00000
      9    -115.4866      1.00000
     10    -106.8355      1.00000
     11    -106.7701      1.00000
     12    -106.5063      1.00000
     13    -106.2832      1.00000
     14    -106.2620      1.00000
     15    -106.1631      1.00000
     16    -106.1599      1.00000
     17    -105.9746      1.00000
     18    -105.9498      1.00000
     19    -105.5895      1.00000
     20    -105.0343      1.00000
     21    -104.8239      1.00000
     22    -104.6895      1.00000
     23    -104.4460      1.00000
     24     -94.9662      1.00000
     25     -94.9627      1.00000
     26     -94.9364      1.00000
     27     -94.6265      1.00000
     28     -94.6201      1.00000
     29     -94.6183      1.00000
     30     -94.5936      1.00000
     31     -94.5933      1.00000
     32     -94.5411      1.00000
     33     -92.3257      1.00000
     34     -92.2193      1.00000
     35     -92.2030      1.00000
     36     -92.0411      1.00000
     37     -91.9178      1.00000
     38     -91.9075      1.00000
     39     -90.9259      1.00000
     40     -90.9095      1.00000
     41     -90.8978      1.00000
     42     -90.7540      1.00000
     43     -90.7220      1.00000
     44     -90.6918      1.00000
     45     -90.3998      1.00000
     46     -90.3857      1.00000
     47     -90.3810      1.00000
     48     -71.4979      1.00000
     49     -71.3644      1.00000
     50     -71.3190      1.00000
     51     -66.5926      1.00000
     52     -66.5634      1.00000
     53     -66.5467      1.00000
     54     -66.5369      1.00000
     55     -66.4984      1.00000
     56     -66.4452      1.00000
     57     -66.2672      1.00000
     58     -66.2451      1.00000
     59     -66.1918      1.00000
     60     -66.0401      1.00000
     61     -66.0378      1.00000
     62     -66.0200      1.00000
     63     -66.0087      1.00000
     64     -65.9711      1.00000
     65     -65.9398      1.00000
     66     -65.9256      1.00000
     67     -65.9085      1.00000
     68     -65.9010      1.00000
     69     -65.8930      1.00000
     70     -65.8535      1.00000
     71     -65.8401      1.00000
     72     -65.7478      1.00000
     73     -65.7172      1.00000
     74     -65.7026      1.00000
     75     -65.6945      1.00000
     76     -65.6588      1.00000
     77     -65.6205      1.00000
     78     -65.3391      1.00000
     79     -65.3226      1.00000
     80     -65.2900      1.00000
     81     -64.8118      1.00000
     82     -64.7740      1.00000
     83     -64.6996      1.00000
     84     -64.5965      1.00000
     85     -64.5513      1.00000
     86     -64.5071      1.00000
     87     -64.4674      1.00000
     88     -64.4218      1.00000
     89     -64.3606      1.00000
     90     -64.2186      1.00000
     91     -64.1759      1.00000
     92     -64.1295      1.00000
     93     -25.9578      1.00000
     94     -25.6320      1.00000
     95     -25.4754      1.00000
     96     -25.3890      1.00000
     97     -24.9416      1.00000
     98     -24.8815      1.00000
     99     -24.8619      1.00000
    100     -24.8180      1.00000
    101     -24.5816      1.00000
    102     -24.5678      1.00000
    103     -24.5242      1.00000
    104     -24.1983      1.00000
    105     -23.8733      1.00000
    106     -23.6437      1.00000
    107     -23.5136      1.00000
    108     -23.3958      1.00000
    109     -23.1821      1.00000
    110     -23.1265      1.00000
    111     -23.1022      1.00000
    112     -23.0608      1.00000
    113     -23.0117      1.00000
    114     -22.9727      1.00000
    115     -22.9394      1.00000
    116     -22.8808      1.00000
    117     -22.8560      1.00000
    118     -22.7882      1.00000
    119     -22.6870      1.00000
    120     -22.6329      1.00000
    121     -22.6008      1.00000
    122     -22.5738      1.00000
    123     -22.5558      1.00000
    124     -22.4238      1.00000
    125     -22.3054      1.00000
    126     -22.2225      1.00000
    127     -22.1915      1.00000
    128     -22.1668      1.00000
    129     -22.1222      1.00000
    130     -22.0761      1.00000
    131     -21.9965      1.00000
    132     -21.9821      1.00000
    133     -21.9359      1.00000
    134     -21.9226      1.00000
    135     -21.8536      1.00000
    136     -21.8267      1.00000
    137     -21.7568      1.00000
    138     -21.7189      1.00000
    139     -21.6897      1.00000
    140     -21.6676      1.00000
    141     -21.2383      1.00000
    142     -21.0837      1.00000
    143     -20.9172      1.00000
    144     -20.8979      1.00000
    145     -20.7206      1.00000
    146     -20.6493      1.00000
    147     -20.6090      1.00000
    148     -20.5218      1.00000
    149     -20.3464      1.00000
    150     -20.3260      1.00000
    151     -20.0133      1.00000
    152     -19.8479      1.00000
    153     -19.8361      1.00000
    154     -19.8124      1.00000
    155     -19.5848      1.00000
    156     -19.3259      1.00000
    157     -19.2199      1.00000
    158     -19.1001      1.00000
    159     -18.9527      1.00000
    160     -18.8265      1.00000
    161     -18.7872      1.00000
    162     -18.7476      1.00000
    163     -18.5159      1.00000
    164     -18.3412      1.00000
    165     -14.4025      1.00000
    166     -14.2163      1.00000
    167     -13.7064      1.00000
    168     -13.3282      1.00000
    169     -12.7983      1.00000
    170     -12.7190      1.00000
    171     -12.5955      1.00000
    172     -12.4310      1.00000
    173     -12.2483      1.00000
    174     -12.0810      1.00000
    175     -11.9812      1.00000
    176     -11.5775      1.00000
    177     -11.2927      1.00000
    178     -11.1223      1.00000
    179     -10.8466      1.00000
    180     -10.7688      1.00000
    181     -10.7115      1.00000
    182     -10.5432      1.00000
    183     -10.4645      1.00000
    184     -10.4223      1.00000
    185     -10.2929      1.00000
    186     -10.2011      1.00000
    187     -10.1801      1.00000
    188      -9.9812      1.00000
    189      -9.9310      1.00000
    190      -9.9061      1.00000
    191      -9.7817      1.00000
    192      -9.7648      1.00000
    193      -9.6738      1.00000
    194      -9.5055      1.00000
    195      -9.4051      1.00000
    196      -9.3651      1.00000
    197      -9.2300      1.00000
    198      -9.2168      1.00000
    199      -9.1610      1.00000
    200      -9.1038      1.00000
    201      -9.0582      1.00000
    202      -9.0153      1.00000
    203      -8.9399      1.00000
    204      -8.8781      1.00000
    205      -8.7994      1.00000
    206      -8.7559      1.00000
    207      -8.6791      1.00000
    208      -8.6352      1.00000
    209      -8.5864      1.00000
    210      -8.4928      1.00000
    211      -8.4572      1.00000
    212      -8.4085      1.00000
    213      -8.2431      1.00000
    214      -8.2035      1.00000
    215      -8.0079      1.00000
    216      -7.9171      1.00000
    217      -7.8778      1.00000
    218      -7.7932      1.00000
    219      -7.7431      1.00000
    220      -7.7388      1.00000
    221      -7.6794      1.00000
    222      -7.6527      1.00000
    223      -7.5964      1.00000
    224      -7.5736      1.00000
    225      -7.4693      1.00000
    226      -7.4435      1.00000
    227      -7.3815      1.00000
    228      -7.3042      1.00000
    229      -7.2932      1.00000
    230      -7.2329      1.00000
    231      -7.1906      1.00000
    232      -7.1194      1.00000
    233      -7.0533      1.00000
    234      -6.9630      1.00000
    235      -6.9089      1.00000
    236      -6.8976      1.00000
    237      -6.8651      1.00000
    238      -6.7956      1.00000
    239      -6.7464      1.00000
    240      -6.7113      1.00000
    241      -6.6813      1.00000
    242      -6.5848      1.00000
    243      -6.5726      1.00000
    244      -6.4856      1.00000
    245      -6.4247      1.00000
    246      -6.4124      1.00000
    247      -6.3876      1.00000
    248      -6.3516      1.00000
    249      -6.2623      1.00000
    250      -6.2287      1.00000
    251      -6.1644      1.00000
    252      -6.1526      1.00000
    253      -6.1253      1.00000
    254      -6.0932      1.00000
    255      -6.0828      1.00000
    256      -6.0473      1.00000
    257      -6.0116      1.00000
    258      -5.9788      1.00000
    259      -5.9586      1.00000
    260      -5.9178      1.00000
    261      -5.8922      1.00000
    262      -5.8437      1.00000
    263      -5.8076      1.00000
    264      -5.7939      1.00000
    265      -5.7547      1.00000
    266      -5.7362      1.00000
    267      -5.7151      1.00000
    268      -5.6906      1.00000
    269      -5.6718      1.00000
    270      -5.6433      1.00000
    271      -5.6230      1.00000
    272      -5.5923      1.00000
    273      -5.5569      1.00000
    274      -5.5280      1.00000
    275      -5.5171      1.00000
    276      -5.4726      1.00000
    277      -5.4542      1.00000
    278      -5.4218      1.00000
    279      -5.3919      1.00000
    280      -5.3757      1.00000
    281      -5.3626      1.00000
    282      -5.3382      1.00000
    283      -5.3230      1.00000
    284      -5.2990      1.00000
    285      -5.2720      1.00000
    286      -5.2437      1.00000
    287      -5.2327      1.00000
    288      -5.2115      1.00000
    289      -5.1895      1.00000
    290      -5.1716      1.00000
    291      -5.1287      1.00000
    292      -5.0713      1.00000
    293      -5.0236      1.00000
    294      -4.9889      1.00000
    295      -4.9588      1.00000
    296      -4.8994      1.00000
    297      -4.8555      1.00000
    298      -4.8241      1.00000
    299      -4.7929      1.00000
    300      -4.7640      1.00000
    301      -4.7148      1.00000
    302      -4.6802      1.00000
    303      -4.6458      1.00000
    304      -4.5828      1.00000
    305      -4.5515      1.00000
    306      -4.5479      1.00000
    307      -4.5047      1.00000
    308      -4.4649      1.00000
    309      -4.4339      1.00000
    310      -4.4112      1.00000
    311      -4.3674      1.00000
    312      -4.3574      1.00000
    313      -4.3180      1.00000
    314      -4.3010      1.00000
    315      -4.2656      1.00000
    316      -4.2512      1.00000
    317      -4.2026      1.00000
    318      -4.1886      1.00000
    319      -4.1593      1.00000
    320      -4.1059      1.00000
    321      -4.0986      1.00000
    322      -4.0706      1.00000
    323      -4.0511      1.00000
    324      -4.0153      1.00000
    325      -3.9565      1.00000
    326      -3.9275      1.00000
    327      -3.9202      1.00000
    328      -3.8523      1.00000
    329      -3.8431      1.00000
    330      -3.8232      1.00000
    331      -3.8126      1.00000
    332      -3.7925      1.00000
    333      -3.7555      1.00000
    334      -3.7165      1.00000
    335      -3.6899      1.00000
    336      -3.6620      1.00000
    337      -3.6608      1.00000
    338      -3.6223      1.00000
    339      -3.6020      1.00000
    340      -3.5505      1.00000
    341      -3.5087      1.00000
    342      -3.4946      1.00000
    343      -3.4398      1.00000
    344      -3.4145      1.00000
    345      -3.3957      1.00000
    346      -3.3515      1.00000
    347      -3.2978      1.00000
    348      -3.2038      1.00000
    349      -3.1840      1.00000
    350      -3.1397      1.00000
    351      -3.0164      1.00000
    352      -3.0059      1.00000
    353      -2.9405      1.00000
    354      -2.9038      1.00000
    355      -2.8883      1.00000
    356      -2.8722      1.00000
    357      -2.8278      1.00000
    358      -2.7983      1.00000
    359      -2.7323      1.00000
    360      -2.6922      1.00000
    361      -2.6657      1.00000
    362      -2.6284      1.00000
    363      -2.5316      1.00000
    364      -2.4196      1.00000
    365      -2.3890      1.00000
    366      -2.3650      1.00000
    367      -2.3502      1.00000
    368      -2.2862      1.00000
    369      -2.2228      1.00000
    370      -2.1772      1.00000
    371      -2.1263      1.00000
    372      -1.9132      1.00000
    373      -1.8765      1.00000
    374      -1.8401      1.00000
    375      -1.7989      1.00000
    376      -1.7593      1.00000
    377      -1.7367      1.00000
    378      -1.6529      1.00000
    379      -1.6150      1.00000
    380      -1.5685      1.00000
    381      -1.4306      1.00000
    382      -1.3908      1.00000
    383      -1.3617      1.00000
    384      -1.2424      1.00000
    385      -0.9518      1.00000
    386       0.7439      0.00000
    387       2.8275      0.00000
    388       3.8780      0.00000
    389       4.2101      0.00000
    390       4.3199      0.00000
    391       4.5917      0.00000
    392       4.6932      0.00000
    393       4.7870      0.00000
    394       4.9650      0.00000
    395       5.0951      0.00000
    396       5.1809      0.00000
    397       5.3472      0.00000
    398       5.3672      0.00000
    399       5.3994      0.00000
    400       5.5456      0.00000
    401       5.6709      0.00000
    402       5.7349      0.00000
    403       5.7828      0.00000
    404       5.8773      0.00000
    405       5.8962      0.00000
    406       5.9230      0.00000
    407       5.9856      0.00000
    408       6.0300      0.00000
    409       6.0567      0.00000
    410       6.0884      0.00000
    411       6.1054      0.00000
    412       6.1707      0.00000
    413       6.1834      0.00000
    414       6.2580      0.00000
    415       6.2777      0.00000
    416       6.2942      0.00000
    417       6.3399      0.00000
    418       6.4603      0.00000
    419       6.4804      0.00000
    420       6.5260      0.00000
    421       6.5701      0.00000
    422       6.6161      0.00000
    423       6.6360      0.00000
    424       6.6845      0.00000
    425       6.7357      0.00000
    426       6.7968      0.00000
    427       6.8038      0.00000
    428       6.8830      0.00000
    429       6.9574      0.00000
    430       6.9899      0.00000
    431       7.0018      0.00000
    432       7.0470      0.00000
    433       7.0644      0.00000
    434       7.1306      0.00000
    435       7.1421      0.00000
    436       7.1878      0.00000
    437       7.2347      0.00000
    438       7.2546      0.00000
    439       7.2714      0.00000
    440       7.3312      0.00000
    441       7.3778      0.00000
    442       7.4010      0.00000
    443       7.4408      0.00000
    444       7.4711      0.00000
    445       7.4998      0.00000
    446       7.5172      0.00000
    447       7.5437      0.00000
    448       7.5569      0.00000
    449       7.5821      0.00000
    450       7.6341      0.00000
    451       7.6620      0.00000
    452       7.7138      0.00000
    453       7.7242      0.00000
    454       7.7465      0.00000
    455       7.7838      0.00000
    456       7.8074      0.00000
    457       7.8406      0.00000
    458       7.8664      0.00000
    459       7.8869      0.00000
    460       7.9141      0.00000
    461       7.9504      0.00000
    462       7.9971      0.00000
    463       8.0195      0.00000
    464       8.0528      0.00000
    465       8.0844      0.00000
    466       8.1276      0.00000
    467       8.1442      0.00000
    468       8.2145      0.00000
    469       8.2455      0.00000
    470       8.2487      0.00000
    471       8.2659      0.00000
    472       8.3035      0.00000
    473       8.3490      0.00000
    474       8.3586      0.00000
    475       8.4065      0.00000
    476       8.4355      0.00000
    477       8.4707      0.00000
    478       8.5150      0.00000
    479       8.5189      0.00000
    480       8.5542      0.00000
    481       8.5889      0.00000
    482       8.6104      0.00000
    483       8.6137      0.00000
    484       8.6809      0.00000
    485       8.7280      0.00000
    486       8.7392      0.00000
    487       8.7536      0.00000
    488       8.7955      0.00000
    489       8.8020      0.00000
    490       8.8661      0.00000
    491       8.8709      0.00000
    492       8.9164      0.00000
    493       8.9758      0.00000
    494       9.0348      0.00000
    495       9.0895      0.00000
    496       9.0942      0.00000
    497       9.1279      0.00000
    498       9.1438      0.00000
    499       9.1601      0.00000
    500       9.2098      0.00000
    501       9.2349      0.00000
    502       9.2487      0.00000
    503       9.3183      0.00000
    504       9.3326      0.00000
    505       9.3779      0.00000
    506       9.4006      0.00000
    507       9.4428      0.00000
    508       9.4743      0.00000
    509       9.5241      0.00000
    510       9.5461      0.00000
    511       9.5742      0.00000
    512       9.6187      0.00000
    513       9.6844      0.00000
    514       9.7076      0.00000
    515       9.7122      0.00000
    516       9.7560      0.00000
    517       9.8214      0.00000
    518       9.8541      0.00000
    519       9.8662      0.00000
    520       9.8847      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
-79.931  16.350 -16.505  -0.038   0.011   0.092  -0.034   0.010
 16.350   3.734  -6.545   0.007  -0.002  -0.010   0.006  -0.003
-16.505  -6.545  15.600  -0.003   0.005   0.025   0.001   0.001
 -0.038   0.007  -0.003 -74.275   0.000   0.004 -64.731   0.002
  0.011  -0.002   0.005   0.000 -74.285   0.004   0.002 -64.760
  0.092  -0.010   0.025   0.004   0.004 -74.252  -0.004   0.003
 -0.034   0.006   0.001 -64.731   0.002  -0.004 -56.468   0.003
  0.010  -0.003   0.001   0.002 -64.760   0.003   0.003 -56.509
  0.080  -0.009   0.012  -0.004   0.003 -64.729  -0.010   0.002
 -0.025  -0.001   0.000   7.858  -0.014   0.073   4.373  -0.016
  0.012  -0.000  -0.015  -0.014   8.034   0.006  -0.016   4.573
  0.040  -0.019  -0.002   0.073   0.006   8.015   0.081   0.007
 -0.004  -0.036   0.026   0.064  -0.003  -0.038   0.055  -0.003
  0.002   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.020  -0.029   0.017   0.019   0.010  -0.038   0.016   0.008
  0.003  -0.003   0.003  -0.003   0.063   0.010  -0.003   0.054
  0.003  -0.039   0.025   0.031  -0.001   0.066   0.027  -0.001
 -0.071   0.015   0.132  -0.042   0.000   0.026  -0.038   0.000
  0.015  -0.002  -0.031  -0.006   0.026   0.000  -0.007   0.023
 -0.050   0.010   0.121  -0.016  -0.011   0.024  -0.014  -0.011
 -0.007   0.002   0.008   0.000  -0.046  -0.008   0.000  -0.041
 -0.084   0.016   0.148  -0.027  -0.001  -0.045  -0.024  -0.001
  0.131   0.055  -0.053   0.023   0.003  -0.011   0.017   0.003
 -0.027  -0.013   0.011   0.004  -0.010   0.003   0.003  -0.008
  0.105   0.051  -0.048   0.008   0.012  -0.011   0.008   0.012
  0.011   0.003  -0.003   0.003   0.029   0.008   0.003   0.022
  0.146   0.060  -0.055   0.014   0.002   0.025   0.013   0.002
 -0.003   0.000   0.008  -0.028  -0.001  -0.019  -0.020  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.035   0.003   0.010  -0.025   0.002
 -0.002  -0.000   0.005  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017  -0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.034   0.001  -0.027   0.024   0.001
  0.004   0.002   0.002   0.032   0.003   0.017   0.040   0.002
  0.005   0.003  -0.001   0.004   0.015  -0.004   0.004   0.021
  0.002   0.003   0.005   0.052  -0.002  -0.016   0.058  -0.004
  0.003   0.003   0.000   0.008   0.026  -0.002   0.009   0.032
  0.004   0.003  -0.001  -0.016  -0.001   0.021  -0.017  -0.001
  0.003   0.002  -0.000   0.010   0.012  -0.002   0.011   0.019
  0.000  -0.001  -0.005  -0.047  -0.002   0.027  -0.053  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.932  16.345 -16.501  -0.038   0.012   0.093  -0.033   0.011
 16.345   3.734  -6.547   0.006  -0.002  -0.011   0.006  -0.003
-16.501  -6.547  15.594  -0.002   0.005   0.027   0.001   0.001
 -0.038   0.006  -0.002 -74.250   0.002   0.001 -64.710   0.003
  0.012  -0.002   0.005   0.002 -74.279   0.005   0.003 -64.756
  0.093  -0.011   0.027   0.001   0.005 -74.232  -0.007   0.003
 -0.033   0.006   0.001 -64.710   0.003  -0.007 -56.450   0.004
  0.011  -0.003   0.001   0.003 -64.756   0.003   0.004 -56.504
  0.081  -0.009   0.013  -0.007   0.003 -64.712  -0.012   0.003
 -0.024  -0.000  -0.000   7.872  -0.014   0.073   4.385  -0.016
  0.012  -0.000  -0.015  -0.014   8.041   0.007  -0.016   4.579
  0.042  -0.018  -0.002   0.073   0.007   8.029   0.080   0.007
 -0.008  -0.036   0.026   0.065  -0.003  -0.036   0.056  -0.003
  0.004   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.031  -0.027   0.016   0.019   0.010  -0.039   0.016   0.008
  0.004  -0.003   0.003  -0.003   0.064   0.010  -0.003   0.055
  0.000  -0.039   0.025   0.033  -0.001   0.066   0.028  -0.001
 -0.069   0.015   0.132  -0.043   0.000   0.024  -0.039   0.000
  0.013  -0.002  -0.031  -0.006   0.025   0.000  -0.007   0.023
 -0.041   0.010   0.125  -0.016  -0.011   0.025  -0.014  -0.011
 -0.008   0.002   0.007   0.000  -0.046  -0.008   0.000  -0.042
 -0.082   0.016   0.148  -0.028  -0.001  -0.046  -0.025  -0.001
  0.130   0.055  -0.056   0.024   0.003  -0.007   0.019   0.003
 -0.026  -0.013   0.012   0.004  -0.010   0.003   0.003  -0.007
  0.098   0.051  -0.052   0.008   0.012  -0.012   0.008   0.012
  0.012   0.003  -0.003   0.003   0.030   0.008   0.003   0.023
  0.145   0.060  -0.058   0.016   0.002   0.027   0.014   0.002
 -0.003   0.000   0.009  -0.027  -0.001  -0.017  -0.019  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.002  -0.037   0.003   0.011  -0.026   0.002
 -0.002  -0.000   0.005  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.011  -0.001  -0.015   0.008  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017   0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.037   0.001  -0.028   0.027   0.001
  0.003   0.003   0.001   0.029   0.002   0.008   0.037   0.002
  0.005   0.003  -0.001   0.005   0.014  -0.006   0.005   0.020
  0.002   0.003   0.005   0.060  -0.002  -0.018   0.064  -0.004
  0.003   0.003   0.000   0.009   0.027  -0.002   0.010   0.034
  0.004   0.002  -0.001  -0.018  -0.002   0.025  -0.019  -0.001
  0.003   0.002  -0.000   0.010   0.011  -0.003   0.010   0.019
  0.000  -0.001  -0.005  -0.062  -0.003   0.033  -0.066  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.000   0.001   0.000
  0.002   0.914   0.002   0.113  -0.081  -0.127  -0.120   0.087   0.137   0.003  -0.002  -0.003   0.310  -0.067   0.278   0.020
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.113   0.000   3.870   0.129  -0.613  -2.021  -0.138   0.655   0.048   0.003  -0.015   0.065   0.025  -0.011  -0.012
  0.000  -0.081  -0.000   0.129   2.219  -0.029  -0.138  -0.251   0.030   0.003   0.008  -0.001  -0.023  -0.038  -0.033   0.013
  0.001  -0.127  -0.002  -0.613  -0.029   2.489   0.655   0.030  -0.541  -0.015  -0.001   0.014   0.014  -0.041   0.011  -0.010
  0.001  -0.120  -0.000  -2.021  -0.138   0.655   2.187   0.148  -0.699  -0.052  -0.003   0.016  -0.072  -0.027   0.011   0.013
 -0.000   0.087   0.000  -0.138  -0.251   0.030   0.148   0.290  -0.032  -0.003  -0.008   0.001   0.025   0.042   0.036  -0.014
 -0.001   0.137   0.001   0.655   0.030  -0.541  -0.699  -0.032   0.602   0.016   0.001  -0.014  -0.014   0.045  -0.011   0.011
 -0.000   0.003   0.000   0.048   0.003  -0.015  -0.052  -0.003   0.016   0.001   0.000  -0.000   0.002   0.001   0.000  -0.000
 -0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.002   0.310  -0.001   0.065  -0.023   0.014  -0.072   0.025  -0.014   0.002  -0.001  -0.000   1.942   0.016  -0.071  -0.002
 -0.000  -0.067   0.000   0.025  -0.038  -0.041  -0.027   0.042   0.045   0.001  -0.002  -0.001   0.016   2.019   0.016  -0.006
  0.001   0.278  -0.001  -0.011  -0.033   0.011   0.011   0.036  -0.011   0.000  -0.001   0.000  -0.071   0.016   1.948  -0.006
  0.000   0.020  -0.000  -0.012   0.013  -0.010   0.013  -0.014   0.011  -0.000   0.000  -0.000  -0.002  -0.006  -0.006   2.011
  0.001   0.330  -0.001  -0.038  -0.010   0.122   0.041   0.011  -0.132  -0.001  -0.000   0.004  -0.076   0.019  -0.072  -0.004
  0.001  -0.073  -0.000  -0.059   0.003   0.031   0.065  -0.003  -0.033  -0.001   0.000   0.001  -0.005  -0.003   0.014   0.000
 -0.000   0.016   0.000  -0.019   0.003   0.005   0.021  -0.003  -0.006  -0.001   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.064  -0.000  -0.013   0.003   0.021   0.014  -0.003  -0.023  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000   0.000  -0.008  -0.004  -0.000   0.009   0.004   0.000  -0.000  -0.000   0.000   0.006   0.002  -0.016
  0.001  -0.082  -0.000   0.014   0.005  -0.008  -0.015  -0.006   0.009   0.000   0.000  -0.000   0.015  -0.004   0.014   0.001
  0.000  -0.010  -0.000  -0.009   0.000   0.004   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.002   0.000  -0.003   0.000   0.001   0.003  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.002   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -0.000   0.002   0.001  -0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.010  -0.000   0.052   0.003   0.006  -0.046  -0.004   0.002   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001
  0.000   0.001   0.000   0.009   0.018  -0.007  -0.009  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.001   0.004
  0.000   0.007   0.000   0.083  -0.000  -0.028  -0.079  -0.001   0.028   0.002   0.000  -0.001  -0.003   0.003   0.001   0.001
  0.000  -0.003  -0.000   0.015   0.022  -0.004  -0.015  -0.017   0.004   0.000   0.000  -0.000  -0.001  -0.002   0.003  -0.000
  0.000  -0.007  -0.000  -0.030   0.000   0.022   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.002   0.000   0.004   0.003
  0.000  -0.004  -0.000   0.016   0.020  -0.004  -0.015  -0.015   0.004   0.000   0.000  -0.000   0.000  -0.002   0.001   0.001
 -0.000  -0.018  -0.000  -0.094  -0.005   0.051   0.090   0.005  -0.045  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.003  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -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  -0.000  -0.003  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -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  -0.008  -0.000   0.006   0.006   0.000  -0.003  -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  -0.000   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  -0.004  -0.000   0.002   0.001   0.002  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.002   0.000   0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
  0.000   0.002   0.000   0.001   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.006   0.000  -0.000   0.001
 -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.007  -0.000   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001   0.000   0.004   0.001   0.006  -0.004  -0.001  -0.007   0.000   0.000   0.000   0.009  -0.000   0.002   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.000   0.004  -0.002  -0.001  -0.004   0.000   0.000   0.000   0.006  -0.000   0.001   0.001
  0.000  -0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -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  -0.000   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
 -0.000  -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  -0.000   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  -0.000  -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   0.000   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   0.000   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   0.000  -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   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -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
  0.000  -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   0.000  -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  -0.000  -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   0.000
 -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  -0.000  -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  -0.000  -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  -0.000   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   0.000  -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  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.3173: real time      0.3181
    STRESS:  cpu time      2.9180: real time      2.9249
    FORCOR:  cpu time      0.4296: real time      0.4415
    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  1021.88465  1021.88465  1021.88465
  Ewald    1918.64995  -835.24954 -7157.41778  -887.47071   968.14455  -699.86741
  Hartree 24775.15574 22097.73463 16823.97373  -766.16506   813.81755  -817.33212
  E(xc)   -4578.29051 -4578.63691 -4577.31007    -0.39637     0.17053    -0.35439
  Local  -42114.52286-36655.18539-25090.98490  1645.43659 -1776.26919  1520.62518
  n-local   446.78628   437.55433   426.74811     8.57815    -3.16305     2.90448
  augment  3754.91302  3748.08280  3757.34181     1.34976    -0.72282    -0.94264
  Kinetic 14775.82063 14763.90157 14796.04004    -1.33377    -1.90257    -4.96451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.39689     0.08615     0.27559    -0.00141     0.07501     0.06859
  in kB       0.28388     0.06162     0.19711    -0.00101     0.05365     0.04906
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2240.02
      direct lattice vectors                 reciprocal lattice vectors
    13.788950341  0.129265725  0.176869066     0.072142153  0.041707943 -0.000881871
    -6.774046921 11.714921234 -0.100995445    -0.000798073  0.084901195  0.000168332
     0.183440971 -0.025625844 13.794559001    -0.000930825  0.000086831  0.072504890

  length of vectors
    13.790690475 13.532822739 13.795802452     0.083335589  0.084905113  0.072510916


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.728E+02 0.863E+03   -.143E+03 -.783E+02 -.861E+03   -.165E+01 0.541E+01 -.140E+01
   0.323E+02 0.389E+03 0.163E+03   -.357E+02 -.390E+03 -.160E+03   0.336E+01 0.681E+00 -.226E+01
   -.618E+02 -.280E+03 -.144E+03   0.614E+02 0.291E+03 0.145E+03   0.346E+00 -.106E+02 -.117E+01
   -.838E+03 -.506E+03 0.109E+03   0.846E+03 0.512E+03 -.109E+03   -.787E+01 -.592E+01 -.294E+00
   0.182E+03 0.227E+03 -.231E+03   -.181E+03 -.228E+03 0.228E+03   -.939E+00 0.874E+00 0.302E+01
   0.564E+01 -.355E+03 -.297E+03   -.864E+01 0.354E+03 0.299E+03   0.300E+01 0.897E+00 -.224E+01
   -.270E+03 -.111E+03 0.263E+03   0.272E+03 0.113E+03 -.264E+03   -.188E+01 -.208E+01 0.817E+00
   0.436E+01 0.317E+03 0.346E+03   -.144E+02 -.310E+03 -.338E+03   0.100E+02 -.661E+01 -.810E+01
   0.249E+02 0.317E+03 0.199E+03   -.240E+02 -.315E+03 -.199E+03   -.851E+00 -.208E+01 -.612E+00
   -.121E+03 -.213E+03 0.205E+03   0.120E+03 0.207E+03 -.208E+03   0.395E+00 0.642E+01 0.276E+01
   0.675E+02 0.315E+03 0.924E+02   -.551E+02 -.318E+03 -.949E+02   -.124E+02 0.248E+01 0.244E+01
   -.224E+03 -.753E+02 -.216E+03   0.231E+03 0.689E+02 0.213E+03   -.703E+01 0.641E+01 0.272E+01
   0.168E+02 -.265E+03 -.118E+03   -.213E+02 0.262E+03 0.118E+03   0.447E+01 0.303E+01 0.132E+00
   0.229E+03 -.186E+02 0.287E+03   -.228E+03 0.235E+02 -.278E+03   -.516E+00 -.490E+01 -.827E+01
   -.257E+03 -.135E+03 0.214E+03   0.256E+03 0.136E+03 -.221E+03   0.134E+01 -.723E+00 0.655E+01
   -.317E+01 0.204E+03 0.325E+03   0.679E+01 -.210E+03 -.327E+03   -.363E+01 0.522E+01 0.187E+01
   -.285E+03 0.124E+03 -.240E+03   0.284E+03 -.128E+03 0.243E+03   0.907E+00 0.354E+01 -.343E+01
   -.217E+03 0.714E+02 -.256E+03   0.217E+03 -.745E+02 0.250E+03   0.864E+00 0.312E+01 0.650E+01
   0.401E+03 -.243E+03 0.250E+03   -.403E+03 0.249E+03 -.236E+03   0.144E+01 -.550E+01 -.138E+02
   0.300E+03 -.963E+02 0.157E+03   -.291E+03 0.945E+02 -.165E+03   -.893E+01 0.179E+01 0.831E+01
   -.396E+01 -.325E+03 -.367E+03   -.732E+01 0.325E+03 0.369E+03   0.113E+02 -.264E+00 -.191E+01
   0.227E+03 0.181E+03 -.232E+03   -.229E+03 -.173E+03 0.237E+03   0.145E+01 -.771E+01 -.550E+01
   0.892E+02 -.288E+03 -.362E+03   -.882E+02 0.283E+03 0.349E+03   -.948E+00 0.449E+01 0.128E+02
   0.112E+03 0.710E+02 -.132E+03   -.113E+03 -.699E+02 0.137E+03   0.188E+01 -.109E+01 -.528E+01
   0.124E+03 0.715E+02 -.980E+02   -.120E+03 -.739E+02 0.948E+02   -.405E+01 0.243E+01 0.340E+01
   -.455E+02 -.654E+02 -.114E+03   0.503E+02 0.672E+02 0.110E+03   -.509E+01 -.197E+01 0.412E+01
   0.147E+03 -.126E+03 0.903E+02   -.150E+03 0.127E+03 -.859E+02   0.401E+01 -.180E+01 -.462E+01
   0.772E+02 -.757E+02 0.130E+03   -.782E+02 0.762E+02 -.135E+03   0.107E+01 -.516E+00 0.590E+01
   -.646E+02 0.119E+03 -.125E+03   0.633E+02 -.120E+03 0.131E+03   0.131E+01 0.723E+00 -.558E+01
   -.527E+02 0.131E+03 -.125E+03   0.497E+02 -.129E+03 0.120E+03   0.314E+01 -.147E+01 0.485E+01
   -.777E+02 0.750E+02 -.940E+02   0.768E+02 -.760E+02 0.929E+02   0.102E+01 0.101E+01 0.118E+01
   -.196E+02 0.195E+03 0.715E+02   0.209E+02 -.188E+03 -.688E+02   -.130E+01 -.696E+01 -.288E+01
   -.126E+03 -.184E+03 0.417E+02   0.126E+03 0.189E+03 -.386E+02   0.202E+00 -.509E+01 -.331E+01
   -.132E+03 -.548E+02 0.835E+02   0.133E+03 0.520E+02 -.832E+02   -.931E+00 0.293E+01 -.237E+00
   0.125E+03 -.175E+02 -.939E+02   -.119E+03 0.123E+02 0.928E+02   -.610E+01 0.537E+01 0.118E+01
   0.577E+02 -.907E+02 0.860E+02   -.563E+02 0.899E+02 -.919E+02   -.145E+01 0.815E+00 0.620E+01
   0.738E+02 0.905E+02 -.444E+02   -.719E+02 -.859E+02 0.463E+02   -.204E+01 -.482E+01 -.204E+01
   -.150E+03 0.212E+03 -.132E+03   0.190E+03 -.210E+03 0.134E+03   -.398E+02 -.209E+01 -.179E+01
   -.175E+03 0.198E+03 -.161E+03   0.192E+03 -.216E+03 0.157E+03   -.172E+02 0.173E+02 0.343E+01
   0.403E+02 -.119E+03 -.360E+03   -.202E+02 0.132E+03 0.384E+03   -.202E+02 -.137E+02 -.241E+02
   0.369E+02 -.182E+03 0.359E+03   -.228E+02 0.186E+03 -.387E+03   -.142E+02 -.355E+01 0.286E+02
   -.195E+03 0.167E+03 0.247E+03   0.218E+03 -.138E+03 -.263E+03   -.237E+02 -.286E+02 0.160E+02
   0.802E+02 -.164E+03 -.308E+03   -.595E+02 0.186E+03 0.328E+03   -.208E+02 -.216E+02 -.196E+02
   -.749E+02 -.110E+03 0.249E+03   0.950E+02 0.890E+02 -.267E+03   -.201E+02 0.209E+02 0.180E+02
   0.557E+02 -.207E+03 -.214E+03   -.265E+02 0.228E+03 0.221E+03   -.293E+02 -.210E+02 -.724E+01
   0.264E+03 -.230E+03 0.284E+03   -.285E+03 0.246E+03 -.293E+03   0.204E+02 -.164E+02 0.885E+01
   0.141E+03 -.171E+03 0.512E+02   -.152E+03 0.191E+03 -.424E+02   0.113E+02 -.198E+02 -.885E+01
   -.185E+03 -.947E+01 -.375E+03   0.190E+03 -.614E+01 0.401E+03   -.491E+01 0.157E+02 -.264E+02
   -.828E+02 -.128E+03 0.348E+03   0.104E+03 0.115E+03 -.371E+03   -.208E+02 0.131E+02 0.232E+02
   0.101E+03 0.155E+03 -.368E+03   -.127E+03 -.145E+03 0.389E+03   0.254E+02 -.974E+01 -.217E+02
   0.379E+02 -.213E+03 0.242E+03   -.600E+02 0.205E+03 -.259E+03   0.221E+02 0.767E+01 0.168E+02
   0.145E+03 0.160E+03 -.423E+03   -.167E+03 -.151E+03 0.452E+03   0.228E+02 -.868E+01 -.290E+02
   -.939E+02 0.503E+02 0.140E+03   0.737E+02 -.555E+02 -.143E+03   0.203E+02 0.521E+01 0.314E+01
   0.815E+02 0.114E+03 -.325E+03   -.952E+02 -.996E+02 0.351E+03   0.137E+02 -.147E+02 -.259E+02
   0.970E+02 0.147E+03 0.463E+03   -.102E+03 -.153E+03 -.489E+03   0.462E+01 0.652E+01 0.262E+02
   -.142E+03 -.969E+02 -.194E+03   0.140E+03 0.968E+02 0.214E+03   0.254E+01 0.996E-01 -.202E+02
   -.903E+01 -.213E+03 -.814E+02   0.160E+01 0.218E+03 0.882E+02   0.745E+01 -.509E+01 -.688E+01
   0.312E+03 0.121E+03 0.157E+03   -.332E+03 -.150E+03 -.166E+03   0.197E+02 0.296E+02 0.843E+01
   0.268E+02 0.507E+03 -.982E+02   -.158E+02 -.536E+03 0.116E+03   -.111E+02 0.289E+02 -.177E+02
   -.129E+03 0.578E+02 0.376E+02   0.103E+03 -.608E+02 -.324E+02   0.261E+02 0.307E+01 -.527E+01
   0.317E+03 0.450E+01 0.111E+03   -.334E+03 -.299E+02 -.110E+03   0.168E+02 0.255E+02 -.171E+01
   -.409E+02 0.410E+03 -.111E+03   0.624E+02 -.433E+03 0.134E+03   -.216E+02 0.234E+02 -.226E+02
   0.345E+03 -.165E+03 -.123E+03   -.369E+03 0.154E+03 0.151E+03   0.234E+02 0.107E+02 -.285E+02
   -.141E+03 0.359E+03 0.607E+02   0.169E+03 -.376E+03 -.573E+02   -.287E+02 0.173E+02 -.343E+01
   0.117E+03 -.397E+03 0.363E+02   -.141E+03 0.411E+03 -.570E+02   0.246E+02 -.143E+02 0.208E+02
   -.394E+03 0.641E+02 -.381E+02   0.419E+03 -.500E+02 0.270E+02   -.256E+02 -.142E+02 0.111E+02
   0.203E+03 -.328E+03 -.410E+02   -.239E+03 0.340E+03 0.404E+02   0.362E+02 -.126E+02 0.624E+00
   0.908E+02 -.373E+03 0.986E+01   -.118E+03 0.390E+03 -.240E+02   0.275E+02 -.170E+02 0.141E+02
   -.366E+03 -.282E+03 -.219E+03   0.382E+03 0.299E+03 0.236E+03   -.168E+02 -.168E+02 -.164E+02
   -.273E+03 -.105E+03 -.133E+03   0.288E+03 0.134E+03 0.129E+03   -.147E+02 -.293E+02 0.423E+01
   0.316E+03 0.307E+03 -.447E+01   -.325E+03 -.334E+03 -.725E+01   0.929E+01 0.280E+02 0.118E+02
   0.860E+02 0.257E+03 0.854E+02   -.862E+02 -.265E+03 -.920E+02   0.215E+00 0.897E+01 0.666E+01
   0.285E+02 0.168E+03 0.174E+03   -.487E+02 -.157E+03 -.173E+03   0.203E+02 -.116E+02 -.143E+01
   -.106E+03 -.259E+03 -.225E+03   0.116E+03 0.268E+03 0.234E+03   -.101E+02 -.941E+01 -.842E+01
   -.486E+02 -.315E+03 -.470E+03   0.484E+02 0.328E+03 0.493E+03   0.215E+00 -.134E+02 -.228E+02
   0.206E+03 0.183E+03 -.359E+03   -.235E+03 -.169E+03 0.384E+03   0.286E+02 -.134E+02 -.246E+02
   -.132E+03 0.378E+03 0.355E+03   0.122E+03 -.398E+03 -.383E+03   0.102E+02 0.203E+02 0.283E+02
   -.196E+03 -.226E+03 0.324E+03   0.201E+03 0.212E+03 -.353E+03   -.462E+01 0.144E+02 0.294E+02
   0.136E+03 0.296E+03 -.363E+03   -.152E+03 -.302E+03 0.392E+03   0.166E+02 0.612E+01 -.289E+02
   0.599E+02 0.435E+03 0.275E+03   -.611E+02 -.456E+03 -.288E+03   0.117E+01 0.214E+02 0.127E+02
   0.162E+03 0.864E+02 -.273E+03   -.179E+03 -.952E+02 0.307E+03   0.171E+02 0.882E+01 -.335E+02
   -.159E+03 -.137E+03 0.347E+03   0.178E+03 0.118E+03 -.373E+03   -.182E+02 0.195E+02 0.258E+02
   -.317E+03 -.680E+02 0.472E+03   0.334E+03 0.675E+02 -.497E+03   -.169E+02 0.457E+00 0.246E+02
   0.542E+01 -.128E+03 -.395E+03   0.188E+02 0.134E+03 0.423E+03   -.242E+02 -.621E+01 -.282E+02
   0.801E+02 0.219E+03 0.498E+03   -.860E+02 -.229E+03 -.524E+03   0.589E+01 0.947E+01 0.255E+02
   0.272E+03 -.994E+02 0.295E+03   -.264E+03 0.120E+03 -.311E+03   -.881E+01 -.212E+02 0.166E+02
   -.197E+03 0.648E+02 -.140E+03   0.190E+03 -.856E+02 0.125E+03   0.670E+01 0.210E+02 0.150E+02
   0.244E+03 -.683E+02 0.342E+03   -.244E+03 0.967E+02 -.361E+03   0.487E+00 -.285E+02 0.190E+02
   0.733E+02 0.245E+02 0.308E+03   -.560E+02 -.476E+01 -.323E+03   -.173E+02 -.198E+02 0.153E+02
   -.138E+03 -.296E+02 -.354E+03   0.130E+03 0.998E+01 0.381E+03   0.790E+01 0.197E+02 -.274E+02
   -.241E+03 0.992E+02 -.281E+03   0.242E+03 -.128E+03 0.291E+03   -.184E+01 0.285E+02 -.974E+01
   0.334E+03 -.344E+03 0.145E+03   -.355E+03 0.360E+03 -.154E+03   0.207E+02 -.162E+02 0.930E+01
   0.123E+03 -.481E+03 0.228E+02   -.122E+03 0.503E+03 -.252E+02   -.109E+01 -.218E+02 0.247E+01
   0.497E+02 0.142E+03 -.231E+03   -.419E+02 -.133E+03 0.226E+03   -.787E+01 -.867E+01 0.527E+01
   -.264E+03 0.489E+01 -.173E+03   0.275E+03 0.471E+01 0.174E+03   -.117E+02 -.965E+01 -.195E+00
   0.157E+03 0.193E+03 -.524E+02   -.165E+03 -.193E+03 0.256E+02   0.789E+01 0.223E+00 0.269E+02
   0.264E+03 0.183E+03 -.894E+02   -.282E+03 -.196E+03 0.680E+02   0.183E+02 0.129E+02 0.215E+02
   -.207E+03 -.372E+02 -.620E+02   0.209E+03 0.409E+02 0.361E+02   -.222E+01 -.370E+01 0.259E+02
   -.330E+03 -.523E+02 -.888E+01   0.350E+03 0.698E+02 -.171E+02   -.201E+02 -.176E+02 0.261E+02
   0.112E+03 -.190E+03 -.505E+02   -.120E+03 0.199E+03 0.229E+02   0.726E+01 -.822E+01 0.277E+02
   0.354E+03 0.361E+02 -.468E+01   -.368E+03 -.478E+02 0.332E+02   0.146E+02 0.118E+02 -.286E+02
   -.123E+03 0.343E+03 0.118E+02   0.126E+03 -.360E+03 0.131E+02   -.311E+01 0.172E+02 -.250E+02
   0.139E+03 -.712E+01 0.205E+03   -.136E+03 0.716E+01 -.201E+03   -.340E+01 -.440E-01 -.375E+01
   0.273E+03 0.423E+02 0.104E+02   -.298E+03 -.565E+02 -.131E+02   0.251E+02 0.142E+02 0.265E+01
   -.254E+03 0.272E+03 -.907E+02   0.266E+03 -.284E+03 0.985E+02   -.119E+02 0.120E+02 -.782E+01
   -.122E+03 0.516E+03 -.143E+02   0.125E+03 -.545E+03 0.195E+02   -.349E+01 0.290E+02 -.527E+01
   -.131E+03 -.270E+03 -.157E+02   0.134E+03 0.273E+03 0.440E+02   -.369E+01 -.271E+01 -.283E+02
   -.271E+03 -.244E+03 0.112E+03   0.292E+03 0.256E+03 -.913E+02   -.205E+02 -.118E+02 -.204E+02
   0.615E+02 -.928E+01 -.940E+02   -.714E+02 -.160E+01 0.967E+02   0.990E+01 0.109E+02 -.277E+01
 -----------------------------------------------------------------------------------------------
   -.164E+02 -.346E+02 0.104E+02   0.000E+00 -.410E-12 -.568E-13   0.165E+02 0.343E+02 -.107E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96687      7.97179      6.97428        -0.003235     -0.019092      0.005162
     -1.38743      5.09673      7.49146        -0.002861     -0.001726     -0.000141
     -1.49190      2.74709      1.37523        -0.002591     -0.002600      0.005117
      4.32621      8.80700      8.01775         0.012419     -0.003293      0.001579
      3.96207      3.84651      6.08908        -0.001989     -0.011527      0.001538
     -1.23891     10.35617     10.65975        -0.009680      0.001882     -0.008238
      8.51292      6.64112      3.17389        -0.001205     -0.001977      0.000081
      8.47366      1.46891      3.15936         0.013198     -0.002799      0.014630
      8.60676      9.02978     12.54150        -0.004653      0.003421     -0.012148
     -3.88661     11.49563     12.19837        -0.003586      0.002387      0.001642
      5.59936      8.77624     12.58093        -0.006226     -0.006614     -0.004015
     -5.22164      9.17504      1.74261         0.006528      0.007523      0.002168
      1.71472      2.82996      1.53402         0.002062      0.003044     -0.000213
     -1.23508      2.58738     12.18898        -0.001436     -0.004639     -0.009829
     10.01037      4.14942      3.36218        -0.002484     -0.007352     -0.000114
      5.50903      1.46789      2.74602        -0.006393      0.001958      0.010268
      1.75022      5.13416     10.48994        -0.011551     -0.008685      0.000090
      8.52962      1.30456      6.05021         0.014687     -0.010913      0.000174
     -1.23192     10.38948      7.56579         0.021316     -0.011551      0.007749
      5.56561      6.75728      3.22116        -0.005219     -0.005528     -0.002603
      1.72298     10.47608     10.99324        -0.003671     -0.004530      0.014607
     -2.73077      7.74961     10.59376        -0.017163      0.003160     -0.012093
      8.48432      6.40635      6.36033         0.003517      0.005396     -0.006499
     -1.26916      5.12244     10.62668        -0.009978      0.002386     -0.006782
      5.51503      1.35319      5.99700         0.008696     -0.007646      0.012289
      5.46862      6.42272      6.46478        -0.018631     -0.004663     -0.016729
     -2.87967      7.66479      7.41276         0.000854      0.007186     -0.004758
      3.96595      4.16616      2.93389         0.021639      0.016606     -0.000415
      3.34608      7.87377     10.87291         0.014270     -0.005120      0.005464
     10.11246      3.97849      6.43566        -0.000534     -0.009247      0.003140
      3.03359      0.12509      1.71385         0.000687     -0.009840      0.011041
      1.50616      5.00113      7.32106        -0.002155     -0.003271     -0.006136
      1.86132     10.45163      7.75202         0.004273      0.041199     -0.057480
      2.01214      2.67515     12.23550         0.006106      0.005350     -0.011291
      5.39117      9.37270      1.88684        -0.017537     -0.009655      0.001001
      4.30190     11.60531     12.20896         0.010640     -0.013884      0.006046
     10.92540      0.26687      1.54342        -0.009078      0.004466      0.008935
     12.16868      1.11903      1.55615         0.011784      0.009513      0.007746
     -1.32553      8.73580     10.49372        -0.008484      0.004631     -0.009157
      0.14761      5.41615     11.11174         0.011832      0.008886      0.002849
     -1.88418      6.51922      6.87541         0.000871     -0.002038     -0.007039
      1.86783      6.39065      6.89587        -0.007427      0.008388     -0.017447
      6.88954      1.82966      6.44934        -0.004808      0.001709     -0.020433
      5.07340     10.34661     11.91492        -0.014973      0.014777      0.000521
      6.80406      9.83147      2.05563         0.028162      0.010788      0.011091
     -5.27156     10.49225     12.03675        -0.006609      0.000950     -0.011621
      8.72074      2.99438      3.52663         0.005081     -0.000537      0.008121
      4.88616      5.00132      6.80245        -0.000570     -0.001835     -0.000424
      4.86176      3.08378      2.36701         0.003274      0.007413      0.001439
      2.32857      8.86580     11.38755        -0.009357      0.017514      0.020354
      0.52866      9.81982      7.19862         0.008942     -0.014473      0.015731
      9.10958      4.92418      7.09297        -0.004666      0.005354     -0.003088
      0.48756      2.53771     12.14906         0.002599      0.000646     -0.008368
      2.30011      1.36581      2.25887        -0.002770      0.005702      0.003990
      7.04950      6.54589      2.45442         0.000113     -0.000674      0.002068
     11.36947      3.32923      2.72995         0.004214      0.000222     -0.003672
     -2.48624     10.92552     11.44281         0.000930     -0.000272      0.004601
     -1.69099      3.68915     10.89483         0.005229      0.012000     -0.002783
     11.39963      4.00557      7.35815        -0.009391      0.005073      0.001944
      4.51449      7.38622      7.22834        -0.002393     -0.012289      0.007853
     -1.60025     11.69779      6.44732         0.026158     -0.004761      0.002923
      4.45299      7.63028     11.86508        -0.007690     -0.000309     -0.002462
      4.91011      8.37430      2.91980         0.003145     -0.001751     -0.000058
      4.50567      0.21136      2.14191        -0.007071     -0.004695     -0.013911
     -4.16385      7.55717      6.60966         0.001876      0.002624     -0.016749
      2.47667      3.86539     11.37151         0.002828     -0.005649      0.003619
      2.51899      4.05127      2.52569        -0.023264      0.003520     -0.004741
      2.94332     11.62459     11.54788        -0.016791      0.011786      0.003281
      8.97865      8.17185      3.12922         0.004614     -0.000413     -0.001399
      8.90105      0.06884      7.23810        -0.021600     -0.053596      0.030455
      2.41038      3.97927      6.56342        -0.004578     -0.009321      0.003417
     -4.11146      8.18308     11.41580        -0.012507      0.004336     -0.005173
      9.71066      0.89784      2.14259         0.018644     -0.004463     -0.003730
      0.03904      3.01280      1.63493         0.004291      0.007007      0.002087
      0.13567     10.76706     11.42013         0.003736     -0.003298      0.008826
     -2.25986      6.11528     11.13830        -0.000072     -0.002473     -0.010151
      0.05339      4.66068      6.84413        -0.002235     -0.005532     -0.000582
      2.98466      9.44541      7.26759         0.005301     -0.002084      0.001280
      4.47819      2.39748      6.59744        -0.003064     -0.003066     -0.004976
      7.16510      8.35210     12.22276        -0.004650      0.006691     -0.008250
      4.43257     10.65465      2.20689         0.003031      0.001702      0.001169
      2.64544      1.42595     11.67964         0.005993      0.008350     -0.005139
      9.58388      5.60419      2.58597         0.001587     -0.004577      0.004160
      6.84152      6.57133      7.06825         0.011513     -0.004586      0.006934
      7.14281      1.22928      2.32590        -0.010408     -0.001040      0.002211
     -2.15663      8.97018      7.10787         0.006283      0.000951     -0.002573
      2.70205      6.57919     10.43895        -0.004728      0.004455     -0.003840
      4.44304      5.56217      2.62933        -0.005478     -0.014711      0.004633
     11.86271      1.13056     12.00753         0.009054      0.015835     -0.009337
     -4.37035     10.61861      2.24181         0.014179      0.009788     -0.001927
      9.65043      2.54256      6.50540         0.000988      0.003996      0.001735
     11.95642      3.21392     13.88164        -0.001619      0.000224     -0.004048
     -1.18379     10.96676      9.13576        -0.000857      0.004225      0.001476
     -1.17265      5.26903      9.06009         0.001744      0.007523      0.004496
      4.00749      8.49319      9.57024        -0.002616     -0.000420      0.012068
      5.34805      1.40422      4.50821        -0.003574     -0.007375     -0.013727
      4.99857      8.94409      0.49025         0.006469      0.007853      0.007729
      2.96756      0.11741      0.20796        -0.008081      0.000328     -0.007983
     10.54302      4.44523      5.07363        -0.001224     -0.001288      0.006848
      5.34390      6.67403      4.99668        -0.004305     -0.003847      0.009430
     -3.13881      7.40772      8.86583        -0.005879     -0.008123     -0.005078
      1.63023      4.68224      8.78945        -0.001432      0.002811      0.005533
      4.03368      4.01256      4.51216        -0.001221     -0.001825     -0.007327
      3.94018     11.55624     13.78227         0.007569      0.004033     -0.010006
     -4.98769      8.72071      0.12551        -0.004959      0.007594     -0.000417
      8.59843      0.58367      4.50272         0.003730      0.003654     -0.003762
      1.91275     10.49618      9.23740         0.005510      0.003453      0.065088
      2.43459      2.97881     13.67275         0.003868      0.005551      0.004170
      8.20952      6.21244      4.72392        -0.002828     -0.000351     -0.003736
 -----------------------------------------------------------------------------------
    total drift:                                0.142121     -0.268624     -0.229990


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75583144 eV

  energy  without entropy=    -1002.75583144  energy(sigma->0) =    -1002.75583144
 
 d Force = 0.2699521E-02[ 0.154E-03, 0.524E-02]  d Energy = 0.2545736E-02 0.154E-03
 d Force =-0.9260444E+00[-0.943E+00,-0.909E+00]  d Ewald  =-0.1010161E+01 0.841E-01


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


    POTLOK:  cpu time      2.6098: real time      2.6187


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


 stress matrix after NEB project (eV)
      0.39689     -0.00458      0.06859
     -0.00141      0.08615      0.07354
      0.06894      0.07501      0.27559
  FORCES: max atom, RMS     0.070849    0.017601
  FORCE total and by dimension    0.183755    0.065088
  Stress total and by dimension    0.511283    0.396894


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44845.65 KBytes
  max/ min on nodes  :       1651.66        955.93

    ORTHCH:  cpu time      0.1831: real time      0.1835
    POTLOK:  cpu time      2.5797: real time      2.5858
    EDDIAG:  cpu time      0.6708: real time      0.6724
     LOOP+:  cpu time    663.2207: real time    665.0154


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      3.6717: real time      3.6804
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6792: real time      3.6879

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) : 0.3993579E-02  (-0.8275518E-01)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722327 magnetization       0.0628555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63687.00455124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35205749
  PAW double counting   =     84697.28246723   -92131.55210666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.21212491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75183783 eV

  energy without entropy =    -1002.75183783  energy(sigma->0) =    -1002.75183783


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




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


    TRIAL :  cpu time      3.5893: real time      3.5978
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5901: real time      3.5993

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.4325192E-02  (-0.4325192E-02)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722327 magnetization       0.0628555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63687.00455124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35205749
  PAW double counting   =     84697.28246723   -92131.55210666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.21645011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75616302 eV

  energy without entropy =    -1002.75616302  energy(sigma->0) =    -1002.75616302


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




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


    TRIAL :  cpu time      4.1331: real time      4.1429
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      4.1341: real time      4.1442

 eigenvalue-minimisations  :  4130
 total energy-change (2. order) :-0.3363792E-03  (-0.3363789E-03)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722327 magnetization       0.0628555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63687.00455124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35205749
  PAW double counting   =     84697.28246723   -92131.55210666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.21678649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75649940 eV

  energy without entropy =    -1002.75649940  energy(sigma->0) =    -1002.75649940


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




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


    TRIAL :  cpu time      3.7995: real time      3.8085
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.8004: real time      3.8098

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.2764554E-04  (-0.2764531E-04)
 number of electron     771.0000016 magnetization       1.0000000
 augmentation part      164.0722327 magnetization       0.0628555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63687.00455124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35205749
  PAW double counting   =     84697.28246723   -92131.55210666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.21681413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75652704 eV

  energy without entropy =    -1002.75652704  energy(sigma->0) =    -1002.75652704


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




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


    TRIAL :  cpu time      4.1865: real time      4.1964
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      4.3330: real time      4.3435

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.5745591E-05  (-0.5745303E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0537874 magnetization       0.0626720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63687.00455124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35205749
  PAW double counting   =     84697.28246723   -92131.55210666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.21681988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75653279 eV

  energy without entropy =    -1002.75653279  energy(sigma->0) =    -1002.75653279


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      2.0642: real time      2.0690
    TRIAL :  cpu time      2.3281: real time      2.3339
    CORREC:  cpu time      3.5643: real time      3.5730
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      8.5557: real time      8.5769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2666772E-02  (-0.3457586E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0496112 magnetization       0.0626741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63700.92660194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14318678
  PAW double counting   =     84669.82351897   -92103.07827610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.09811401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75386602 eV

  energy without entropy =    -1002.75386602  energy(sigma->0) =    -1002.75386602


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      2.1357: real time      2.1407
    TRIAL :  cpu time      2.3178: real time      2.3235
    CORREC:  cpu time      3.6093: real time      3.6182
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      8.6594: real time      8.6804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3452006E-03  (-0.1303116E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0496185 magnetization       0.0626925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63699.84298455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.09463058
  PAW double counting   =     84669.38143236   -92102.23686714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.53284274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75421122 eV

  energy without entropy =    -1002.75421122  energy(sigma->0) =    -1002.75421122


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




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


    POTLOK:  cpu time      0.4443: real time      0.4454
    SETDIJ:  cpu time      2.1555: real time      2.1605
    TRIAL :  cpu time      2.3325: real time      2.3384
    CORREC:  cpu time      3.6677: real time      3.6766
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      8.7546: real time      8.7760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1996025E-03  (-0.6243220E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0502689 magnetization       0.0627041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63698.85025565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03285496
  PAW double counting   =     84670.92534303   -92103.88239659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.36237684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75441082 eV

  energy without entropy =    -1002.75441082  energy(sigma->0) =    -1002.75441082


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      2.1621: real time      2.1672
    TRIAL :  cpu time      2.3176: real time      2.3233
    CORREC:  cpu time      3.6028: real time      3.6115
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      8.6988: real time      8.7199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7301700E-04  (-0.8880632E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0484436 magnetization       0.0627268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63698.74963893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.01956430
  PAW double counting   =     84671.90049822   -92105.02330272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.28402498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75448384 eV

  energy without entropy =    -1002.75448384  energy(sigma->0) =    -1002.75448384


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      2.1462: real time      2.1513
    TRIAL :  cpu time      2.3183: real time      2.3241
    CORREC:  cpu time      3.6934: real time      3.7023
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.7760: real time      8.7977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282199E-03  (-0.4085900E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0465587 magnetization       0.0627327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63697.95340795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96866432
  PAW double counting   =     84673.36221348   -92106.52707584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.98742634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75461206 eV

  energy without entropy =    -1002.75461206  energy(sigma->0) =    -1002.75461206


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




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


    POTLOK:  cpu time      0.4481: real time      0.4492
    SETDIJ:  cpu time      2.1564: real time      2.1615
    TRIAL :  cpu time      2.3453: real time      2.3511
    CORREC:  cpu time      3.6243: real time      3.6332
    CHARGE:  cpu time      0.1539: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      8.7290: real time      8.7506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4820012E-04  (-0.8130840E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0447920 magnetization       0.0627600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63697.44199125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.94167378
  PAW double counting   =     84673.65399895   -92106.71861193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.57215007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75466026 eV

  energy without entropy =    -1002.75466026  energy(sigma->0) =    -1002.75466026


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5125: real time      0.5137
    SETDIJ:  cpu time      2.1437: real time      2.1488
    TRIAL :  cpu time      2.3550: real time      2.3608
    CORREC:  cpu time     14.4933: real time     14.5286
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time     19.6548: real time     19.7027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234273E-03  (-0.7817189E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0472049 magnetization       0.0627972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63696.59205785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88723778
  PAW double counting   =     84675.25792934   -92108.39377348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.29653975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75478368 eV

  energy without entropy =    -1002.75478368  energy(sigma->0) =    -1002.75478368


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




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


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      2.1532: real time      2.1583
    TRIAL :  cpu time      2.3586: real time      2.3645
    CORREC:  cpu time      3.6977: real time      3.7067
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      8.8214: real time      8.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121071E-04  (-0.1031554E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0448293 magnetization       0.0627976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63696.49174157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.86835559
  PAW double counting   =     84676.80343054   -92110.27680671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.04045302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75479489 eV

  energy without entropy =    -1002.75479489  energy(sigma->0) =    -1002.75479489


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




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


    POTLOK:  cpu time      0.5309: real time      0.5321
    SETDIJ:  cpu time      2.1578: real time      2.1629
    TRIAL :  cpu time      2.3359: real time      2.3417
    CORREC:  cpu time      3.1542: real time      3.1617
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      8.3252: real time      8.3454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1035768E-03  ( 0.4142277E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0451016 magnetization       0.0628046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.95047069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84576073
  PAW double counting   =     84676.42060416   -92109.66125004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.79196289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75489847 eV

  energy without entropy =    -1002.75489847  energy(sigma->0) =    -1002.75489847


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      2.0750: real time      2.0799
    TRIAL :  cpu time      2.3586: real time      2.3644
    CORREC:  cpu time      3.1348: real time      3.1422
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      8.1633: real time      8.1832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2177490E-04  ( 0.1980440E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0455185 magnetization       0.0628115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.84710118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.83945594
  PAW double counting   =     84676.57903013   -92109.84326488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.86546053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75492025 eV

  energy without entropy =    -1002.75492025  energy(sigma->0) =    -1002.75492025


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4456
    SETDIJ:  cpu time      2.1083: real time      2.1133
    TRIAL :  cpu time      2.3541: real time      2.3600
    CORREC:  cpu time      3.1518: real time      3.1592
    CHARGE:  cpu time      0.1537: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      8.2141: real time      8.2338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805305E-04  ( 0.1415344E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0457277 magnetization       0.0628173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.78352190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.83482592
  PAW double counting   =     84676.74927994   -92110.04829519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.88964734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75493830 eV

  energy without entropy =    -1002.75493830  energy(sigma->0) =    -1002.75493830


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5214: real time      0.5227
    SETDIJ:  cpu time      2.1386: real time      2.1437
    TRIAL :  cpu time      2.3177: real time      2.3235
    CORREC:  cpu time      3.1002: real time      3.1075
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      8.2298: real time      8.2499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708142E-04  ( 0.1224728E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0460204 magnetization       0.0628201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.68042893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.82868648
  PAW double counting   =     84676.87330323   -92110.18511335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97382310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75495538 eV

  energy without entropy =    -1002.75495538  energy(sigma->0) =    -1002.75495538


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      2.0987: real time      2.1036
    TRIAL :  cpu time      2.3185: real time      2.3242
    CORREC:  cpu time      3.0915: real time      3.0988
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      8.1120: real time      8.1314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1634758E-04  ( 0.1117612E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0463017 magnetization       0.0628175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.59301084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.82321436
  PAW double counting   =     84677.00797139   -92110.33877385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.03679305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75497173 eV

  energy without entropy =    -1002.75497173  energy(sigma->0) =    -1002.75497173


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




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


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      2.0745: real time      2.0794
    TRIAL :  cpu time      2.3237: real time      2.3294
    CORREC:  cpu time      3.0727: real time      3.0800
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      8.0702: real time      8.0899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560342E-04  ( 0.1041772E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0465858 magnetization       0.0628114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.50554278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81778674
  PAW double counting   =     84677.13795915   -92110.48542262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10218809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75498733 eV

  energy without entropy =    -1002.75498733  energy(sigma->0) =    -1002.75498733


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




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


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      2.0999: real time      2.1049
    TRIAL :  cpu time      2.3371: real time      2.3428
    CORREC:  cpu time      3.1481: real time      3.1555
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      8.1865: real time      8.2065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473361E-04  ( 0.1018992E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0468520 magnetization       0.0628059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.42343168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81263734
  PAW double counting   =     84677.26860984   -92110.63254718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.16269065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75500206 eV

  energy without entropy =    -1002.75500206  energy(sigma->0) =    -1002.75500206


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




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


    POTLOK:  cpu time      0.4478: real time      0.4489
    SETDIJ:  cpu time      2.0902: real time      2.0951
    TRIAL :  cpu time      2.3305: real time      2.3363
    CORREC:  cpu time      3.1294: real time      3.1368
    CHARGE:  cpu time      0.1711: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      8.1700: real time      8.1899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371835E-04  ( 0.1098923E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0470964 magnetization       0.0628025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.34582661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80774225
  PAW double counting   =     84677.39944324   -92110.77854093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.22025400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75501578 eV

  energy without entropy =    -1002.75501578  energy(sigma->0) =    -1002.75501578


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




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


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      2.1148: real time      2.1198
    TRIAL :  cpu time      2.3125: real time      2.3182
    CORREC:  cpu time      3.0988: real time      3.1061
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      8.1680: real time      8.1879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256983E-04  ( 0.1380825E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0473179 magnetization       0.0628012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.27327597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80313405
  PAW double counting   =     84677.53083785   -92110.92375927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27438528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75502835 eV

  energy without entropy =    -1002.75502835  energy(sigma->0) =    -1002.75502835


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      2.0960: real time      2.1009
    TRIAL :  cpu time      2.3050: real time      2.3107
    CORREC:  cpu time      3.1177: real time      3.1251
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      8.1374: real time      8.1569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140856E-04  ( 0.2438787E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0475179 magnetization       0.0628015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.20572805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79881469
  PAW double counting   =     84677.66250107   -92111.06786992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.32517782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75503976 eV

  energy without entropy =    -1002.75503976  energy(sigma->0) =    -1002.75503976


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      2.1148: real time      2.1197
    TRIAL :  cpu time      2.3234: real time      2.3388
    CORREC:  cpu time      3.1474: real time      3.1555
    CHARGE:  cpu time      0.1453: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      8.1853: real time      8.2160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1028703E-04  ( 0.2508875E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0477001 magnetization       0.0628025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.14317811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79478772
  PAW double counting   =     84677.79416806   -92111.21071030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.37253768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75505005 eV

  energy without entropy =    -1002.75505005  energy(sigma->0) =    -1002.75505005


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4726
    SETDIJ:  cpu time      2.1011: real time      2.1065
    TRIAL :  cpu time      2.3232: real time      2.3295
    CORREC:  cpu time     14.5390: real time     14.5781
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time     19.6075: real time     19.6600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9269570E-05  (-0.6133332E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0487683 magnetization       0.0628100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63695.08542848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79104178
  PAW double counting   =     84677.92598463   -92111.35266172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.41641580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75505932 eV

  energy without entropy =    -1002.75505932  energy(sigma->0) =    -1002.75505932


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4670
    SETDIJ:  cpu time      2.1466: real time      2.1521
    TRIAL :  cpu time      2.3210: real time      2.3274
    CORREC:  cpu time      3.7158: real time      3.7259
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      8.7955: real time      8.8195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4725152E-05  (-0.5241778E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0488895 magnetization       0.0628114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.73944427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76845508
  PAW double counting   =     84678.78186590   -92112.26734767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.68100391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75505459 eV

  energy without entropy =    -1002.75505459  energy(sigma->0) =    -1002.75505459


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      2.1735: real time      2.1793
    TRIAL :  cpu time      2.3180: real time      2.3244
    CORREC:  cpu time      3.6473: real time      3.6573
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      8.7392: real time      8.7632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5181669E-04  (-0.3290230E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0491148 magnetization       0.0628122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.72608845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76760422
  PAW double counting   =     84678.82298137   -92112.31268864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.68933518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75510641 eV

  energy without entropy =    -1002.75510641  energy(sigma->0) =    -1002.75510641


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      2.1572: real time      2.1628
    TRIAL :  cpu time      2.3141: real time      2.3207
    CORREC:  cpu time      3.6605: real time      3.6700
    CHARGE:  cpu time      0.1451: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      8.7419: real time      8.7654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2735178E-05  (-0.6887745E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0497911 magnetization       0.0628167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.69964524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76590354
  PAW double counting   =     84678.91019130   -92112.40782176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.70615726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75510914 eV

  energy without entropy =    -1002.75510914  energy(sigma->0) =    -1002.75510914


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4541
    SETDIJ:  cpu time      2.1583: real time      2.1638
    TRIAL :  cpu time      2.3702: real time      2.3770
    CORREC:  cpu time      3.7103: real time      3.7201
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.8511: real time      8.8750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7420764E-05  (-0.3251630E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0499672 magnetization       0.0628178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.61531960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76048544
  PAW double counting   =     84679.18723567   -92112.70849240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.76144595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75511657 eV

  energy without entropy =    -1002.75511657  energy(sigma->0) =    -1002.75511657


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5109: real time      0.5124
    SETDIJ:  cpu time      2.1713: real time      2.1769
    TRIAL :  cpu time      2.3225: real time      2.3288
    CORREC:  cpu time      3.6577: real time      3.6676
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.8197: real time      8.8437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3031062E-05  (-0.5695199E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0505080 magnetization       0.0628211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.58907996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75883813
  PAW double counting   =     84679.26720032   -92112.79521861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.77927974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75511960 eV

  energy without entropy =    -1002.75511960  energy(sigma->0) =    -1002.75511960


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4565
    SETDIJ:  cpu time      2.1715: real time      2.1771
    TRIAL :  cpu time      2.3995: real time      2.4060
    CORREC:  cpu time      3.6558: real time      3.6657
    CHARGE:  cpu time      0.1547: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      8.8381: real time      8.8618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7119452E-05  (-0.2539069E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0506374 magnetization       0.0628228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.50085853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75331463
  PAW double counting   =     84679.52890554   -92113.07713343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.84177521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75512672 eV

  energy without entropy =    -1002.75512672  energy(sigma->0) =    -1002.75512672


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4769
    SETDIJ:  cpu time      2.1755: real time      2.1811
    TRIAL :  cpu time      2.3174: real time      2.3237
    CORREC:  cpu time      3.6122: real time      3.6220
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      8.7294: real time      8.7529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2288682E-05  (-0.2225871E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0508198 magnetization       0.0628280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.48593340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75239285
  PAW double counting   =     84679.57758948   -92113.13188146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.84971675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75512900 eV

  energy without entropy =    -1002.75512900  energy(sigma->0) =    -1002.75512900


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4645
    SETDIJ:  cpu time      2.1640: real time      2.1698
    TRIAL :  cpu time      2.3308: real time      2.3371
    CORREC:  cpu time      3.7305: real time      3.7406
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      8.8396: real time      8.8634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892418E-05  (-0.5422166E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0514247 magnetization       0.0628495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.45057102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.75027563
  PAW double counting   =     84679.65969371   -92113.22050984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.87643965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75513090 eV

  energy without entropy =    -1002.75513090  energy(sigma->0) =    -1002.75513090


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5101: real time      0.5113
    SETDIJ:  cpu time      2.1804: real time      2.1860
    TRIAL :  cpu time      2.3288: real time      2.3355
    CORREC:  cpu time      3.6723: real time      3.6819
    CHARGE:  cpu time      0.1452: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      8.8379: real time      8.8620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6586488E-05  (-0.1554241E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0515010 magnetization       0.0628503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.35128239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74432060
  PAW double counting   =     84679.90437314   -92113.48982303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94514608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75513748 eV

  energy without entropy =    -1002.75513748  energy(sigma->0) =    -1002.75513748


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4470
    SETDIJ:  cpu time      2.1625: real time      2.1681
    TRIAL :  cpu time      2.3638: real time      2.3705
    CORREC:  cpu time      3.6483: real time      3.6580
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      8.7698: real time      8.7931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405686E-05  (-0.1529751E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0517025 magnetization       0.0628574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.34249432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74381982
  PAW double counting   =     84679.92351024   -92113.51235586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.95003905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75513889 eV

  energy without entropy =    -1002.75513889  energy(sigma->0) =    -1002.75513889


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4948: real time      0.4963
    SETDIJ:  cpu time      2.1525: real time      2.1580
    TRIAL :  cpu time      2.3522: real time      2.3585
    CORREC:  cpu time      3.6342: real time      3.6443
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      8.7909: real time      8.8151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586464E-05  (-0.1253956E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0517928 magnetization       0.0628599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.31331928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74216900
  PAW double counting   =     84679.97216212   -92113.56908468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96948792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75514048 eV

  energy without entropy =    -1002.75514048  energy(sigma->0) =    -1002.75514048


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4655
    SETDIJ:  cpu time      2.1932: real time      2.1988
    TRIAL :  cpu time      2.3500: real time      2.3566
    CORREC:  cpu time      3.7004: real time      3.7104
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      8.8613: real time      8.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207372E-05  (-0.1869040E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0520896 magnetization       0.0628635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.29604363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74118970
  PAW double counting   =     84679.99505371   -92113.59499238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.98276935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75514168 eV

  energy without entropy =    -1002.75514168  energy(sigma->0) =    -1002.75514168


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4661
    SETDIJ:  cpu time      2.1666: real time      2.1723
    TRIAL :  cpu time      2.3539: real time      2.3603
    CORREC:  cpu time      3.6553: real time      3.6652
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      8.8037: real time      8.8274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2074084E-05  (-0.1289247E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0521669 magnetization       0.0628620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.25711419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73896189
  PAW double counting   =     84680.05624399   -92113.66859605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.00705967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75514376 eV

  energy without entropy =    -1002.75514376  energy(sigma->0) =    -1002.75514376


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4779
    SETDIJ:  cpu time      2.1617: real time      2.1675
    TRIAL :  cpu time      2.3046: real time      2.3108
    CORREC:  cpu time      3.6304: real time      3.6403
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      8.7191: real time      8.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255539E-05  (-0.1813612E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0524578 magnetization       0.0628551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.24492101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73828292
  PAW double counting   =     84680.07085810   -92113.68597229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.01581300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75514501 eV

  energy without entropy =    -1002.75514501  energy(sigma->0) =    -1002.75514501


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      2.1552: real time      2.1607
    TRIAL :  cpu time      2.3241: real time      2.3308
    CORREC:  cpu time      3.6606: real time      3.6703
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      8.7478: real time      8.7712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913751E-05  (-0.9576923E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0543124 magnetization       0.0628169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63694.20877903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73624973
  PAW double counting   =     84680.11601126   -92113.74293781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.03811135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75514693 eV

  energy without entropy =    -1002.75514693  energy(sigma->0) =    -1002.75514693


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5083: real time      0.5098
    SETDIJ:  cpu time      2.1727: real time      2.1783
    TRIAL :  cpu time      2.3066: real time      2.3130
    CORREC:  cpu time      3.5948: real time      3.6046
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      8.7287: real time      8.7523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8756440E-05  (-0.6516782E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0557755 magnetization       0.0627763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.95310606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.72186131
  PAW double counting   =     84680.39547479   -92114.09312552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.20868048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75515568 eV

  energy without entropy =    -1002.75515568  energy(sigma->0) =    -1002.75515568


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4524
    SETDIJ:  cpu time      2.1485: real time      2.1540
    TRIAL :  cpu time      2.3284: real time      2.3348
    CORREC:  cpu time      3.6339: real time      3.6438
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      8.7112: real time      8.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5633876E-05  (-0.2791984E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0564129 magnetization       0.0627574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.77538422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.71176439
  PAW double counting   =     84680.60673443   -92114.36249752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.31819868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75516132 eV

  energy without entropy =    -1002.75516132  energy(sigma->0) =    -1002.75516132


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      2.2102: real time      2.2161
    TRIAL :  cpu time      2.2923: real time      2.2985
    CORREC:  cpu time      3.6709: real time      3.6809
    CHARGE:  cpu time      0.1443: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      8.7761: real time      8.7999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2461660E-05  (-0.2046434E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0570284 magnetization       0.0627458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71164618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70810814
  PAW double counting   =     84680.67853366   -92114.45917849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.35340119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75516378 eV

  energy without entropy =    -1002.75516378  energy(sigma->0) =    -1002.75516378


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4466
    SETDIJ:  cpu time      2.1735: real time      2.1791
    TRIAL :  cpu time      2.3022: real time      2.3088
    CORREC:  cpu time      3.6591: real time      3.6688
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      8.7250: real time      8.7487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213150E-05  (-0.2052264E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0570935 magnetization       0.0627398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.66813433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70566907
  PAW double counting   =     84680.68221908   -92114.48217474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.37516434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75516499 eV

  energy without entropy =    -1002.75516499  energy(sigma->0) =    -1002.75516499


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4545
    SETDIJ:  cpu time      2.1667: real time      2.1722
    TRIAL :  cpu time      2.3101: real time      2.3163
    CORREC:  cpu time      3.6176: real time      3.6274
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      8.6931: real time      8.7170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2224158E-05  (-0.1774696E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0572315 magnetization       0.0627460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.67635298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70609707
  PAW double counting   =     84680.67021714   -92114.47283806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.36471066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75516722 eV

  energy without entropy =    -1002.75516722  energy(sigma->0) =    -1002.75516722


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4550
    SETDIJ:  cpu time      2.1678: real time      2.1733
    TRIAL :  cpu time      2.2996: real time      2.3059
    CORREC:  cpu time      3.6073: real time      3.6170
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      8.6787: real time      8.7022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3055757E-06  (-0.2217428E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0572822 magnetization       0.0627430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.68943856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70682876
  PAW double counting   =     84680.60073491   -92114.40287992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.35283299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75516752 eV

  energy without entropy =    -1002.75516752  energy(sigma->0) =    -1002.75516752


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.5204: real time      0.5216
    SETDIJ:  cpu time      2.1477: real time      2.1535
    TRIAL :  cpu time      2.3016: real time      2.3079
    CORREC:  cpu time      3.5945: real time      3.6038
    CHARGE:  cpu time      0.1469: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      8.7122: real time      8.7357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2306231E-05  (-0.1696260E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0574882 magnetization       0.0627453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.69600566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70713339
  PAW double counting   =     84680.59589299   -92114.40080030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.34381051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75516983 eV

  energy without entropy =    -1002.75516983  energy(sigma->0) =    -1002.75516983


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      2.1627: real time      2.1683
    TRIAL :  cpu time      2.2888: real time      2.2954
    CORREC:  cpu time      3.6158: real time      3.6253
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      8.6630: real time      8.6865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2575252E-06  (-0.1673419E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0574950 magnetization       0.0627490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71730554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70818063
  PAW double counting   =     84680.54657374   -92114.35810718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.31693202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517009 eV

  energy without entropy =    -1002.75517009  energy(sigma->0) =    -1002.75517009


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4533
    SETDIJ:  cpu time      2.1753: real time      2.1809
    TRIAL :  cpu time      2.2932: real time      2.2995
    CORREC:  cpu time      3.6224: real time      3.6322
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      8.6981: real time      8.7221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725377E-05  (-0.9543378E-06)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0575879 magnetization       0.0627563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71423753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70807702
  PAW double counting   =     84680.53007337   -92114.33962268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.32188227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517181 eV

  energy without entropy =    -1002.75517181  energy(sigma->0) =    -1002.75517181


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5250: real time      0.5265
    SETDIJ:  cpu time      2.1707: real time      2.1763
    TRIAL :  cpu time      2.3063: real time      2.3127
    CORREC:  cpu time      3.7207: real time      3.7307
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      8.8683: real time      8.8925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7629278E-06  (-0.6237233E-06)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0576468 magnetization       0.0627564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71924935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70832042
  PAW double counting   =     84680.50150717   -92114.31287795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.31529314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517257 eV

  energy without entropy =    -1002.75517257  energy(sigma->0) =    -1002.75517257


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      2.1610: real time      2.1668
    TRIAL :  cpu time      2.3177: real time      2.3240
    CORREC:  cpu time      3.1427: real time      3.1509
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      8.2237: real time      8.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6458868E-06  ( 0.7645599E-06)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0577251 magnetization       0.0627602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.72439264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70853539
  PAW double counting   =     84680.49373367   -92114.30771267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.30775724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517322 eV

  energy without entropy =    -1002.75517322  energy(sigma->0) =    -1002.75517322


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4550
    SETDIJ:  cpu time      2.0930: real time      2.0984
    TRIAL :  cpu time      2.2918: real time      2.2981
    CORREC:  cpu time      3.1404: real time      3.1486
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      8.1451: real time      8.1671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6496412E-06  ( 0.1888305E-06)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0578023 magnetization       0.0627655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.72818215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70871324
  PAW double counting   =     84680.47576730   -92114.29192558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.30196695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517387 eV

  energy without entropy =    -1002.75517387  energy(sigma->0) =    -1002.75517387


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




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4471
    SETDIJ:  cpu time      2.0907: real time      2.0961
    TRIAL :  cpu time      2.3029: real time      2.3092
    CORREC:  cpu time      3.1216: real time      3.1297
    CHARGE:  cpu time      0.1688: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      8.1307: real time      8.1529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5980983E-06  ( 0.3148473E-06)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0578515 magnetization       0.0627672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73042819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70883405
  PAW double counting   =     84680.45514246   -92114.27295115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.29819191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517447 eV

  energy without entropy =    -1002.75517447  energy(sigma->0) =    -1002.75517447


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




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      2.1131: real time      2.1186
    TRIAL :  cpu time      2.2861: real time      2.2923
    CORREC:  cpu time      3.0722: real time      3.0802
    CHARGE:  cpu time      0.1543: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      8.1316: real time      8.1534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3866153E-06  ( 0.5802418E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0579308 magnetization       0.0627705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73235427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70891536
  PAW double counting   =     84680.44565573   -92114.26507761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.29473434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517485 eV

  energy without entropy =    -1002.75517485  energy(sigma->0) =    -1002.75517485


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




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5136: real time      0.5148
    SETDIJ:  cpu time      2.1046: real time      2.1100
    TRIAL :  cpu time      2.3144: real time      2.3211
    CORREC:  cpu time      3.0855: real time      3.0936
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      8.1637: real time      8.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5715556E-06  ( 0.5973496E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0579796 magnetization       0.0627718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73413829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70899142
  PAW double counting   =     84680.42896365   -92114.25065673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.29075575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517543 eV

  energy without entropy =    -1002.75517543  energy(sigma->0) =    -1002.75517543


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




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4522
    SETDIJ:  cpu time      2.0889: real time      2.0943
    TRIAL :  cpu time      2.3417: real time      2.3483
    CORREC:  cpu time      3.1001: real time      3.1082
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      8.1282: real time      8.1501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3969180E-06  ( 0.2600002E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0580354 magnetization       0.0627727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73449487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70900456
  PAW double counting   =     84680.41913145   -92114.24220959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.28902764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517582 eV

  energy without entropy =    -1002.75517582  energy(sigma->0) =    -1002.75517582


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




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      2.2266: real time      2.2325
    TRIAL :  cpu time      2.3593: real time      2.3657
    CORREC:  cpu time      3.1022: real time      3.1121
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      8.3064: real time      8.3306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4160247E-06  ( 0.2416550E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0580926 magnetization       0.0627736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73508068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70902134
  PAW double counting   =     84680.40984820   -92114.23475970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.28662568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517624 eV

  energy without entropy =    -1002.75517624  energy(sigma->0) =    -1002.75517624


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




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.5159: real time      0.5171
    SETDIJ:  cpu time      2.0936: real time      2.0985
    TRIAL :  cpu time      2.3132: real time      2.3190
    CORREC:  cpu time      3.1749: real time      3.1824
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      8.2533: real time      8.2735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4417525E-06  ( 0.2377873E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0581579 magnetization       0.0627744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73478529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70899965
  PAW double counting   =     84680.39989540   -92114.22651204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.28519467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517668 eV

  energy without entropy =    -1002.75517668  energy(sigma->0) =    -1002.75517668


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




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4733
    SETDIJ:  cpu time      2.0804: real time      2.0853
    TRIAL :  cpu time      2.3056: real time      2.3113
    CORREC:  cpu time      3.0842: real time      3.0915
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      8.0952: real time      8.1148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4751491E-06  ( 0.2397878E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0582237 magnetization       0.0627752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73479981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70898394
  PAW double counting   =     84680.39058547   -92114.21940715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.28295988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517716 eV

  energy without entropy =    -1002.75517716  energy(sigma->0) =    -1002.75517716


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




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4734: real time      0.4745
    SETDIJ:  cpu time      2.0952: real time      2.1001
    TRIAL :  cpu time      2.2837: real time      2.2893
    CORREC:  cpu time      3.0775: real time      3.0848
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      8.0763: real time      8.0961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5000184E-06  ( 0.2389675E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0583003 magnetization       0.0627752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73374364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70892197
  PAW double counting   =     84680.38046908   -92114.21125633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.28198901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517766 eV

  energy without entropy =    -1002.75517766  energy(sigma->0) =    -1002.75517766


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




--------------------------------------- Iteration      4(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      2.1109: real time      2.1158
    TRIAL :  cpu time      2.3237: real time      2.3294
    CORREC:  cpu time      3.1806: real time      3.1881
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      8.2181: real time      8.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5233596E-06  ( 0.2578457E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0583712 magnetization       0.0627747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73356513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70888808
  PAW double counting   =     84680.37169612   -92114.20522110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27939642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517818 eV

  energy without entropy =    -1002.75517818  energy(sigma->0) =    -1002.75517818


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




--------------------------------------- Iteration      4(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4484
    SETDIJ:  cpu time      2.0989: real time      2.1038
    TRIAL :  cpu time      2.3088: real time      2.3145
    CORREC:  cpu time      3.1340: real time      3.1414
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      8.1345: real time      8.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5227485E-06  ( 0.2590943E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0584645 magnetization       0.0627735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73123256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70876574
  PAW double counting   =     84680.36103903   -92114.19644985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27972134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517870 eV

  energy without entropy =    -1002.75517870  energy(sigma->0) =    -1002.75517870


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




--------------------------------------- Iteration      4(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4474
    SETDIJ:  cpu time      2.1123: real time      2.1173
    TRIAL :  cpu time      2.2862: real time      2.2918
    CORREC:  cpu time      3.1034: real time      3.1107
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.1048: real time      8.1243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5516340E-06  ( 0.3155496E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0585338 magnetization       0.0627730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.73186746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70875396
  PAW double counting   =     84680.35385360   -92114.19305755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27528207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517925 eV

  energy without entropy =    -1002.75517925  energy(sigma->0) =    -1002.75517925


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




--------------------------------------- Iteration      4(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      2.0780: real time      2.0830
    TRIAL :  cpu time      2.2766: real time      2.2823
    CORREC:  cpu time      3.1820: real time      3.1895
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      8.1323: real time      8.1521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5304610E-06  ( 0.2971611E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0586485 magnetization       0.0627730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.72708134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70852564
  PAW double counting   =     84680.34138296   -92114.18174774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27867959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75517978 eV

  energy without entropy =    -1002.75517978  energy(sigma->0) =    -1002.75517978


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




--------------------------------------- Iteration      4(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      2.0842: real time      2.0891
    TRIAL :  cpu time      2.2927: real time      2.2983
    CORREC:  cpu time      3.0794: real time      3.0867
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      8.0661: real time      8.0855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6064947E-06  ( 0.3872764E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0587123 magnetization       0.0627755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.72960271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70858013
  PAW double counting   =     84680.33686078   -92114.18256992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27086895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518039 eV

  energy without entropy =    -1002.75518039  energy(sigma->0) =    -1002.75518039


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




--------------------------------------- Iteration      4(  66)  ---------------------------------------


    POTLOK:  cpu time      0.5095: real time      0.5107
    SETDIJ:  cpu time      2.0845: real time      2.0894
    TRIAL :  cpu time      2.2938: real time      2.2995
    CORREC:  cpu time      3.0864: real time      3.0937
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      8.1202: real time      8.1400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5524635E-06  ( 0.3048776E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0588400 magnetization       0.0627793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.72220975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70824029
  PAW double counting   =     84680.32247010   -92114.16838873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27771313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518094 eV

  energy without entropy =    -1002.75518094  energy(sigma->0) =    -1002.75518094


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




--------------------------------------- Iteration      4(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      2.0863: real time      2.0913
    TRIAL :  cpu time      2.3436: real time      2.3494
    CORREC:  cpu time      3.1209: real time      3.1282
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      8.1439: real time      8.1636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6630289E-06  ( 0.3562157E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0589090 magnetization       0.0627848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.72578095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70833094
  PAW double counting   =     84680.31969297   -92114.17187819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26796665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518161 eV

  energy without entropy =    -1002.75518161  energy(sigma->0) =    -1002.75518161


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




--------------------------------------- Iteration      4(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4833: real time      0.4845
    SETDIJ:  cpu time      2.0954: real time      2.1004
    TRIAL :  cpu time      2.3251: real time      2.3309
    CORREC:  cpu time      3.1673: real time      3.1752
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      8.2349: real time      8.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5986367E-06  ( 0.2801075E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0590334 magnetization       0.0627903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71813206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70797385
  PAW double counting   =     84680.30572179   -92114.15833204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27483402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518220 eV

  energy without entropy =    -1002.75518220  energy(sigma->0) =    -1002.75518220


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




--------------------------------------- Iteration      4(  69)  ---------------------------------------


    POTLOK:  cpu time      0.5072: real time      0.5084
    SETDIJ:  cpu time      2.1129: real time      2.1179
    TRIAL :  cpu time      2.2927: real time      2.2984
    CORREC:  cpu time      3.1786: real time      3.1861
    CHARGE:  cpu time      0.1727: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      8.2652: real time      8.2852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7007329E-06  ( 0.3122083E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0591216 magnetization       0.0627962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71987595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70798646
  PAW double counting   =     84680.30164437   -92114.15987074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26748732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518290 eV

  energy without entropy =    -1002.75518290  energy(sigma->0) =    -1002.75518290


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




--------------------------------------- Iteration      4(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4798: real time      0.4809
    SETDIJ:  cpu time      2.0886: real time      2.0935
    TRIAL :  cpu time      2.2988: real time      2.3045
    CORREC:  cpu time      3.0960: real time      3.1033
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      8.1090: real time      8.1287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6728515E-06  ( 0.3041208E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0592381 magnetization       0.0628019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71439446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70770924
  PAW double counting   =     84680.29039770   -92114.15056835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.27074797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518358 eV

  energy without entropy =    -1002.75518358  energy(sigma->0) =    -1002.75518358


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




--------------------------------------- Iteration      4(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      2.1118: real time      2.1168
    TRIAL :  cpu time      2.2838: real time      2.2894
    CORREC:  cpu time      3.1103: real time      3.1179
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      8.1312: real time      8.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7398921E-06  ( 0.3369157E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0593445 magnetization       0.0628077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.71327480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70760167
  PAW double counting   =     84680.28380904   -92114.14844745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26729304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518432 eV

  energy without entropy =    -1002.75518432  energy(sigma->0) =    -1002.75518432


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




--------------------------------------- Iteration      4(  72)  ---------------------------------------


    POTLOK:  cpu time      0.5087: real time      0.5099
    SETDIJ:  cpu time      2.1107: real time      2.1157
    TRIAL :  cpu time      2.2864: real time      2.2921
    CORREC:  cpu time      3.1797: real time      3.1873
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      8.2316: real time      8.2518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7591880E-06  ( 0.3540201E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0595745 magnetization       0.0628200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.70939532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70738108
  PAW double counting   =     84680.27446842   -92114.14235761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26770192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518508 eV

  energy without entropy =    -1002.75518508  energy(sigma->0) =    -1002.75518508


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




--------------------------------------- Iteration      4(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      2.0899: real time      2.0948
    TRIAL :  cpu time      2.3048: real time      2.3106
    CORREC:  cpu time      3.1098: real time      3.1171
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      8.0987: real time      8.1185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600274E-05  ( 0.3059639E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0596954 magnetization       0.0628272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.70263008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70697215
  PAW double counting   =     84680.25661591   -92114.13204237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26652256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518668 eV

  energy without entropy =    -1002.75518668  energy(sigma->0) =    -1002.75518668


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




--------------------------------------- Iteration      4(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      2.1085: real time      2.1135
    TRIAL :  cpu time      2.2846: real time      2.2903
    CORREC:  cpu time      3.0911: real time      3.0984
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      8.0901: real time      8.1097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8354400E-06  ( 0.1990442E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0598111 magnetization       0.0628352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.70044235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70681361
  PAW double counting   =     84680.24943914   -92114.12929342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26412478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518751 eV

  energy without entropy =    -1002.75518751  energy(sigma->0) =    -1002.75518751


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




--------------------------------------- Iteration      4(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      2.1236: real time      2.1286
    TRIAL :  cpu time      2.2734: real time      2.2790
    CORREC:  cpu time      3.0832: real time      3.0905
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      8.0848: real time      8.1047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8444913E-06  ( 0.2133977E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0599301 magnetization       0.0628454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.69647440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70658152
  PAW double counting   =     84680.24049543   -92114.12404589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26416529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518836 eV

  energy without entropy =    -1002.75518836  energy(sigma->0) =    -1002.75518836


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




--------------------------------------- Iteration      4(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      2.1167: real time      2.1217
    TRIAL :  cpu time      2.2986: real time      2.3043
    CORREC:  cpu time      3.0712: real time      3.0784
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      8.0806: real time      8.1001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8302013E-06  ( 0.3951213E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0602244 magnetization       0.0628736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.69330526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70638124
  PAW double counting   =     84680.23250179   -92114.12014506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26304218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75518919 eV

  energy without entropy =    -1002.75518919  energy(sigma->0) =    -1002.75518919


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




--------------------------------------- Iteration      4(  77)  ---------------------------------------


    POTLOK:  cpu time      0.5202: real time      0.5214
    SETDIJ:  cpu time      2.0767: real time      2.0816
    TRIAL :  cpu time      2.3184: real time      2.3241
    CORREC:  cpu time      3.1117: real time      3.1190
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      8.1715: real time      8.1915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124056E-05  ( 0.2334207E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0603160 magnetization       0.0628849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.68488107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70586081
  PAW double counting   =     84680.21197455   -92114.10955797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26100790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75519131 eV

  energy without entropy =    -1002.75519131  energy(sigma->0) =    -1002.75519131


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




--------------------------------------- Iteration      4(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      2.0899: real time      2.0948
    TRIAL :  cpu time      2.3198: real time      2.3255
    CORREC:  cpu time      3.1178: real time      3.1252
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      8.1271: real time      8.1470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6719056E-06  ( 0.3891840E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0606405 magnetization       0.0629231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.68134867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70566096
  PAW double counting   =     84680.20430019   -92114.10472423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26150050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75519198 eV

  energy without entropy =    -1002.75519198  energy(sigma->0) =    -1002.75519198


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




--------------------------------------- Iteration      4(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      2.1104: real time      2.1154
    TRIAL :  cpu time      2.3562: real time      2.3620
    CORREC:  cpu time      3.1335: real time      3.1409
    CHARGE:  cpu time      0.1767: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      8.2317: real time      8.2516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348417E-05  ( 0.5951665E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0610177 magnetization       0.0629641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.67019459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70500852
  PAW double counting   =     84680.17860621   -92114.08948850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.26154624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75519433 eV

  energy without entropy =    -1002.75519433  energy(sigma->0) =    -1002.75519433


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




--------------------------------------- Iteration      4(  80)  ---------------------------------------


    POTLOK:  cpu time      0.5197: real time      0.5210
    SETDIJ:  cpu time      2.0989: real time      2.1039
    TRIAL :  cpu time      2.2944: real time      2.3001
    CORREC:  cpu time      3.1332: real time      3.1406
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      8.2079: real time      8.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2722314E-05  ( 0.8399481E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0616388 magnetization       0.0630291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.66038557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70438379
  PAW double counting   =     84680.15248124   -92114.07647571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25762108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75519705 eV

  energy without entropy =    -1002.75519705  energy(sigma->0) =    -1002.75519705


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




--------------------------------------- Iteration      4(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4727
    SETDIJ:  cpu time      2.0870: real time      2.0919
    TRIAL :  cpu time      2.3148: real time      2.3206
    CORREC:  cpu time      3.0460: real time      3.0531
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      8.0651: real time      8.0849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4479822E-05  ( 0.4968283E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0622434 magnetization       0.0630918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.64410942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70335260
  PAW double counting   =     84680.10928540   -92114.05489478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25125561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75520153 eV

  energy without entropy =    -1002.75520153  energy(sigma->0) =    -1002.75520153


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




--------------------------------------- Iteration      4(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      2.1062: real time      2.1112
    TRIAL :  cpu time      2.2833: real time      2.2890
    CORREC:  cpu time      3.0595: real time      3.0667
    CHARGE:  cpu time      0.1596: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      8.0696: real time      8.0893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4559522E-05  ( 0.3213753E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0625486 magnetization       0.0631205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.62379722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70215937
  PAW double counting   =     84680.06174665   -92114.02713352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25060165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75520609 eV

  energy without entropy =    -1002.75520609  energy(sigma->0) =    -1002.75520609


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




--------------------------------------- Iteration      4(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      2.0692: real time      2.0741
    TRIAL :  cpu time      2.2812: real time      2.2869
    CORREC:  cpu time      3.1666: real time      3.1741
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.1183: real time      8.1380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2307643E-05  ( 0.1226612E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0630172 magnetization       0.0631607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.61172626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70147683
  PAW double counting   =     84680.03574546   -92114.01071497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25240973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75520840 eV

  energy without entropy =    -1002.75520840  energy(sigma->0) =    -1002.75520840


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




--------------------------------------- Iteration      4(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4498
    SETDIJ:  cpu time      2.0701: real time      2.0749
    TRIAL :  cpu time      2.3163: real time      2.3220
    CORREC:  cpu time      3.0630: real time      3.0703
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      8.0535: real time      8.0733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3462294E-05  ( 0.2447407E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0635642 magnetization       0.0632036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.59506620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70050569
  PAW double counting   =     84679.99856700   -92113.98896641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25267222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75521186 eV

  energy without entropy =    -1002.75521186  energy(sigma->0) =    -1002.75521186


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




--------------------------------------- Iteration      4(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      2.0611: real time      2.0660
    TRIAL :  cpu time      2.2780: real time      2.2837
    CORREC:  cpu time      3.0683: real time      3.0755
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.0177: real time      8.0374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3996698E-05  ( 0.6940358E-08)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0641117 magnetization       0.0632427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.57883534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69950467
  PAW double counting   =     84679.95970766   -92113.96924636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24876678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75521586 eV

  energy without entropy =    -1002.75521586  energy(sigma->0) =    -1002.75521586


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




--------------------------------------- Iteration      4(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4811
    SETDIJ:  cpu time      2.0848: real time      2.0897
    TRIAL :  cpu time      2.2372: real time      2.2428
    CORREC:  cpu time      3.0935: real time      3.1008
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      8.0411: real time      8.0607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997004E-05  ( 0.9707831E-08)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0646131 magnetization       0.0632760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.56267377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69850137
  PAW double counting   =     84679.92154030   -92113.95045978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24454826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75521986 eV

  energy without entropy =    -1002.75521986  energy(sigma->0) =    -1002.75521986


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




--------------------------------------- Iteration      4(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4492
    SETDIJ:  cpu time      2.0844: real time      2.0893
    TRIAL :  cpu time      2.2604: real time      2.2660
    CORREC:  cpu time      3.1159: real time      3.1232
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      8.0556: real time      8.0754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3770270E-05  ( 0.4335069E-08)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0649704 magnetization       0.0632974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.54472230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69744483
  PAW double counting   =     84679.88347731   -92113.92946842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24437532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75522363 eV

  energy without entropy =    -1002.75522363  energy(sigma->0) =    -1002.75522363


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




--------------------------------------- Iteration      4(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      2.0950: real time      2.1000
    TRIAL :  cpu time      2.2565: real time      2.2621
    CORREC:  cpu time      3.0721: real time      3.0794
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      8.0320: real time      8.0517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2802059E-05  ( 0.5953780E-08)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651974 magnetization       0.0633078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.52879343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69655448
  PAW double counting   =     84679.85347772   -92113.91099180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24789367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75522643 eV

  energy without entropy =    -1002.75522643  energy(sigma->0) =    -1002.75522643


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




--------------------------------------- Iteration      4(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      2.1065: real time      2.1115
    TRIAL :  cpu time      2.2618: real time      2.2674
    CORREC:  cpu time      3.6088: real time      3.6176
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      8.5797: real time      8.6009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800407E-05  (-0.3073904E-07)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651937 magnetization       0.0633050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.51835809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69596807
  PAW double counting   =     84679.83507636   -92113.90007571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25025913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75522823 eV

  energy without entropy =    -1002.75522823  energy(sigma->0) =    -1002.75522823


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




--------------------------------------- Iteration      4(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4467
    SETDIJ:  cpu time      2.1188: real time      2.1238
    TRIAL :  cpu time      2.2695: real time      2.2752
    CORREC:  cpu time      3.5519: real time      3.5606
    EDDIAG:  cpu time      0.5972: real time      0.5987
    CHARGE:  cpu time      0.1752: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      9.1592: real time      9.1818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2562592E-07  (-0.8561673E-08)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651890 magnetization       0.0633029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.52125982
  Ewald energy   TEWEN  =     -6075.41568115
  -Hartree energ DENC   =    -63693.51928592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69600305
  PAW double counting   =     84679.83701548   -92113.90227874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24910240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75522826 eV

  energy without entropy =    -1002.75522826  energy(sigma->0) =    -1002.75522826


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


  average scaling for gradient   0.2604


 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 -88.1612       2 -54.4410       3 -51.8167       4 -54.5606       5 -54.7858
       6 -50.7647       7 -50.5889       8 -52.1154       9 -50.2462      10-103.6282
      11-105.1369      12-103.8679      13-104.7659      14-105.3361      15-104.0048
      16-105.1577      17-106.0145      18-105.6988      19-105.9476      20-105.3493
      21-105.4364      22-104.2147      23-105.4646      24 -85.1250      25 -85.4651
      26 -86.1558      27 -85.3662      28 -85.1795      29 -85.5031      30 -85.1299
      31 -83.6991      32 -85.9892      33 -86.0677      34 -84.2049      35 -85.2520
      36 -85.5950      37 -86.2950      38-126.0396      39-122.8689      40-125.3545
      41-126.4898      42-125.7178      43-125.4758      44-125.4491      45-124.9429
      46-122.2417      47-123.5301      48-127.0025      49-125.1865      50-125.4504
      51-126.7924      52-125.2347      53-124.6747      54-124.1717      55-123.0253
      56-123.3415      57-122.5314      58-125.2271      59-126.3569      60-126.9852
      61-125.6026      62-125.3224      63-125.2657      64-124.1578      65-125.3612
      66-124.7668      67-125.0257      68-125.5108      69-122.4855      70-125.9655
      71-126.9753      72-122.4794      73-126.3224      74-123.5958      75-123.0932
      76-124.8193      77-126.8325      78-127.0497      79-126.5911      80-122.7544
      81-126.9710      82-124.0578      83-122.5832      84-125.8844      85-123.6615
      86-125.6700      87-125.7665      88-125.1872      89-125.6096      90-123.8780
      91-125.4778      92-123.6490      93-123.2947      94-126.4808      95-126.7039
      96-125.3487      97-125.3643      98-123.9009      99-124.8726     100-125.9034
     101-125.0631     102-125.9786     103-126.5665     104-127.1406     105-122.3111
     106-123.9387     107-125.8985     108-124.4646     109-123.2135
 
 
 
 E-fermi :  -0.6761     XC(G=0):  -6.8137     alpha+bet : -6.2758

 Fermi energy:        -0.6760698329

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7409      1.00000
      2    -140.5085      1.00000
      3    -140.3874      1.00000
      4    -138.0485      1.00000
      5    -137.7430      1.00000
      6    -136.6961      1.00000
      7    -136.5154      1.00000
      8    -136.1807      1.00000
      9    -115.5090      1.00000
     10    -106.8386      1.00000
     11    -106.7738      1.00000
     12    -106.5217      1.00000
     13    -106.2870      1.00000
     14    -106.2546      1.00000
     15    -106.1729      1.00000
     16    -106.1620      1.00000
     17    -105.9805      1.00000
     18    -105.9590      1.00000
     19    -105.5907      1.00000
     20    -105.0385      1.00000
     21    -104.8282      1.00000
     22    -104.6945      1.00000
     23    -104.4507      1.00000
     24     -94.9726      1.00000
     25     -94.9690      1.00000
     26     -94.9426      1.00000
     27     -94.7690      1.00000
     28     -94.7315      1.00000
     29     -94.7290      1.00000
     30     -94.6231      1.00000
     31     -94.5965      1.00000
     32     -94.5961      1.00000
     33     -92.3393      1.00000
     34     -92.2330      1.00000
     35     -92.2164      1.00000
     36     -92.0416      1.00000
     37     -91.9186      1.00000
     38     -91.9084      1.00000
     39     -90.9272      1.00000
     40     -90.9109      1.00000
     41     -90.8991      1.00000
     42     -90.7613      1.00000
     43     -90.7294      1.00000
     44     -90.6991      1.00000
     45     -90.4059      1.00000
     46     -90.3918      1.00000
     47     -90.3869      1.00000
     48     -71.5312      1.00000
     49     -71.3720      1.00000
     50     -71.3431      1.00000
     51     -66.5961      1.00000
     52     -66.5665      1.00000
     53     -66.5504      1.00000
     54     -66.5399      1.00000
     55     -66.5024      1.00000
     56     -66.4490      1.00000
     57     -66.2827      1.00000
     58     -66.2606      1.00000
     59     -66.2070      1.00000
     60     -66.0441      1.00000
     61     -66.0304      1.00000
     62     -66.0237      1.00000
     63     -66.0014      1.00000
     64     -65.9749      1.00000
     65     -65.9498      1.00000
     66     -65.9184      1.00000
     67     -65.9106      1.00000
     68     -65.9032      1.00000
     69     -65.9029      1.00000
     70     -65.8557      1.00000
     71     -65.8499      1.00000
     72     -65.7536      1.00000
     73     -65.7265      1.00000
     74     -65.7084      1.00000
     75     -65.7036      1.00000
     76     -65.6649      1.00000
     77     -65.6295      1.00000
     78     -65.3405      1.00000
     79     -65.3239      1.00000
     80     -65.2911      1.00000
     81     -64.8160      1.00000
     82     -64.7785      1.00000
     83     -64.7037      1.00000
     84     -64.6010      1.00000
     85     -64.5556      1.00000
     86     -64.5114      1.00000
     87     -64.4724      1.00000
     88     -64.4268      1.00000
     89     -64.3655      1.00000
     90     -64.2233      1.00000
     91     -64.1806      1.00000
     92     -64.1341      1.00000
     93     -25.9547      1.00000
     94     -25.6533      1.00000
     95     -25.5022      1.00000
     96     -25.4179      1.00000
     97     -24.9462      1.00000
     98     -24.8942      1.00000
     99     -24.8622      1.00000
    100     -24.8316      1.00000
    101     -24.5846      1.00000
    102     -24.5688      1.00000
    103     -24.5222      1.00000
    104     -24.2003      1.00000
    105     -23.8984      1.00000
    106     -23.6822      1.00000
    107     -23.5171      1.00000
    108     -23.4411      1.00000
    109     -23.1815      1.00000
    110     -23.1549      1.00000
    111     -23.1067      1.00000
    112     -23.0648      1.00000
    113     -23.0197      1.00000
    114     -22.9813      1.00000
    115     -22.9558      1.00000
    116     -22.9047      1.00000
    117     -22.8739      1.00000
    118     -22.8009      1.00000
    119     -22.6876      1.00000
    120     -22.6324      1.00000
    121     -22.5997      1.00000
    122     -22.5729      1.00000
    123     -22.5565      1.00000
    124     -22.4259      1.00000
    125     -22.3056      1.00000
    126     -22.2206      1.00000
    127     -22.1933      1.00000
    128     -22.1703      1.00000
    129     -22.1239      1.00000
    130     -22.0773      1.00000
    131     -22.0018      1.00000
    132     -21.9856      1.00000
    133     -21.9422      1.00000
    134     -21.9249      1.00000
    135     -21.8554      1.00000
    136     -21.8408      1.00000
    137     -21.7619      1.00000
    138     -21.7176      1.00000
    139     -21.6857      1.00000
    140     -21.6653      1.00000
    141     -21.2405      1.00000
    142     -21.0821      1.00000
    143     -20.9189      1.00000
    144     -20.9005      1.00000
    145     -20.7209      1.00000
    146     -20.6524      1.00000
    147     -20.6055      1.00000
    148     -20.5238      1.00000
    149     -20.3462      1.00000
    150     -20.3287      1.00000
    151     -20.0128      1.00000
    152     -19.8463      1.00000
    153     -19.8372      1.00000
    154     -19.8102      1.00000
    155     -19.5869      1.00000
    156     -19.3282      1.00000
    157     -19.2249      1.00000
    158     -19.0963      1.00000
    159     -18.9551      1.00000
    160     -18.8227      1.00000
    161     -18.7856      1.00000
    162     -18.7494      1.00000
    163     -18.5193      1.00000
    164     -18.3423      1.00000
    165     -14.4009      1.00000
    166     -14.2578      1.00000
    167     -13.7769      1.00000
    168     -13.3515      1.00000
    169     -12.8098      1.00000
    170     -12.7511      1.00000
    171     -12.6450      1.00000
    172     -12.4391      1.00000
    173     -12.2579      1.00000
    174     -12.0807      1.00000
    175     -11.9875      1.00000
    176     -11.5875      1.00000
    177     -11.3206      1.00000
    178     -11.1332      1.00000
    179     -10.8571      1.00000
    180     -10.7776      1.00000
    181     -10.7221      1.00000
    182     -10.5614      1.00000
    183     -10.4827      1.00000
    184     -10.4369      1.00000
    185     -10.2988      1.00000
    186     -10.2185      1.00000
    187     -10.1886      1.00000
    188      -9.9922      1.00000
    189      -9.9421      1.00000
    190      -9.9074      1.00000
    191      -9.7898      1.00000
    192      -9.7775      1.00000
    193      -9.6806      1.00000
    194      -9.5101      1.00000
    195      -9.4098      1.00000
    196      -9.3704      1.00000
    197      -9.2401      1.00000
    198      -9.2191      1.00000
    199      -9.1625      1.00000
    200      -9.1062      1.00000
    201      -9.0634      1.00000
    202      -9.0235      1.00000
    203      -8.9424      1.00000
    204      -8.8799      1.00000
    205      -8.8023      1.00000
    206      -8.7635      1.00000
    207      -8.6807      1.00000
    208      -8.6437      1.00000
    209      -8.5943      1.00000
    210      -8.4946      1.00000
    211      -8.4596      1.00000
    212      -8.4100      1.00000
    213      -8.2466      1.00000
    214      -8.2025      1.00000
    215      -8.0174      1.00000
    216      -7.9219      1.00000
    217      -7.8830      1.00000
    218      -7.8145      1.00000
    219      -7.7581      1.00000
    220      -7.7448      1.00000
    221      -7.7081      1.00000
    222      -7.6849      1.00000
    223      -7.6183      1.00000
    224      -7.5816      1.00000
    225      -7.5046      1.00000
    226      -7.4637      1.00000
    227      -7.4095      1.00000
    228      -7.3153      1.00000
    229      -7.2982      1.00000
    230      -7.2810      1.00000
    231      -7.1942      1.00000
    232      -7.1375      1.00000
    233      -7.0579      1.00000
    234      -7.0029      1.00000
    235      -6.9195      1.00000
    236      -6.9050      1.00000
    237      -6.8767      1.00000
    238      -6.8061      1.00000
    239      -6.7793      1.00000
    240      -6.7164      1.00000
    241      -6.6874      1.00000
    242      -6.5978      1.00000
    243      -6.5866      1.00000
    244      -6.5037      1.00000
    245      -6.4288      1.00000
    246      -6.4136      1.00000
    247      -6.3924      1.00000
    248      -6.3653      1.00000
    249      -6.2770      1.00000
    250      -6.2376      1.00000
    251      -6.1671      1.00000
    252      -6.1553      1.00000
    253      -6.1382      1.00000
    254      -6.1059      1.00000
    255      -6.0878      1.00000
    256      -6.0608      1.00000
    257      -6.0243      1.00000
    258      -5.9939      1.00000
    259      -5.9635      1.00000
    260      -5.9265      1.00000
    261      -5.8986      1.00000
    262      -5.8498      1.00000
    263      -5.8110      1.00000
    264      -5.8018      1.00000
    265      -5.7595      1.00000
    266      -5.7399      1.00000
    267      -5.7202      1.00000
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    269      -5.6753      1.00000
    270      -5.6464      1.00000
    271      -5.6310      1.00000
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    274      -5.5288      1.00000
    275      -5.5195      1.00000
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    278      -5.4259      1.00000
    279      -5.3950      1.00000
    280      -5.3803      1.00000
    281      -5.3639      1.00000
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    283      -5.3294      1.00000
    284      -5.2997      1.00000
    285      -5.2782      1.00000
    286      -5.2547      1.00000
    287      -5.2396      1.00000
    288      -5.2171      1.00000
    289      -5.1985      1.00000
    290      -5.1757      1.00000
    291      -5.1368      1.00000
    292      -5.0779      1.00000
    293      -5.0345      1.00000
    294      -4.9950      1.00000
    295      -4.9621      1.00000
    296      -4.9051      1.00000
    297      -4.8686      1.00000
    298      -4.8317      1.00000
    299      -4.7985      1.00000
    300      -4.7730      1.00000
    301      -4.7176      1.00000
    302      -4.6825      1.00000
    303      -4.6506      1.00000
    304      -4.5930      1.00000
    305      -4.5640      1.00000
    306      -4.5516      1.00000
    307      -4.5102      1.00000
    308      -4.4712      1.00000
    309      -4.4420      1.00000
    310      -4.4207      1.00000
    311      -4.3734      1.00000
    312      -4.3607      1.00000
    313      -4.3220      1.00000
    314      -4.3054      1.00000
    315      -4.2698      1.00000
    316      -4.2521      1.00000
    317      -4.2189      1.00000
    318      -4.2016      1.00000
    319      -4.1614      1.00000
    320      -4.1079      1.00000
    321      -4.1023      1.00000
    322      -4.0753      1.00000
    323      -4.0527      1.00000
    324      -4.0184      1.00000
    325      -3.9596      1.00000
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    327      -3.9241      1.00000
    328      -3.8539      1.00000
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    333      -3.7595      1.00000
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    336      -3.6640      1.00000
    337      -3.6600      1.00000
    338      -3.6226      1.00000
    339      -3.6040      1.00000
    340      -3.5511      1.00000
    341      -3.5135      1.00000
    342      -3.4932      1.00000
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    344      -3.4174      1.00000
    345      -3.3985      1.00000
    346      -3.3566      1.00000
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    350      -3.1420      1.00000
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    354      -2.9036      1.00000
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    373      -1.9233      1.00000
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    375      -1.8436      1.00000
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    382      -1.4326      1.00000
    383      -1.3779      1.00000
    384      -1.3491      1.00000
    385      -1.2449      1.00000
    386      -0.9546      1.00000
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    388       3.8209      0.00000
    389       4.0171      0.00000
    390       4.1335      0.00000
    391       4.3707      0.00000
    392       4.5733      0.00000
    393       4.6743      0.00000
    394       4.7458      0.00000
    395       5.0150      0.00000
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    397       5.2048      0.00000
    398       5.2855      0.00000
    399       5.3465      0.00000
    400       5.4230      0.00000
    401       5.6287      0.00000
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    419       6.4704      0.00000
    420       6.5155      0.00000
    421       6.5568      0.00000
    422       6.5715      0.00000
    423       6.6201      0.00000
    424       6.6653      0.00000
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    426       6.7507      0.00000
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    428       6.8595      0.00000
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    430       6.9811      0.00000
    431       6.9882      0.00000
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    450       7.5996      0.00000
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    520       9.8719      0.00000
 Fermi energy:        -0.6760698329

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7409      1.00000
      2    -140.4154      1.00000
      3    -140.3874      1.00000
      4    -138.0486      1.00000
      5    -137.7430      1.00000
      6    -136.6962      1.00000
      7    -136.5155      1.00000
      8    -136.1807      1.00000
      9    -115.4853      1.00000
     10    -106.8385      1.00000
     11    -106.7737      1.00000
     12    -106.5217      1.00000
     13    -106.2870      1.00000
     14    -106.2546      1.00000
     15    -106.1729      1.00000
     16    -106.1621      1.00000
     17    -105.9805      1.00000
     18    -105.9590      1.00000
     19    -105.5908      1.00000
     20    -105.0385      1.00000
     21    -104.8282      1.00000
     22    -104.6944      1.00000
     23    -104.4507      1.00000
     24     -94.9725      1.00000
     25     -94.9690      1.00000
     26     -94.9426      1.00000
     27     -94.6339      1.00000
     28     -94.6257      1.00000
     29     -94.6231      1.00000
     30     -94.5965      1.00000
     31     -94.5961      1.00000
     32     -94.5486      1.00000
     33     -92.3393      1.00000
     34     -92.2330      1.00000
     35     -92.2163      1.00000
     36     -92.0416      1.00000
     37     -91.9186      1.00000
     38     -91.9084      1.00000
     39     -90.9272      1.00000
     40     -90.9109      1.00000
     41     -90.8991      1.00000
     42     -90.7613      1.00000
     43     -90.7294      1.00000
     44     -90.6991      1.00000
     45     -90.4059      1.00000
     46     -90.3918      1.00000
     47     -90.3869      1.00000
     48     -71.4968      1.00000
     49     -71.3627      1.00000
     50     -71.3175      1.00000
     51     -66.5959      1.00000
     52     -66.5664      1.00000
     53     -66.5500      1.00000
     54     -66.5398      1.00000
     55     -66.5022      1.00000
     56     -66.4487      1.00000
     57     -66.2827      1.00000
     58     -66.2606      1.00000
     59     -66.2070      1.00000
     60     -66.0441      1.00000
     61     -66.0304      1.00000
     62     -66.0237      1.00000
     63     -66.0014      1.00000
     64     -65.9749      1.00000
     65     -65.9498      1.00000
     66     -65.9184      1.00000
     67     -65.9106      1.00000
     68     -65.9032      1.00000
     69     -65.9029      1.00000
     70     -65.8558      1.00000
     71     -65.8499      1.00000
     72     -65.7536      1.00000
     73     -65.7265      1.00000
     74     -65.7084      1.00000
     75     -65.7036      1.00000
     76     -65.6649      1.00000
     77     -65.6295      1.00000
     78     -65.3405      1.00000
     79     -65.3240      1.00000
     80     -65.2912      1.00000
     81     -64.8160      1.00000
     82     -64.7785      1.00000
     83     -64.7037      1.00000
     84     -64.6009      1.00000
     85     -64.5555      1.00000
     86     -64.5114      1.00000
     87     -64.4723      1.00000
     88     -64.4268      1.00000
     89     -64.3655      1.00000
     90     -64.2232      1.00000
     91     -64.1805      1.00000
     92     -64.1340      1.00000
     93     -25.9547      1.00000
     94     -25.6289      1.00000
     95     -25.4718      1.00000
     96     -25.3869      1.00000
     97     -24.9408      1.00000
     98     -24.8792      1.00000
     99     -24.8605      1.00000
    100     -24.8151      1.00000
    101     -24.5845      1.00000
    102     -24.5676      1.00000
    103     -24.5221      1.00000
    104     -24.2001      1.00000
    105     -23.8716      1.00000
    106     -23.6413      1.00000
    107     -23.5151      1.00000
    108     -23.3943      1.00000
    109     -23.1811      1.00000
    110     -23.1249      1.00000
    111     -23.1045      1.00000
    112     -23.0647      1.00000
    113     -23.0109      1.00000
    114     -22.9751      1.00000
    115     -22.9428      1.00000
    116     -22.8822      1.00000
    117     -22.8519      1.00000
    118     -22.7854      1.00000
    119     -22.6865      1.00000
    120     -22.6323      1.00000
    121     -22.6000      1.00000
    122     -22.5728      1.00000
    123     -22.5563      1.00000
    124     -22.4240      1.00000
    125     -22.3023      1.00000
    126     -22.2199      1.00000
    127     -22.1905      1.00000
    128     -22.1701      1.00000
    129     -22.1238      1.00000
    130     -22.0773      1.00000
    131     -22.0000      1.00000
    132     -21.9856      1.00000
    133     -21.9420      1.00000
    134     -21.9247      1.00000
    135     -21.8554      1.00000
    136     -21.8408      1.00000
    137     -21.7619      1.00000
    138     -21.7176      1.00000
    139     -21.6857      1.00000
    140     -21.6653      1.00000
    141     -21.2404      1.00000
    142     -21.0821      1.00000
    143     -20.9189      1.00000
    144     -20.9005      1.00000
    145     -20.7209      1.00000
    146     -20.6524      1.00000
    147     -20.6055      1.00000
    148     -20.5238      1.00000
    149     -20.3460      1.00000
    150     -20.3286      1.00000
    151     -20.0128      1.00000
    152     -19.8463      1.00000
    153     -19.8372      1.00000
    154     -19.8102      1.00000
    155     -19.5869      1.00000
    156     -19.3279      1.00000
    157     -19.2248      1.00000
    158     -19.0963      1.00000
    159     -18.9550      1.00000
    160     -18.8227      1.00000
    161     -18.7856      1.00000
    162     -18.7494      1.00000
    163     -18.5193      1.00000
    164     -18.3423      1.00000
    165     -14.3991      1.00000
    166     -14.2148      1.00000
    167     -13.7037      1.00000
    168     -13.3268      1.00000
    169     -12.7961      1.00000
    170     -12.7179      1.00000
    171     -12.5960      1.00000
    172     -12.4290      1.00000
    173     -12.2486      1.00000
    174     -12.0797      1.00000
    175     -11.9835      1.00000
    176     -11.5800      1.00000
    177     -11.2930      1.00000
    178     -11.1220      1.00000
    179     -10.8477      1.00000
    180     -10.7707      1.00000
    181     -10.7108      1.00000
    182     -10.5431      1.00000
    183     -10.4637      1.00000
    184     -10.4235      1.00000
    185     -10.2936      1.00000
    186     -10.2031      1.00000
    187     -10.1800      1.00000
    188      -9.9838      1.00000
    189      -9.9294      1.00000
    190      -9.9070      1.00000
    191      -9.7830      1.00000
    192      -9.7631      1.00000
    193      -9.6770      1.00000
    194      -9.5046      1.00000
    195      -9.4050      1.00000
    196      -9.3684      1.00000
    197      -9.2307      1.00000
    198      -9.2143      1.00000
    199      -9.1612      1.00000
    200      -9.1040      1.00000
    201      -9.0573      1.00000
    202      -9.0184      1.00000
    203      -8.9407      1.00000
    204      -8.8790      1.00000
    205      -8.7996      1.00000
    206      -8.7601      1.00000
    207      -8.6799      1.00000
    208      -8.6379      1.00000
    209      -8.5903      1.00000
    210      -8.4931      1.00000
    211      -8.4584      1.00000
    212      -8.4092      1.00000
    213      -8.2461      1.00000
    214      -8.2012      1.00000
    215      -8.0094      1.00000
    216      -7.9188      1.00000
    217      -7.8769      1.00000
    218      -7.7942      1.00000
    219      -7.7427      1.00000
    220      -7.7396      1.00000
    221      -7.6786      1.00000
    222      -7.6481      1.00000
    223      -7.5969      1.00000
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    234      -6.9623      1.00000
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    236      -6.8971      1.00000
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    239      -6.7463      1.00000
    240      -6.7101      1.00000
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    242      -6.5841      1.00000
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    256      -6.0487      1.00000
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    260      -5.9216      1.00000
    261      -5.8962      1.00000
    262      -5.8444      1.00000
    263      -5.8089      1.00000
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    266      -5.7358      1.00000
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    300      -4.7637      1.00000
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    494       9.0313      0.00000
    495       9.0862      0.00000
    496       9.0915      0.00000
    497       9.1248      0.00000
    498       9.1402      0.00000
    499       9.1562      0.00000
    500       9.2050      0.00000
    501       9.2318      0.00000
    502       9.2455      0.00000
    503       9.3154      0.00000
    504       9.3296      0.00000
    505       9.3736      0.00000
    506       9.3969      0.00000
    507       9.4402      0.00000
    508       9.4712      0.00000
    509       9.5205      0.00000
    510       9.5406      0.00000
    511       9.5711      0.00000
    512       9.6143      0.00000
    513       9.6810      0.00000
    514       9.7044      0.00000
    515       9.7092      0.00000
    516       9.7524      0.00000
    517       9.8179      0.00000
    518       9.8499      0.00000
    519       9.8624      0.00000
    520       9.8802      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
-79.931  16.350 -16.504  -0.039   0.011   0.092  -0.034   0.010
 16.350   3.734  -6.545   0.007  -0.002  -0.010   0.006  -0.003
-16.504  -6.545  15.600  -0.003   0.005   0.026   0.001   0.001
 -0.039   0.007  -0.003 -74.274   0.000   0.004 -64.730   0.002
  0.011  -0.002   0.005   0.000 -74.284   0.004   0.002 -64.759
  0.092  -0.010   0.026   0.004   0.004 -74.252  -0.004   0.003
 -0.034   0.006   0.001 -64.730   0.002  -0.004 -56.467   0.003
  0.010  -0.003   0.001   0.002 -64.759   0.003   0.003 -56.508
  0.081  -0.009   0.012  -0.004   0.003 -64.729  -0.010   0.002
 -0.025  -0.000   0.000   7.858  -0.014   0.073   4.374  -0.016
  0.012  -0.000  -0.015  -0.014   8.034   0.007  -0.016   4.573
  0.040  -0.019  -0.002   0.073   0.007   8.016   0.081   0.007
 -0.004  -0.036   0.026   0.064  -0.003  -0.038   0.056  -0.003
  0.002   0.007  -0.003   0.011  -0.037  -0.003   0.010  -0.033
 -0.019  -0.029   0.017   0.019   0.010  -0.039   0.016   0.008
  0.003  -0.003   0.003  -0.003   0.063   0.009  -0.003   0.055
  0.003  -0.039   0.025   0.032  -0.001   0.066   0.027  -0.001
 -0.072   0.015   0.132  -0.043   0.000   0.027  -0.039   0.001
  0.015  -0.002  -0.031  -0.006   0.026   0.000  -0.007   0.024
 -0.050   0.010   0.121  -0.016  -0.011   0.024  -0.014  -0.011
 -0.008   0.002   0.008   0.000  -0.046  -0.008   0.001  -0.041
 -0.084   0.016   0.148  -0.027  -0.001  -0.045  -0.024  -0.001
  0.131   0.055  -0.053   0.023   0.003  -0.011   0.017   0.003
 -0.027  -0.013   0.011   0.004  -0.011   0.003   0.003  -0.008
  0.105   0.050  -0.048   0.008   0.012  -0.011   0.008   0.012
  0.011   0.003  -0.003   0.003   0.029   0.008   0.003   0.022
  0.145   0.060  -0.055   0.014   0.002   0.025   0.013   0.002
 -0.003   0.000   0.008  -0.028  -0.001  -0.019  -0.020  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.035   0.003   0.010  -0.025   0.002
 -0.002  -0.000   0.005  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017  -0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.034   0.001  -0.027   0.024   0.001
  0.004   0.002   0.002   0.033   0.003   0.017   0.040   0.002
  0.005   0.003  -0.001   0.004   0.015  -0.004   0.004   0.021
  0.002   0.003   0.005   0.052  -0.002  -0.016   0.057  -0.004
  0.003   0.003   0.000   0.008   0.026  -0.002   0.009   0.032
  0.004   0.003  -0.001  -0.016  -0.001   0.021  -0.017  -0.001
  0.003   0.002  -0.000   0.010   0.012  -0.002   0.011   0.019
  0.000  -0.001  -0.005  -0.047  -0.002   0.027  -0.053  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.932  16.345 -16.500  -0.038   0.011   0.093  -0.034   0.010
 16.345   3.734  -6.547   0.006  -0.002  -0.011   0.006  -0.003
-16.500  -6.547  15.594  -0.002   0.005   0.027   0.001   0.001
 -0.038   0.006  -0.002 -74.249   0.002   0.001 -64.709   0.003
  0.011  -0.002   0.005   0.002 -74.278   0.005   0.003 -64.755
  0.093  -0.011   0.027   0.001   0.005 -74.231  -0.007   0.004
 -0.034   0.006   0.001 -64.709   0.003  -0.007 -56.449   0.004
  0.010  -0.003   0.001   0.003 -64.755   0.004   0.004 -56.504
  0.082  -0.009   0.013  -0.007   0.004 -64.711  -0.012   0.003
 -0.024  -0.000   0.000   7.872  -0.014   0.073   4.386  -0.016
  0.012   0.000  -0.015  -0.014   8.041   0.007  -0.016   4.579
  0.042  -0.018  -0.002   0.073   0.007   8.029   0.080   0.007
 -0.008  -0.036   0.026   0.065  -0.003  -0.037   0.056  -0.003
  0.004   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.033
 -0.030  -0.027   0.016   0.019   0.010  -0.039   0.016   0.008
  0.004  -0.003   0.003  -0.003   0.064   0.010  -0.003   0.055
  0.000  -0.039   0.025   0.033  -0.001   0.067   0.028  -0.001
 -0.069   0.015   0.132  -0.044   0.000   0.024  -0.040   0.000
  0.013  -0.002  -0.032  -0.006   0.026   0.000  -0.007   0.023
 -0.041   0.010   0.125  -0.016  -0.011   0.025  -0.014  -0.011
 -0.009   0.002   0.007   0.000  -0.047  -0.008   0.000  -0.042
 -0.082   0.016   0.148  -0.029  -0.001  -0.046  -0.025  -0.001
  0.130   0.055  -0.056   0.025   0.003  -0.008   0.019   0.003
 -0.026  -0.013   0.012   0.004  -0.010   0.003   0.003  -0.007
  0.098   0.051  -0.052   0.008   0.012  -0.012   0.008   0.012
  0.012   0.003  -0.003   0.003   0.030   0.008   0.003   0.023
  0.145   0.060  -0.057   0.016   0.002   0.027   0.015   0.002
 -0.003   0.000   0.009  -0.027  -0.001  -0.017  -0.019  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.002  -0.037   0.003   0.011  -0.026   0.002
 -0.002  -0.000   0.005  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.011  -0.001  -0.015   0.008  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017   0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.037   0.001  -0.028   0.027   0.001
  0.003   0.003   0.001   0.029   0.002   0.008   0.037   0.002
  0.005   0.003  -0.001   0.005   0.014  -0.006   0.005   0.020
  0.002   0.003   0.005   0.060  -0.002  -0.018   0.064  -0.004
  0.003   0.003   0.000   0.009   0.027  -0.002   0.010   0.034
  0.004   0.002  -0.001  -0.018  -0.002   0.025  -0.019  -0.001
  0.003   0.002  -0.000   0.010   0.011  -0.003   0.011   0.019
  0.000  -0.001  -0.005  -0.062  -0.003   0.033  -0.066  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.000   0.001   0.000
  0.002   0.914   0.002   0.117  -0.080  -0.128  -0.124   0.087   0.139   0.003  -0.002  -0.003   0.310  -0.067   0.277   0.021
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.117   0.000   3.871   0.129  -0.614  -2.022  -0.139   0.656   0.048   0.003  -0.015   0.065   0.025  -0.011  -0.012
  0.000  -0.080  -0.000   0.129   2.219  -0.029  -0.139  -0.251   0.030   0.003   0.008  -0.001  -0.023  -0.038  -0.033   0.014
  0.001  -0.128  -0.002  -0.614  -0.029   2.490   0.657   0.030  -0.542  -0.015  -0.001   0.014   0.014  -0.041   0.011  -0.010
  0.001  -0.124  -0.000  -2.022  -0.139   0.657   2.188   0.149  -0.701  -0.052  -0.003   0.016  -0.071  -0.027   0.012   0.013
 -0.000   0.087   0.000  -0.139  -0.251   0.030   0.149   0.291  -0.032  -0.003  -0.008   0.001   0.025   0.041   0.036  -0.015
 -0.001   0.139   0.001   0.656   0.030  -0.542  -0.701  -0.032   0.603   0.016   0.001  -0.014  -0.014   0.045  -0.012   0.011
 -0.000   0.003   0.000   0.048   0.003  -0.015  -0.052  -0.003   0.016   0.001   0.000  -0.000   0.002   0.001   0.000  -0.000
 -0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.002   0.310  -0.001   0.065  -0.023   0.014  -0.071   0.025  -0.014   0.002  -0.001  -0.000   1.941   0.016  -0.071  -0.002
 -0.000  -0.067   0.000   0.025  -0.038  -0.041  -0.027   0.041   0.045   0.001  -0.002  -0.001   0.016   2.019   0.016  -0.006
  0.001   0.277  -0.001  -0.011  -0.033   0.011   0.012   0.036  -0.012   0.000  -0.001   0.000  -0.071   0.016   1.948  -0.006
  0.000   0.021  -0.000  -0.012   0.014  -0.010   0.013  -0.015   0.011  -0.000   0.000  -0.000  -0.002  -0.006  -0.006   2.011
  0.001   0.330  -0.001  -0.038  -0.010   0.122   0.041   0.011  -0.133  -0.001  -0.000   0.004  -0.076   0.019  -0.072  -0.004
  0.001  -0.073  -0.000  -0.060   0.002   0.031   0.066  -0.003  -0.034  -0.001   0.000   0.001  -0.005  -0.003   0.014   0.000
 -0.000   0.016   0.000  -0.019   0.003   0.005   0.020  -0.003  -0.006  -0.001   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.064  -0.000  -0.013   0.003   0.021   0.014  -0.003  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000   0.000  -0.008  -0.004  -0.000   0.009   0.004   0.000  -0.000  -0.000   0.000   0.006   0.002  -0.016
  0.001  -0.082  -0.000   0.014   0.005  -0.008  -0.015  -0.006   0.009   0.000   0.000  -0.000   0.015  -0.004   0.014   0.001
  0.000  -0.010  -0.000  -0.009   0.000   0.004   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.002   0.000  -0.003   0.000   0.001   0.003  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.002   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -0.000   0.002   0.001  -0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.010  -0.000   0.052   0.004   0.006  -0.046  -0.004   0.002   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001
  0.000   0.001   0.000   0.010   0.018  -0.007  -0.009  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.001   0.004
  0.000   0.008   0.000   0.083  -0.000  -0.029  -0.079  -0.001   0.028   0.002   0.000  -0.001  -0.003   0.003   0.001   0.001
  0.000  -0.003  -0.000   0.015   0.022  -0.004  -0.015  -0.017   0.004   0.000   0.000  -0.000  -0.001  -0.002   0.003  -0.000
  0.000  -0.007  -0.000  -0.030   0.000   0.022   0.029   0.000  -0.020  -0.001  -0.000   0.000   0.003   0.000   0.004   0.003
  0.000  -0.004  -0.000   0.016   0.020  -0.004  -0.015  -0.015   0.004   0.000   0.000  -0.000   0.000  -0.002   0.001   0.001
 -0.000  -0.018  -0.000  -0.094  -0.005   0.051   0.091   0.005  -0.045  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.003  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -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  -0.000  -0.003  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -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  -0.008  -0.000   0.006   0.006   0.000  -0.003  -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  -0.000   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  -0.004  -0.000   0.002   0.001   0.002  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.002   0.000   0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
  0.000   0.002   0.000   0.001   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.006   0.000  -0.000   0.001
 -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.007  -0.000   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001   0.000   0.004   0.001   0.006  -0.004  -0.001  -0.007   0.000   0.000   0.000   0.009  -0.000   0.002   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.000   0.004  -0.002  -0.001  -0.004   0.000   0.000   0.000   0.006  -0.000   0.001   0.001
  0.000  -0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -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  -0.000   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
 -0.000  -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  -0.000   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  -0.000  -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   0.000   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   0.000   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   0.000  -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   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -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
  0.000  -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   0.000  -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  -0.000  -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   0.000
 -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  -0.000  -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  -0.000  -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  -0.000   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   0.000  -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  -0.000   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      0.3059: real time      0.3066
    STRESS:  cpu time      2.7981: real time      2.8047
    FORCOR:  cpu time      0.4813: real time      0.4824
    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  1021.52126  1021.52126  1021.52126
  Ewald    1911.97103  -831.37103 -7156.36210  -880.60808   969.52558  -697.08146
  Hartree 24771.33671 22097.98103 16824.20184  -761.93234   815.57032  -814.01231
  E(xc)   -4578.14779 -4578.49606 -4577.15831    -0.39820     0.17580    -0.35476
  Local  -42103.80322-36658.51258-25091.89654  1634.51606 -1779.52348  1514.42603
  n-local   446.45920   437.51888   426.45460     8.62979    -3.22118     2.85226
  augment  3754.73598  3747.92836  3757.18191     1.34204    -0.72584    -0.94957
  Kinetic 14775.09377 14763.18115 14795.44564    -1.42484    -1.82230    -4.97522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.83307    -0.24900    -0.61171     0.12442    -0.02110    -0.09502
  in kB      -0.59564    -0.17803    -0.43737     0.08896    -0.01509    -0.06794
  external pressure =       -0.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2240.81
      direct lattice vectors                 reciprocal lattice vectors
    13.791560923  0.128916690  0.177094763     0.072129593  0.041707148 -0.000883242
    -6.775612717 11.715808549 -0.101013711    -0.000795718  0.084896014  0.000167571
     0.183685317 -0.025509372 13.796017671    -0.000931729  0.000086224  0.072497250

  length of vectors
    13.793300357 13.534374807 13.797264026     0.083324333  0.084899909  0.072503288


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.709E+02 0.862E+03   -.143E+03 -.763E+02 -.860E+03   -.168E+01 0.546E+01 -.140E+01
   0.322E+02 0.389E+03 0.162E+03   -.355E+02 -.390E+03 -.160E+03   0.338E+01 0.666E+00 -.223E+01
   -.622E+02 -.280E+03 -.144E+03   0.619E+02 0.291E+03 0.145E+03   0.341E+00 -.106E+02 -.117E+01
   -.838E+03 -.506E+03 0.109E+03   0.846E+03 0.512E+03 -.109E+03   -.790E+01 -.588E+01 -.306E+00
   0.182E+03 0.227E+03 -.231E+03   -.182E+03 -.228E+03 0.228E+03   -.951E+00 0.884E+00 0.304E+01
   0.580E+01 -.355E+03 -.297E+03   -.881E+01 0.355E+03 0.300E+03   0.300E+01 0.891E+00 -.225E+01
   -.270E+03 -.111E+03 0.263E+03   0.272E+03 0.113E+03 -.264E+03   -.191E+01 -.208E+01 0.786E+00
   0.500E+01 0.317E+03 0.346E+03   -.151E+02 -.311E+03 -.338E+03   0.100E+02 -.663E+01 -.806E+01
   0.251E+02 0.317E+03 0.199E+03   -.243E+02 -.315E+03 -.198E+03   -.846E+00 -.210E+01 -.607E+00
   -.121E+03 -.213E+03 0.205E+03   0.121E+03 0.207E+03 -.208E+03   0.444E+00 0.640E+01 0.272E+01
   0.672E+02 0.315E+03 0.920E+02   -.548E+02 -.318E+03 -.945E+02   -.124E+02 0.253E+01 0.246E+01
   -.224E+03 -.749E+02 -.216E+03   0.231E+03 0.685E+02 0.213E+03   -.701E+01 0.638E+01 0.270E+01
   0.173E+02 -.265E+03 -.117E+03   -.218E+02 0.262E+03 0.117E+03   0.443E+01 0.298E+01 0.131E+00
   0.228E+03 -.190E+02 0.287E+03   -.228E+03 0.239E+02 -.278E+03   -.476E+00 -.485E+01 -.828E+01
   -.257E+03 -.135E+03 0.214E+03   0.256E+03 0.136E+03 -.221E+03   0.136E+01 -.683E+00 0.655E+01
   -.393E+01 0.205E+03 0.325E+03   0.754E+01 -.210E+03 -.327E+03   -.356E+01 0.520E+01 0.180E+01
   -.285E+03 0.123E+03 -.239E+03   0.284E+03 -.127E+03 0.243E+03   0.102E+01 0.359E+01 -.347E+01
   -.217E+03 0.715E+02 -.257E+03   0.216E+03 -.745E+02 0.250E+03   0.788E+00 0.312E+01 0.658E+01
   0.401E+03 -.244E+03 0.250E+03   -.402E+03 0.249E+03 -.237E+03   0.144E+01 -.551E+01 -.138E+02
   0.300E+03 -.965E+02 0.157E+03   -.291E+03 0.947E+02 -.165E+03   -.897E+01 0.184E+01 0.835E+01
   -.361E+01 -.325E+03 -.367E+03   -.767E+01 0.325E+03 0.369E+03   0.113E+02 -.231E+00 -.185E+01
   0.228E+03 0.181E+03 -.231E+03   -.229E+03 -.173E+03 0.237E+03   0.148E+01 -.774E+01 -.545E+01
   0.895E+02 -.288E+03 -.362E+03   -.886E+02 0.283E+03 0.349E+03   -.965E+00 0.445E+01 0.129E+02
   0.111E+03 0.708E+02 -.132E+03   -.113E+03 -.698E+02 0.137E+03   0.192E+01 -.110E+01 -.527E+01
   0.124E+03 0.716E+02 -.979E+02   -.120E+03 -.739E+02 0.947E+02   -.408E+01 0.244E+01 0.336E+01
   -.456E+02 -.655E+02 -.114E+03   0.505E+02 0.674E+02 0.110E+03   -.505E+01 -.194E+01 0.416E+01
   0.147E+03 -.126E+03 0.903E+02   -.150E+03 0.127E+03 -.859E+02   0.400E+01 -.182E+01 -.461E+01
   0.775E+02 -.756E+02 0.130E+03   -.785E+02 0.761E+02 -.136E+03   0.999E+00 -.560E+00 0.590E+01
   -.643E+02 0.119E+03 -.125E+03   0.630E+02 -.120E+03 0.131E+03   0.127E+01 0.736E+00 -.558E+01
   -.525E+02 0.131E+03 -.125E+03   0.495E+02 -.129E+03 0.120E+03   0.314E+01 -.146E+01 0.486E+01
   -.777E+02 0.748E+02 -.940E+02   0.767E+02 -.758E+02 0.929E+02   0.102E+01 0.104E+01 0.114E+01
   -.198E+02 0.195E+03 0.715E+02   0.210E+02 -.188E+03 -.688E+02   -.130E+01 -.694E+01 -.287E+01
   -.126E+03 -.183E+03 0.410E+02   0.126E+03 0.188E+03 -.379E+02   0.160E+00 -.523E+01 -.308E+01
   -.132E+03 -.547E+02 0.831E+02   0.133E+03 0.519E+02 -.829E+02   -.957E+00 0.293E+01 -.204E+00
   0.125E+03 -.176E+02 -.939E+02   -.119E+03 0.125E+02 0.928E+02   -.605E+01 0.541E+01 0.118E+01
   0.578E+02 -.908E+02 0.860E+02   -.564E+02 0.900E+02 -.919E+02   -.147E+01 0.864E+00 0.621E+01
   0.736E+02 0.905E+02 -.442E+02   -.717E+02 -.859E+02 0.462E+02   -.199E+01 -.481E+01 -.206E+01
   -.150E+03 0.213E+03 -.132E+03   0.190E+03 -.211E+03 0.134E+03   -.398E+02 -.205E+01 -.181E+01
   -.174E+03 0.198E+03 -.161E+03   0.192E+03 -.215E+03 0.158E+03   -.172E+02 0.173E+02 0.339E+01
   0.407E+02 -.119E+03 -.360E+03   -.205E+02 0.133E+03 0.384E+03   -.202E+02 -.137E+02 -.241E+02
   0.369E+02 -.182E+03 0.359E+03   -.227E+02 0.186E+03 -.387E+03   -.142E+02 -.356E+01 0.286E+02
   -.195E+03 0.167E+03 0.247E+03   0.219E+03 -.139E+03 -.263E+03   -.237E+02 -.286E+02 0.160E+02
   0.792E+02 -.164E+03 -.308E+03   -.584E+02 0.186E+03 0.327E+03   -.208E+02 -.216E+02 -.195E+02
   -.751E+02 -.109E+03 0.249E+03   0.952E+02 0.884E+02 -.267E+03   -.201E+02 0.209E+02 0.180E+02
   0.562E+02 -.207E+03 -.214E+03   -.270E+02 0.228E+03 0.221E+03   -.293E+02 -.210E+02 -.725E+01
   0.264E+03 -.230E+03 0.284E+03   -.285E+03 0.246E+03 -.293E+03   0.204E+02 -.164E+02 0.887E+01
   0.141E+03 -.170E+03 0.510E+02   -.152E+03 0.190E+03 -.422E+02   0.113E+02 -.198E+02 -.886E+01
   -.185E+03 -.948E+01 -.375E+03   0.190E+03 -.612E+01 0.401E+03   -.491E+01 0.156E+02 -.264E+02
   -.829E+02 -.128E+03 0.348E+03   0.104E+03 0.115E+03 -.371E+03   -.208E+02 0.131E+02 0.232E+02
   0.101E+03 0.156E+03 -.368E+03   -.126E+03 -.146E+03 0.389E+03   0.255E+02 -.974E+01 -.217E+02
   0.373E+02 -.212E+03 0.242E+03   -.593E+02 0.204E+03 -.258E+03   0.221E+02 0.776E+01 0.167E+02
   0.145E+03 0.160E+03 -.423E+03   -.168E+03 -.151E+03 0.451E+03   0.228E+02 -.871E+01 -.290E+02
   -.934E+02 0.503E+02 0.140E+03   0.732E+02 -.555E+02 -.143E+03   0.203E+02 0.521E+01 0.316E+01
   0.817E+02 0.114E+03 -.325E+03   -.953E+02 -.994E+02 0.351E+03   0.137E+02 -.147E+02 -.259E+02
   0.965E+02 0.146E+03 0.463E+03   -.101E+03 -.153E+03 -.489E+03   0.460E+01 0.648E+01 0.262E+02
   -.142E+03 -.973E+02 -.194E+03   0.140E+03 0.973E+02 0.214E+03   0.249E+01 0.520E-01 -.202E+02
   -.900E+01 -.213E+03 -.818E+02   0.159E+01 0.218E+03 0.887E+02   0.742E+01 -.506E+01 -.693E+01
   0.312E+03 0.121E+03 0.157E+03   -.331E+03 -.150E+03 -.165E+03   0.197E+02 0.295E+02 0.842E+01
   0.270E+02 0.507E+03 -.982E+02   -.160E+02 -.535E+03 0.116E+03   -.111E+02 0.289E+02 -.177E+02
   -.129E+03 0.579E+02 0.374E+02   0.103E+03 -.610E+02 -.321E+02   0.262E+02 0.312E+01 -.532E+01
   0.316E+03 0.483E+01 0.111E+03   -.333E+03 -.303E+02 -.109E+03   0.167E+02 0.255E+02 -.172E+01
   -.408E+02 0.410E+03 -.111E+03   0.623E+02 -.434E+03 0.134E+03   -.215E+02 0.234E+02 -.225E+02
   0.345E+03 -.165E+03 -.123E+03   -.368E+03 0.154E+03 0.151E+03   0.234E+02 0.107E+02 -.285E+02
   -.141E+03 0.358E+03 0.609E+02   0.170E+03 -.375E+03 -.576E+02   -.287E+02 0.173E+02 -.335E+01
   0.116E+03 -.397E+03 0.362E+02   -.141E+03 0.412E+03 -.570E+02   0.245E+02 -.143E+02 0.208E+02
   -.394E+03 0.637E+02 -.379E+02   0.420E+03 -.495E+02 0.268E+02   -.256E+02 -.142E+02 0.111E+02
   0.202E+03 -.328E+03 -.415E+02   -.238E+03 0.341E+03 0.410E+02   0.363E+02 -.126E+02 0.549E+00
   0.912E+02 -.373E+03 0.982E+01   -.119E+03 0.390E+03 -.239E+02   0.276E+02 -.170E+02 0.141E+02
   -.365E+03 -.282E+03 -.219E+03   0.382E+03 0.299E+03 0.236E+03   -.168E+02 -.168E+02 -.164E+02
   -.273E+03 -.106E+03 -.133E+03   0.287E+03 0.135E+03 0.129E+03   -.146E+02 -.293E+02 0.419E+01
   0.316E+03 0.307E+03 -.437E+01   -.325E+03 -.335E+03 -.735E+01   0.933E+01 0.281E+02 0.118E+02
   0.860E+02 0.257E+03 0.853E+02   -.862E+02 -.266E+03 -.919E+02   0.203E+00 0.897E+01 0.664E+01
   0.290E+02 0.168E+03 0.174E+03   -.493E+02 -.157E+03 -.172E+03   0.203E+02 -.116E+02 -.139E+01
   -.106E+03 -.259E+03 -.225E+03   0.116E+03 0.268E+03 0.233E+03   -.101E+02 -.945E+01 -.843E+01
   -.484E+02 -.315E+03 -.470E+03   0.482E+02 0.328E+03 0.493E+03   0.218E+00 -.134E+02 -.228E+02
   0.207E+03 0.182E+03 -.359E+03   -.235E+03 -.168E+03 0.384E+03   0.286E+02 -.133E+02 -.246E+02
   -.132E+03 0.378E+03 0.355E+03   0.122E+03 -.398E+03 -.383E+03   0.102E+02 0.203E+02 0.284E+02
   -.196E+03 -.226E+03 0.324E+03   0.201E+03 0.211E+03 -.353E+03   -.461E+01 0.145E+02 0.294E+02
   0.136E+03 0.296E+03 -.363E+03   -.152E+03 -.302E+03 0.392E+03   0.166E+02 0.612E+01 -.289E+02
   0.599E+02 0.434E+03 0.275E+03   -.610E+02 -.456E+03 -.288E+03   0.116E+01 0.213E+02 0.127E+02
   0.161E+03 0.868E+02 -.273E+03   -.178E+03 -.956E+02 0.307E+03   0.171E+02 0.884E+01 -.335E+02
   -.160E+03 -.136E+03 0.347E+03   0.178E+03 0.117E+03 -.373E+03   -.182E+02 0.195E+02 0.258E+02
   -.317E+03 -.681E+02 0.472E+03   0.334E+03 0.676E+02 -.496E+03   -.169E+02 0.443E+00 0.246E+02
   0.548E+01 -.127E+03 -.394E+03   0.186E+02 0.134E+03 0.423E+03   -.242E+02 -.620E+01 -.282E+02
   0.803E+02 0.219E+03 0.498E+03   -.862E+02 -.229E+03 -.523E+03   0.591E+01 0.949E+01 0.256E+02
   0.272E+03 -.994E+02 0.295E+03   -.264E+03 0.120E+03 -.311E+03   -.887E+01 -.212E+02 0.166E+02
   -.197E+03 0.654E+02 -.140E+03   0.190E+03 -.863E+02 0.125E+03   0.670E+01 0.210E+02 0.151E+02
   0.244E+03 -.683E+02 0.342E+03   -.244E+03 0.967E+02 -.361E+03   0.471E+00 -.285E+02 0.190E+02
   0.734E+02 0.250E+02 0.308E+03   -.562E+02 -.527E+01 -.323E+03   -.173E+02 -.198E+02 0.153E+02
   -.138E+03 -.293E+02 -.354E+03   0.130E+03 0.957E+01 0.381E+03   0.785E+01 0.197E+02 -.274E+02
   -.240E+03 0.993E+02 -.281E+03   0.242E+03 -.128E+03 0.291E+03   -.181E+01 0.284E+02 -.972E+01
   0.334E+03 -.344E+03 0.145E+03   -.355E+03 0.360E+03 -.154E+03   0.207E+02 -.163E+02 0.931E+01
   0.123E+03 -.482E+03 0.229E+02   -.122E+03 0.503E+03 -.254E+02   -.107E+01 -.218E+02 0.250E+01
   0.497E+02 0.141E+03 -.230E+03   -.419E+02 -.133E+03 0.225E+03   -.784E+01 -.871E+01 0.525E+01
   -.263E+03 0.486E+01 -.173E+03   0.275E+03 0.472E+01 0.173E+03   -.116E+02 -.961E+01 -.167E+00
   0.157E+03 0.193E+03 -.527E+02   -.165E+03 -.193E+03 0.259E+02   0.784E+01 0.235E+00 0.269E+02
   0.263E+03 0.183E+03 -.894E+02   -.282E+03 -.196E+03 0.679E+02   0.183E+02 0.128E+02 0.215E+02
   -.207E+03 -.372E+02 -.619E+02   0.209E+03 0.409E+02 0.361E+02   -.224E+01 -.371E+01 0.259E+02
   -.330E+03 -.523E+02 -.823E+01   0.350E+03 0.699E+02 -.178E+02   -.201E+02 -.176E+02 0.261E+02
   0.112E+03 -.191E+03 -.503E+02   -.119E+03 0.199E+03 0.227E+02   0.725E+01 -.827E+01 0.277E+02
   0.354E+03 0.364E+02 -.429E+01   -.368E+03 -.482E+02 0.328E+02   0.145E+02 0.118E+02 -.286E+02
   -.123E+03 0.342E+03 0.120E+02   0.126E+03 -.359E+03 0.129E+02   -.314E+01 0.172E+02 -.250E+02
   0.139E+03 -.716E+01 0.205E+03   -.136E+03 0.718E+01 -.201E+03   -.339E+01 -.234E-01 -.373E+01
   0.273E+03 0.423E+02 0.103E+02   -.298E+03 -.565E+02 -.130E+02   0.251E+02 0.143E+02 0.267E+01
   -.254E+03 0.272E+03 -.907E+02   0.266E+03 -.284E+03 0.985E+02   -.118E+02 0.120E+02 -.783E+01
   -.121E+03 0.516E+03 -.136E+02   0.125E+03 -.545E+03 0.188E+02   -.341E+01 0.290E+02 -.524E+01
   -.131E+03 -.270E+03 -.145E+02   0.134E+03 0.273E+03 0.427E+02   -.369E+01 -.266E+01 -.284E+02
   -.271E+03 -.244E+03 0.112E+03   0.292E+03 0.256E+03 -.912E+02   -.205E+02 -.118E+02 -.204E+02
   0.617E+02 -.917E+01 -.940E+02   -.716E+02 -.172E+01 0.968E+02   0.991E+01 0.109E+02 -.279E+01
 -----------------------------------------------------------------------------------------------
   -.166E+02 -.349E+02 0.996E+01   -.341E-12 0.111E-11 -.142E-12   0.168E+02 0.347E+02 -.102E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96679      7.97062      6.97563        -0.011760     -0.002958      0.015009
     -1.38783      5.09658      7.49255         0.003860      0.035478     -0.006902
     -1.49259      2.74669      1.37539         0.043676      0.030503     -0.007372
      4.32803      8.80754      8.01922        -0.041172     -0.009540     -0.007917
      3.96281      3.84592      6.09034        -0.028404     -0.000266     -0.035299
     -1.23925     10.35738     10.66010        -0.009869     -0.024786      0.042213
      8.51432      6.64106      3.17433         0.008357      0.016955     -0.006341
      8.47611      1.46898      3.16044        -0.035392     -0.021743     -0.017626
      8.60830      9.03047     12.54235        -0.022496      0.007177      0.010634
     -3.88816     11.49679     12.20012         0.039335     -0.008127     -0.024037
      5.59979      8.77596     12.58210         0.018170      0.033495      0.003072
     -5.22250      9.17648      1.74294        -0.001825     -0.022308     -0.009333
      1.71585      2.83055      1.53417        -0.052878     -0.023927     -0.002061
     -1.23544      2.58687     12.18981         0.024545      0.041603     -0.007792
     10.01189      4.14867      3.36251         0.022749      0.030799      0.014113
      5.50889      1.46821      2.74729         0.052669     -0.025534     -0.033555
      1.74890      5.13336     10.49163         0.074941      0.052983     -0.031830
      8.53309      1.30347      6.05088        -0.072809      0.042659      0.011230
     -1.23111     10.38946      7.56769         0.037775     -0.018322     -0.018684
      5.56646      6.75666      3.22094        -0.002090      0.050296      0.040729
      1.72303     10.47616     10.99526        -0.000130      0.022491      0.013768
     -2.73285      7.75081     10.59395         0.040355     -0.019638      0.026886
      8.48618      6.40744      6.36074        -0.019751     -0.040587      0.009798
     -1.26881      5.12340     10.62752        -0.031544     -0.009870      0.003235
      5.51592      1.35280      5.99771         0.031667     -0.000957     -0.002297
      5.46918      6.42232      6.46515         0.019275      0.022300      0.027803
     -2.88070      7.66607      7.41326         0.024235     -0.038307     -0.006812
      3.96689      4.16689      2.93329        -0.034120     -0.043789      0.051027
      3.34696      7.87495     10.87491        -0.047769     -0.033300     -0.030344
     10.11419      3.97807      6.43697         0.001013      0.040745     -0.006028
      3.03395      0.12496      1.71424         0.013839      0.019020     -0.018886
      1.50633      5.00141      7.32169        -0.007870     -0.003365     -0.001135
      1.86217     10.45341      7.75227        -0.028389     -0.122631      0.142405
      2.01317      2.67572     12.23663        -0.024790     -0.011117      0.004464
      5.39229      9.37278      1.88744         0.017108      0.033467      0.002849
      4.30299     11.60639     12.21016        -0.037995     -0.000567      0.012338
     10.92773      0.26715      1.54399         0.016287     -0.022062     -0.016034
     12.17157      1.11930      1.55701        -0.002607     -0.006954      0.004973
     -1.32645      8.73627     10.49426        -0.017732      0.012088     -0.012104
      0.14774      5.41704     11.11278         0.004685      0.012198      0.010412
     -1.88444      6.51969      6.87536        -0.012876      0.003657      0.015313
      1.86764      6.39117      6.89553         0.002432     -0.040677     -0.011597
      6.89016      1.83029      6.44914         0.041051      0.005305     -0.017673
      5.07349     10.34778     11.91617         0.005715     -0.025088     -0.003990
      6.80606      9.83240      2.05664        -0.039913     -0.008341      0.004086
     -5.27300     10.49340     12.03722        -0.001545      0.001638     -0.009626
      8.72294      2.99464      3.52763        -0.004904     -0.019404      0.005589
      4.88687      5.00133      6.80321        -0.012814     -0.018923     -0.000503
      4.86305      3.08406      2.36754        -0.009872      0.018611     -0.003683
      2.32892      8.86707     11.38979         0.021825     -0.010452      0.014233
      0.52874      9.81966      7.20043         0.032306     -0.007569      0.023635
      9.11144      4.92406      7.09367        -0.016049      0.016329     -0.000096
      0.48841      2.53800     12.14978        -0.012256      0.003088     -0.006150
      2.30063      1.36579      2.25923        -0.000284      0.009608     -0.001733
      7.05036      6.54621      2.45499         0.015981     -0.001069     -0.002669
     11.37178      3.32933      2.73031        -0.006545      0.003395     -0.000052
     -2.48663     10.92623     11.44441        -0.011654      0.003535      0.006784
     -1.69114      3.69040     10.89558         0.014000     -0.019590      0.012343
     11.40120      4.00606      7.35922         0.001816     -0.009276      0.017948
      4.51489      7.38592      7.22999         0.006435     -0.010141      0.005785
     -1.59900     11.69836      6.44822         0.011939     -0.032796      0.017289
      4.45369      7.63067     11.86653         0.005797     -0.003972      0.015778
      4.91090      8.37457      2.92040         0.007319     -0.004720     -0.004517
      4.50620      0.21102      2.14116         0.013545      0.017731     -0.004971
     -4.16468      7.55767      6.60918         0.023178      0.017140      0.003391
      2.47741      3.86547     11.37290         0.005765      0.028201     -0.012967
      2.51868      4.05142      2.52582         0.053601      0.014940      0.006594
      2.94353     11.62610     11.54993         0.000914      0.001067      0.011706
      8.98060      8.17222      3.12966        -0.007199     -0.012968     -0.011732
      8.90159      0.06773      7.23965         0.004799      0.093469     -0.035630
      2.41027      3.97858      6.56439         0.007650     -0.007597      0.004657
     -4.11286      8.18399     11.41646        -0.019087      0.003162     -0.005416
      9.71317      0.89760      2.14291        -0.018196      0.019964      0.019695
      0.03909      3.01353      1.63524        -0.002460     -0.003298     -0.008291
      0.13534     10.76736     11.42184        -0.001836     -0.014159     -0.008703
     -2.26020      6.11506     11.13903        -0.017649      0.037262     -0.001982
      0.05328      4.66044      6.84477        -0.003738     -0.006352      0.011108
      2.98506      9.44624      7.26855         0.020900      0.003883      0.017694
      4.47905      2.39700      6.59793        -0.013600     -0.011236      0.004339
      7.16609      8.35297     12.22361        -0.004190      0.012366     -0.005425
      4.43304     10.65567      2.20743         0.018257     -0.012800      0.000685
      2.64640      1.42689     11.68054         0.016713     -0.019172     -0.000107
      9.58569      5.60412      2.58660        -0.008699     -0.005368      0.006879
      6.84277      6.57132      7.06948        -0.027892     -0.008601     -0.019136
      7.14436      1.22901      2.32616         0.002568      0.011865      0.037537
     -2.15663      8.97104      7.10850        -0.010056     -0.005855      0.005011
      2.70252      6.58027     10.43973        -0.014790      0.000897      0.010690
      4.44404      5.56230      2.63014        -0.004045      0.007512     -0.016082
     11.86543      1.13085     12.00860         0.002855     -0.006151     -0.008233
     -4.37063     10.61963      2.24197        -0.007563     -0.022319      0.011022
      9.65233      2.54270      6.50644        -0.008123     -0.038609      0.009185
     11.95886      3.21394     13.88301         0.009775     -0.013860     -0.001112
     -1.18419     10.96756      9.13677         0.001185      0.012697      0.003998
     -1.17278      5.26999      9.06146         0.007311      0.008094     -0.037052
      4.00803      8.49382      9.57187         0.004145      0.018319     -0.003612
      5.34894      1.40366      4.50861        -0.014653     -0.011403      0.000075
      4.99964      8.94496      0.49055         0.011686      0.004718      0.005723
      2.96756      0.11742      0.20814        -0.017426      0.002708     -0.000695
     10.54503      4.44526      5.07527        -0.002137     -0.006326     -0.016927
      5.34449      6.67432      4.99741        -0.004670      0.000719     -0.011518
     -3.13981      7.40772      8.86664        -0.011819      0.001725     -0.041360
      1.63046      4.68275      8.79057        -0.004444      0.009511     -0.015035
      4.03433      4.01244      4.51255        -0.006998     -0.004864     -0.004519
      3.94131     11.55715     13.78392         0.018388      0.013200      0.008803
     -4.98930      8.72193      0.12517        -0.012760      0.015559     -0.005275
      8.60033      0.58355      4.50411         0.012075     -0.004737     -0.022712
      1.91343     10.49702      9.24041         0.008172      0.005302     -0.108429
      2.43520      2.97925     13.67402         0.003423      0.003779      0.009394
      8.21083      6.21266      4.72442        -0.003926      0.003137     -0.002332
 -----------------------------------------------------------------------------------
    total drift:                                0.180482     -0.219410     -0.264009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75522826 eV

  energy  without entropy=    -1002.75522826  energy(sigma->0) =    -1002.75522826
 
 d Force =-0.4066656E-03[-0.210E-02, 0.128E-02]  d Energy =-0.6031858E-03 0.197E-03
 d Force = 0.2148804E+01[ 0.214E+01, 0.216E+01]  d Ewald  = 0.1744910E+01 0.404E+00


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


    POTLOK:  cpu time      2.5823: real time      2.5884


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


 stress matrix after NEB project (eV)
     -0.83307      0.12128     -0.09502
      0.12442     -0.24900     -0.02250
     -0.09470     -0.02110     -0.61171
  FORCES: max atom, RMS     0.190062    0.040928
  FORCE total and by dimension    0.427299    0.142405
  Stress total and by dimension    1.085965    0.833065
 Conjugate gradient step on ions:
 trial-energy change:    0.000603  1 .order    0.000474   -0.001395    0.002342
  (g-gl).g = 0.194E-02      g.g   = 0.174E-02  gl.gl    = 0.311E-02
 g(Force)  = 0.163E-02   g(Stress)= 0.116E-03 ortho     =-0.194E-03
 gamma     =   0.62373
 trial     =   0.85907
 opt step  =   0.28129  (harmonic =   0.32067) maximal distance =0.00063097
 next E    = -1002.756055   (d E  =  -0.00022)


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


    WAVPRE:  cpu time      0.0192: real time      0.0195
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44854.70 KBytes
  max/ min on nodes  :       1652.03        956.82

    ORTHCH:  cpu time      0.1779: real time      0.1783
    POTLOK:  cpu time      2.5989: real time      2.6050
    EDDIAG:  cpu time      0.6108: real time      0.6123
     LOOP+:  cpu time    767.4573: real time    769.4249


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      3.4483: real time      3.4564
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4556: real time      3.4638

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1053313E-02  (-0.3728808E-01)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651890 magnetization       0.0633029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63700.14724605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02440973
  PAW double counting   =     84679.83801158   -92113.90326923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.36429741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75417492 eV

  energy without entropy =    -1002.75417492  energy(sigma->0) =    -1002.75417492


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




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


    TRIAL :  cpu time      3.5610: real time      3.5694
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5620: real time      3.5708

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.2145512E-02  (-0.2145514E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651890 magnetization       0.0633029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63700.14724605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02440973
  PAW double counting   =     84679.83801158   -92113.90326923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.36644292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75632043 eV

  energy without entropy =    -1002.75632043  energy(sigma->0) =    -1002.75632043


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




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


    TRIAL :  cpu time      3.9335: real time      3.9428
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.9348: real time      3.9445

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.1400820E-03  (-0.1400815E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651890 magnetization       0.0633029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63700.14724605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02440973
  PAW double counting   =     84679.83801158   -92113.90326923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.36658300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75646051 eV

  energy without entropy =    -1002.75646051  energy(sigma->0) =    -1002.75646051


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




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


    TRIAL :  cpu time      3.7787: real time      3.7876
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7796: real time      3.7890

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1226140E-04  (-0.1226085E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.0651890 magnetization       0.0633029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63700.14724605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02440973
  PAW double counting   =     84679.83801158   -92113.90326923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.36659526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75647277 eV

  energy without entropy =    -1002.75647277  energy(sigma->0) =    -1002.75647277


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




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


    TRIAL :  cpu time      3.9869: real time      3.9964
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      4.1467: real time      4.1569

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2601038E-05  (-0.2601102E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0708549 magnetization       0.0630383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63700.14724605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02440973
  PAW double counting   =     84679.83801158   -92113.90326923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.36659786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75647537 eV

  energy without entropy =    -1002.75647537  energy(sigma->0) =    -1002.75647537


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




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


    POTLOK:  cpu time      0.5029: real time      0.5041
    SETDIJ:  cpu time      2.0023: real time      2.0070
    TRIAL :  cpu time      2.2419: real time      2.2475
    CORREC:  cpu time      3.5913: real time      3.6000
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      8.4897: real time      8.5106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130851E-02  (-0.1671848E-03)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0739875 magnetization       0.0630407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63690.68403567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.48421863
  PAW double counting   =     84699.22243133   -92133.81977860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.75639667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75534452 eV

  energy without entropy =    -1002.75534452  energy(sigma->0) =    -1002.75534452


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4877
    SETDIJ:  cpu time      2.1144: real time      2.1194
    TRIAL :  cpu time      2.2661: real time      2.2717
    CORREC:  cpu time     14.2530: real time     14.2877
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time     19.2712: real time     19.3185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1735992E-03  (-0.6572689E-04)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0752928 magnetization       0.0631098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63691.45731544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51900955
  PAW double counting   =     84699.50994040   -92134.39608598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.72928310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75551812 eV

  energy without entropy =    -1002.75551812  energy(sigma->0) =    -1002.75551812


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




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


    POTLOK:  cpu time      0.5078: real time      0.5102
    SETDIJ:  cpu time      2.1096: real time      2.1150
    TRIAL :  cpu time      2.2144: real time      2.2205
    CORREC:  cpu time      3.5541: real time      3.5637
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      8.5452: real time      8.5697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328181E-03  (-0.2265663E-03)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0836799 magnetization       0.0630129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63697.64140645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92233707
  PAW double counting   =     84687.40740638   -92121.40177175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.84043265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75565094 eV

  energy without entropy =    -1002.75565094  energy(sigma->0) =    -1002.75565094


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4675
    SETDIJ:  cpu time      2.1313: real time      2.1368
    TRIAL :  cpu time      2.2298: real time      2.2363
    CORREC:  cpu time      3.5347: real time      3.5440
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      8.5088: real time      8.5314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2287667E-03  (-0.1344418E-03)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0877392 magnetization       0.0629352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63697.34151516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89709940
  PAW double counting   =     84688.44634141   -92122.90188303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.65413878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75587971 eV

  energy without entropy =    -1002.75587971  energy(sigma->0) =    -1002.75587971


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      2.1404: real time      2.1459
    TRIAL :  cpu time      2.2383: real time      2.2444
    CORREC:  cpu time      3.5373: real time      3.5469
    CHARGE:  cpu time      0.1756: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      8.5502: real time      8.5736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115946E-03  (-0.5787796E-04)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0876754 magnetization       0.0629247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63696.45833363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.84560078
  PAW double counting   =     84689.24010590   -92123.83596279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.34561802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75599130 eV

  energy without entropy =    -1002.75599130  energy(sigma->0) =    -1002.75599130


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5040: real time      0.5052
    SETDIJ:  cpu time      2.1344: real time      2.1399
    TRIAL :  cpu time      2.2233: real time      2.2296
    CORREC:  cpu time      3.6188: real time      3.6283
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      8.6257: real time      8.6486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2104018E-04  (-0.1529684E-04)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0860078 magnetization       0.0629320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63696.02584824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.81551129
  PAW double counting   =     84690.21804392   -92124.86814660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.69378917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75601234 eV

  energy without entropy =    -1002.75601234  energy(sigma->0) =    -1002.75601234


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4469
    SETDIJ:  cpu time      2.1344: real time      2.1399
    TRIAL :  cpu time      2.2470: real time      2.2531
    CORREC:  cpu time      3.5643: real time      3.5740
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      8.5378: real time      8.5608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1146183E-04  (-0.6863791E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0841616 magnetization       0.0629353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.91703158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80612508
  PAW double counting   =     84690.74619510   -92125.37991984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.80958609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75600088 eV

  energy without entropy =    -1002.75600088  energy(sigma->0) =    -1002.75600088


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      2.1279: real time      2.1336
    TRIAL :  cpu time      2.2387: real time      2.2449
    CORREC:  cpu time      3.5774: real time      3.5868
    CHARGE:  cpu time      0.1499: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      8.5476: real time      8.5707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6651841E-05  (-0.4626768E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0829106 magnetization       0.0629373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.82967265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80082697
  PAW double counting   =     84690.93965644   -92125.51350965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95151180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75599423 eV

  energy without entropy =    -1002.75599423  energy(sigma->0) =    -1002.75599423


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




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


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      2.1106: real time      2.1161
    TRIAL :  cpu time      2.2612: real time      2.2674
    CORREC:  cpu time      3.5439: real time      3.5538
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      8.5158: real time      8.5390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4694302E-05  (-0.3468118E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0819004 magnetization       0.0629384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.77806392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79699874
  PAW double counting   =     84691.13517929   -92125.68278483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.02553527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598953 eV

  energy without entropy =    -1002.75598953  energy(sigma->0) =    -1002.75598953


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




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


    POTLOK:  cpu time      0.5066: real time      0.5080
    SETDIJ:  cpu time      2.1117: real time      2.1172
    TRIAL :  cpu time      2.2578: real time      2.2640
    CORREC:  cpu time      3.5616: real time      3.5713
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      8.5966: real time      8.6200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3539913E-05  (-0.2854080E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0811050 magnetization       0.0629395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.71817359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79304971
  PAW double counting   =     84691.28135097   -92125.80552734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10490220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598599 eV

  energy without entropy =    -1002.75598599  energy(sigma->0) =    -1002.75598599


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




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


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      2.1393: real time      2.1448
    TRIAL :  cpu time      2.2246: real time      2.2311
    CORREC:  cpu time      3.5165: real time      3.5258
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      8.4783: real time      8.5013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2446905E-05  (-0.2389051E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0804323 magnetization       0.0629402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.66786840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78961727
  PAW double counting   =     84691.41082918   -92125.92053348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.16624457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598355 eV

  energy without entropy =    -1002.75598355  energy(sigma->0) =    -1002.75598355


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4525
    SETDIJ:  cpu time      2.1169: real time      2.1223
    TRIAL :  cpu time      2.2655: real time      2.2718
    CORREC:  cpu time      3.5530: real time      3.5626
    CHARGE:  cpu time      0.1772: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      8.5650: real time      8.5884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1643974E-05  (-0.2018098E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0798697 magnetization       0.0629412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.61941264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78640477
  PAW double counting   =     84691.51762422   -92126.01544338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.22337134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598190 eV

  energy without entropy =    -1002.75598190  energy(sigma->0) =    -1002.75598190


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5201: real time      0.5213
    SETDIJ:  cpu time      2.1330: real time      2.1385
    TRIAL :  cpu time      2.2617: real time      2.2682
    CORREC:  cpu time      3.7129: real time      3.7226
    CHARGE:  cpu time      0.1428: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      8.7716: real time      8.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1093998E-05  (-0.1703675E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0793881 magnetization       0.0629420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.57677724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78356997
  PAW double counting   =     84691.60795229   -92126.09707869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27186359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598081 eV

  energy without entropy =    -1002.75598081  energy(sigma->0) =    -1002.75598081


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      2.1588: real time      2.1644
    TRIAL :  cpu time      2.2799: real time      2.2861
    CORREC:  cpu time      3.6458: real time      3.6556
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.6854: real time      8.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7714843E-06  (-0.1464004E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0789722 magnetization       0.0629426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.53868002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.78106889
  PAW double counting   =     84691.68154819   -92126.16336185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.31477170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598004 eV

  energy without entropy =    -1002.75598004  energy(sigma->0) =    -1002.75598004


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      2.1373: real time      2.1428
    TRIAL :  cpu time      2.2434: real time      2.2495
    CORREC:  cpu time      3.6157: real time      3.6255
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      8.5974: real time      8.6209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5542533E-06  (-0.1286861E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0786001 magnetization       0.0629432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.50585706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77891294
  PAW double counting   =     84691.74258895   -92126.21843145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.35140931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597948 eV

  energy without entropy =    -1002.75597948  energy(sigma->0) =    -1002.75597948


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4478
    SETDIJ:  cpu time      2.1383: real time      2.1441
    TRIAL :  cpu time      2.2414: real time      2.2476
    CORREC:  cpu time      3.6110: real time      3.6205
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      8.6103: real time      8.6337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3272144E-06  (-0.1141033E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0782673 magnetization       0.0629433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.47690621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77702774
  PAW double counting   =     84691.79280000   -92126.26310554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.38401160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597915 eV

  energy without entropy =    -1002.75597915  energy(sigma->0) =    -1002.75597915


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5080
    SETDIJ:  cpu time      2.1439: real time      2.1495
    TRIAL :  cpu time      2.2408: real time      2.2473
    CORREC:  cpu time      3.5874: real time      3.5971
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      8.6372: real time      8.6608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1695298E-06  (-0.9996608E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0779689 magnetization       0.0629433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.45248852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77543291
  PAW double counting   =     84691.83440304   -92126.29976833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.41177455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597899 eV

  energy without entropy =    -1002.75597899  energy(sigma->0) =    -1002.75597899


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4863: real time      0.4877
    SETDIJ:  cpu time      2.1440: real time      2.1497
    TRIAL :  cpu time      2.2379: real time      2.2441
    CORREC:  cpu time      3.5831: real time      3.5930
    CHARGE:  cpu time      0.1561: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      8.6087: real time      8.6325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7699418E-07  (-0.8852605E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0777031 magnetization       0.0629431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.43209934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77411322
  PAW double counting   =     84691.86712223   -92126.32762946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.43570202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597891 eV

  energy without entropy =    -1002.75597891  energy(sigma->0) =    -1002.75597891


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      2.1426: real time      2.1481
    TRIAL :  cpu time      2.2442: real time      2.2506
    CORREC:  cpu time      3.6053: real time      3.6148
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      8.6231: real time      8.6463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1071021E-06  (-0.8538035E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0774401 magnetization       0.0629428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41607827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77306674
  PAW double counting   =     84691.89345402   -92126.34956473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45507302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597880 eV

  energy without entropy =    -1002.75597880  energy(sigma->0) =    -1002.75597880


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5169: real time      0.5184
    SETDIJ:  cpu time      2.1640: real time      2.1695
    TRIAL :  cpu time      2.2501: real time      2.2562
    CORREC:  cpu time      3.6603: real time      3.6702
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      8.7354: real time      8.7593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4601316E-07  (-0.8775527E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0771704 magnetization       0.0629422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.40188314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77215328
  PAW double counting   =     84691.91527879   -92126.36650584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.47323831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597876 eV

  energy without entropy =    -1002.75597876  energy(sigma->0) =    -1002.75597876


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4486
    SETDIJ:  cpu time      2.1473: real time      2.1528
    TRIAL :  cpu time      2.2566: real time      2.2628
    CORREC:  cpu time      3.6254: real time      3.6352
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.6288: real time      8.6523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729350E-06  (-0.9085407E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0768806 magnetization       0.0629419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.39013747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77138056
  PAW double counting   =     84691.93521462   -92126.38146516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.48918793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597893 eV

  energy without entropy =    -1002.75597893  energy(sigma->0) =    -1002.75597893


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4562
    SETDIJ:  cpu time      2.1512: real time      2.1569
    TRIAL :  cpu time      2.3953: real time      2.4019
    CORREC:  cpu time      3.6339: real time      3.6438
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      8.7796: real time      8.8034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3741734E-06  (-0.9331417E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0765899 magnetization       0.0629407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.37931783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77069571
  PAW double counting   =     84691.95138397   -92126.39140081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.50555680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597930 eV

  energy without entropy =    -1002.75597930  energy(sigma->0) =    -1002.75597930


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      2.1492: real time      2.1547
    TRIAL :  cpu time      2.2524: real time      2.2589
    CORREC:  cpu time      3.5943: real time      3.6039
    CHARGE:  cpu time      0.1804: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      8.6307: real time      8.6542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5300099E-06  (-0.9197270E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0762687 magnetization       0.0629412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.37331604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77026003
  PAW double counting   =     84691.96748061   -92126.40188566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.51673524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597983 eV

  energy without entropy =    -1002.75597983  energy(sigma->0) =    -1002.75597983


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5295: real time      0.5310
    SETDIJ:  cpu time      2.1381: real time      2.1436
    TRIAL :  cpu time      2.2225: real time      2.2287
    CORREC:  cpu time      3.6100: real time      3.6198
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      8.6713: real time      8.6952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5981419E-06  (-0.8488939E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0760103 magnetization       0.0629391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.36586025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76983936
  PAW double counting   =     84691.97614996   -92126.40185236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.53247360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598043 eV

  energy without entropy =    -1002.75598043  energy(sigma->0) =    -1002.75598043


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4685
    SETDIJ:  cpu time      2.1395: real time      2.1450
    TRIAL :  cpu time      2.2339: real time      2.2399
    CORREC:  cpu time      3.5811: real time      3.5951
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      8.5719: real time      8.5992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5115580E-06  (-0.7863414E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0756832 magnetization       0.0629415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.37062566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76996929
  PAW double counting   =     84691.99207022   -92126.41385869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.53175256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598094 eV

  energy without entropy =    -1002.75598094  energy(sigma->0) =    -1002.75598094


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4753: real time      0.4765
    SETDIJ:  cpu time      2.1272: real time      2.1327
    TRIAL :  cpu time      2.2244: real time      2.2306
    CORREC:  cpu time      3.6048: real time      3.6146
    CHARGE:  cpu time      0.1665: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      8.5995: real time      8.6228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4424364E-06  (-0.6913382E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0754877 magnetization       0.0629388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.36320442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76967925
  PAW double counting   =     84691.99057100   -92126.40034688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55089680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598138 eV

  energy without entropy =    -1002.75598138  energy(sigma->0) =    -1002.75598138


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5081: real time      0.5095
    SETDIJ:  cpu time      2.1425: real time      2.1480
    TRIAL :  cpu time      2.2441: real time      2.2503
    CORREC:  cpu time      3.6199: real time      3.6298
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      8.6586: real time      8.6823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3230525E-06  (-0.5533350E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0752342 magnetization       0.0629404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.37666848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77025167
  PAW double counting   =     84692.00803135   -92126.41646080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.53935189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598171 eV

  energy without entropy =    -1002.75598171  energy(sigma->0) =    -1002.75598171


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      2.1299: real time      2.1355
    TRIAL :  cpu time      2.2351: real time      2.2413
    CORREC:  cpu time      3.5839: real time      3.5933
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      8.5379: real time      8.5613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1614098E-06  (-0.4363371E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0750655 magnetization       0.0629397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.37330535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77017886
  PAW double counting   =     84692.00558124   -92126.40408259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55257049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598187 eV

  energy without entropy =    -1002.75598187  energy(sigma->0) =    -1002.75598187


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      2.1284: real time      2.1339
    TRIAL :  cpu time      2.2430: real time      2.2492
    CORREC:  cpu time      3.5814: real time      3.5911
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      8.5498: real time      8.5731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8007919E-07  (-0.3965518E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0748860 magnetization       0.0629398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.38006453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77051203
  PAW double counting   =     84692.01282080   -92126.40754562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.54992093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598179 eV

  energy without entropy =    -1002.75598179  energy(sigma->0) =    -1002.75598179


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4472
    SETDIJ:  cpu time      2.1151: real time      2.1205
    TRIAL :  cpu time      2.2388: real time      2.2448
    CORREC:  cpu time      3.5822: real time      3.5919
    CHARGE:  cpu time      0.1708: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      8.5538: real time      8.5771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1192529E-06  (-0.3692889E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0747160 magnetization       0.0629396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.38348575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77071421
  PAW double counting   =     84692.01622098   -92126.40557792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55206965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598167 eV

  energy without entropy =    -1002.75598167  energy(sigma->0) =    -1002.75598167


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5355: real time      0.5367
    SETDIJ:  cpu time      2.1209: real time      2.1264
    TRIAL :  cpu time      2.2088: real time      2.2151
    CORREC:  cpu time      3.6449: real time      3.6546
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      8.6816: real time      8.7051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1432491E-06  (-0.3470070E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0745522 magnetization       0.0629392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.38718034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77092687
  PAW double counting   =     84692.01977378   -92126.40423480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55348349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598153 eV

  energy without entropy =    -1002.75598153  energy(sigma->0) =    -1002.75598153


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4776
    SETDIJ:  cpu time      2.1295: real time      2.1351
    TRIAL :  cpu time      2.2207: real time      2.2267
    CORREC:  cpu time      3.5607: real time      3.5703
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      8.5364: real time      8.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1666194E-06  (-0.3305952E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0743931 magnetization       0.0629387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.39061377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77112745
  PAW double counting   =     84692.02296330   -92126.40269926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55497554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598136 eV

  energy without entropy =    -1002.75598136  energy(sigma->0) =    -1002.75598136


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4795: real time      0.4806
    SETDIJ:  cpu time      2.1252: real time      2.1309
    TRIAL :  cpu time      2.2182: real time      2.2243
    CORREC:  cpu time      3.5827: real time      3.5922
    CHARGE:  cpu time      0.1500: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      8.5566: real time      8.5801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1723092E-06  (-0.3174187E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0742383 magnetization       0.0629377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.39389444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77132108
  PAW double counting   =     84692.02586080   -92126.40103004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55645504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598119 eV

  energy without entropy =    -1002.75598119  energy(sigma->0) =    -1002.75598119


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5032: real time      0.5044
    SETDIJ:  cpu time      2.1332: real time      2.1387
    TRIAL :  cpu time      2.2355: real time      2.2416
    CORREC:  cpu time      3.6285: real time      3.6383
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      8.6447: real time      8.6682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1661101E-06  (-0.3041609E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0740887 magnetization       0.0629359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.39703882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77150852
  PAW double counting   =     84692.02844269   -92126.39917982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55793005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598102 eV

  energy without entropy =    -1002.75598102  energy(sigma->0) =    -1002.75598102


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4486
    SETDIJ:  cpu time      2.1224: real time      2.1279
    TRIAL :  cpu time      2.2449: real time      2.2511
    CORREC:  cpu time      3.5797: real time      3.5894
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      8.5400: real time      8.5632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1559383E-06  (-0.2895765E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0739459 magnetization       0.0629332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.40003962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77168899
  PAW double counting   =     84692.03066943   -92126.39714328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55937285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598087 eV

  energy without entropy =    -1002.75598087  energy(sigma->0) =    -1002.75598087


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      2.1165: real time      2.1219
    TRIAL :  cpu time      2.2619: real time      2.2685
    CORREC:  cpu time      3.5854: real time      3.5949
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      8.5648: real time      8.5880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1424487E-06  (-0.2716320E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0738125 magnetization       0.0629297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.40287429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77186094
  PAW double counting   =     84692.03246462   -92126.39489242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56075603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598072 eV

  energy without entropy =    -1002.75598072  energy(sigma->0) =    -1002.75598072


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4482
    SETDIJ:  cpu time      2.0888: real time      2.0942
    TRIAL :  cpu time      2.2434: real time      2.2496
    CORREC:  cpu time      3.5627: real time      3.5724
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      8.5005: real time      8.5238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1318549E-06  (-0.2530086E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0736896 magnetization       0.0629259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.40549933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77202125
  PAW double counting   =     84692.03378617   -92126.39245760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56204754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598059 eV

  energy without entropy =    -1002.75598059  energy(sigma->0) =    -1002.75598059


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5203: real time      0.5216
    SETDIJ:  cpu time      2.1299: real time      2.1356
    TRIAL :  cpu time      2.2460: real time      2.2521
    CORREC:  cpu time      3.6177: real time      3.6272
    CHARGE:  cpu time      0.1501: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.6651: real time      8.6887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1252629E-06  (-0.2358118E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0735766 magnetization       0.0629222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.40789160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77216822
  PAW double counting   =     84692.03464280   -92126.38988461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56323174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598047 eV

  energy without entropy =    -1002.75598047  energy(sigma->0) =    -1002.75598047


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4789: real time      0.4800
    SETDIJ:  cpu time      2.1218: real time      2.1272
    TRIAL :  cpu time      2.2359: real time      2.2420
    CORREC:  cpu time      3.5509: real time      3.5605
    CHARGE:  cpu time      0.1801: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      8.5690: real time      8.5917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1264998E-06  (-0.2245042E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0734705 magnetization       0.0629189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41006073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77230228
  PAW double counting   =     84692.03506942   -92126.38718307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56432469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598034 eV

  energy without entropy =    -1002.75598034  energy(sigma->0) =    -1002.75598034


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4858: real time      0.4871
    SETDIJ:  cpu time      2.1084: real time      2.1138
    TRIAL :  cpu time      2.2229: real time      2.2291
    CORREC:  cpu time      3.5804: real time      3.5901
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      8.5560: real time      8.5792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1219450E-06  (-0.2165320E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0733691 magnetization       0.0629162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41207925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77242764
  PAW double counting   =     84692.03516063   -92126.38436507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56534062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598022 eV

  energy without entropy =    -1002.75598022  energy(sigma->0) =    -1002.75598022


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4998: real time      0.5010
    SETDIJ:  cpu time      2.1198: real time      2.1252
    TRIAL :  cpu time      2.2550: real time      2.2614
    CORREC:  cpu time      3.6215: real time      3.6311
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      8.6406: real time      8.6639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1123553E-06  (-0.2136836E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0732696 magnetization       0.0629145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41400428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77254775
  PAW double counting   =     84692.03495404   -92126.38139547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56629861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598011 eV

  energy without entropy =    -1002.75598011  energy(sigma->0) =    -1002.75598011


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      2.1166: real time      2.1220
    TRIAL :  cpu time      2.2527: real time      2.2589
    CORREC:  cpu time      3.5759: real time      3.5857
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      8.5445: real time      8.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9612995E-07  (-0.2128214E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0731703 magnetization       0.0629136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41590206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77266662
  PAW double counting   =     84692.03452799   -92126.37826940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56721962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598001 eV

  energy without entropy =    -1002.75598001  energy(sigma->0) =    -1002.75598001


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      2.1258: real time      2.1315
    TRIAL :  cpu time      2.2514: real time      2.2576
    CORREC:  cpu time      3.6367: real time      3.6462
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      8.6163: real time      8.6399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7708149E-07  (-0.2131191E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0730703 magnetization       0.0629137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41782949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77278783
  PAW double counting   =     84692.03392596   -92126.37497671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56810399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597993 eV

  energy without entropy =    -1002.75597993  energy(sigma->0) =    -1002.75597993


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4644
    SETDIJ:  cpu time      2.1322: real time      2.1377
    TRIAL :  cpu time      2.2329: real time      2.2391
    CORREC:  cpu time      3.5735: real time      3.5832
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.5541: real time      8.5773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5461334E-07  (-0.2120948E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0729697 magnetization       0.0629144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.41982978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77291392
  PAW double counting   =     84692.03318409   -92126.37151980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56894476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597988 eV

  energy without entropy =    -1002.75597988  energy(sigma->0) =    -1002.75597988


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5095: real time      0.5109
    SETDIJ:  cpu time      2.1200: real time      2.1254
    TRIAL :  cpu time      2.2227: real time      2.2289
    CORREC:  cpu time      3.6404: real time      3.6502
    CHARGE:  cpu time      0.1745: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      8.6682: real time      8.6918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3441528E-07  (-0.2078198E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0728697 magnetization       0.0629156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.42191864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77304563
  PAW double counting   =     84692.03234757   -92126.36794150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56972936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597984 eV

  energy without entropy =    -1002.75597984  energy(sigma->0) =    -1002.75597984


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      2.1080: real time      2.1135
    TRIAL :  cpu time      2.2420: real time      2.2485
    CORREC:  cpu time      3.5294: real time      3.5387
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      8.5176: real time      8.5408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2076558E-07  (-0.1996655E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0727721 magnetization       0.0629170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.42408901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77318253
  PAW double counting   =     84692.03143916   -92126.36429214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57043682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597982 eV

  energy without entropy =    -1002.75597982  energy(sigma->0) =    -1002.75597982


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4787
    SETDIJ:  cpu time      2.0990: real time      2.1045
    TRIAL :  cpu time      2.2474: real time      2.2536
    CORREC:  cpu time      3.5742: real time      3.5840
    CHARGE:  cpu time      0.1596: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      8.5586: real time      8.5823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1667649E-07  (-0.1895544E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0726779 magnetization       0.0629184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.42631443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77332285
  PAW double counting   =     84692.03052478   -92126.36068384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57104562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597981 eV

  energy without entropy =    -1002.75597981  energy(sigma->0) =    -1002.75597981


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4847: real time      0.4858
    SETDIJ:  cpu time      2.1128: real time      2.1184
    TRIAL :  cpu time      2.2648: real time      2.2710
    CORREC:  cpu time      3.6326: real time      3.6425
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      8.6388: real time      8.6625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1805893E-07  (-0.1776233E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0725882 magnetization       0.0629195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.42854719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77346327
  PAW double counting   =     84692.02967829   -92126.35721678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57157384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597979 eV

  energy without entropy =    -1002.75597979  energy(sigma->0) =    -1002.75597979


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4538
    SETDIJ:  cpu time      2.1090: real time      2.1145
    TRIAL :  cpu time      2.2561: real time      2.2623
    CORREC:  cpu time      3.5525: real time      3.5622
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      8.5150: real time      8.5382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2409797E-07  (-0.1646848E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0725034 magnetization       0.0629204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.43076922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77360304
  PAW double counting   =     84692.02882526   -92126.35385282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57200247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597976 eV

  energy without entropy =    -1002.75597976  energy(sigma->0) =    -1002.75597976


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      2.1209: real time      2.1264
    TRIAL :  cpu time      2.2569: real time      2.2630
    CORREC:  cpu time      3.6094: real time      3.6192
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      8.5902: real time      8.6133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3339665E-07  (-0.1520994E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0724235 magnetization       0.0629209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.43292325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77373789
  PAW double counting   =     84692.02814241   -92126.35077587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57237737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597973 eV

  energy without entropy =    -1002.75597973  energy(sigma->0) =    -1002.75597973


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4528
    SETDIJ:  cpu time      2.1584: real time      2.1640
    TRIAL :  cpu time      2.2391: real time      2.2456
    CORREC:  cpu time      3.5719: real time      3.5814
    CHARGE:  cpu time      0.1565: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.5786: real time      8.6021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4311732E-07  (-0.1406846E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0723480 magnetization       0.0629212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.43503079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77386990
  PAW double counting   =     84692.02746057   -92126.34783503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57266080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597969 eV

  energy without entropy =    -1002.75597969  energy(sigma->0) =    -1002.75597969


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5108: real time      0.5123
    SETDIJ:  cpu time      2.1159: real time      2.1214
    TRIAL :  cpu time      2.2202: real time      2.2263
    CORREC:  cpu time      3.6728: real time      3.6827
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      8.6695: real time      8.6931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5138281E-07  (-0.1292806E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0722773 magnetization       0.0629213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.43703837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77399517
  PAW double counting   =     84692.02695234   -92126.34516902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57293622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597964 eV

  energy without entropy =    -1002.75597964  energy(sigma->0) =    -1002.75597964


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4689
    SETDIJ:  cpu time      2.1324: real time      2.1379
    TRIAL :  cpu time      2.2251: real time      2.2312
    CORREC:  cpu time      3.5620: real time      3.5745
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      8.5451: real time      8.5711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6025948E-07  (-0.1195642E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0722109 magnetization       0.0629213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.43898189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77411606
  PAW double counting   =     84692.02650335   -92126.34270349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57313006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597958 eV

  energy without entropy =    -1002.75597958  energy(sigma->0) =    -1002.75597958


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      2.1223: real time      2.1278
    TRIAL :  cpu time      2.2465: real time      2.2530
    CORREC:  cpu time      3.5782: real time      3.5876
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      8.5774: real time      8.6006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6682239E-07  (-0.1110377E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0721484 magnetization       0.0629213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.44081033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77423004
  PAW double counting   =     84692.02612269   -92126.34040684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57333152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597951 eV

  energy without entropy =    -1002.75597951  energy(sigma->0) =    -1002.75597951


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      2.1074: real time      2.1128
    TRIAL :  cpu time      2.2403: real time      2.2466
    CORREC:  cpu time      3.6153: real time      3.6250
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      8.5613: real time      8.5849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7229391E-07  (-0.1037843E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0720888 magnetization       0.0629211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.44258585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77433987
  PAW double counting   =     84692.02584560   -92126.33833205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57346347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597944 eV

  energy without entropy =    -1002.75597944  energy(sigma->0) =    -1002.75597944


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      2.1186: real time      2.1241
    TRIAL :  cpu time      2.2733: real time      2.2797
    CORREC:  cpu time      3.5895: real time      3.5990
    EDDIAG:  cpu time      0.6064: real time      0.6081
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      9.1813: real time      9.2062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7580093E-07  (-0.9707285E-07)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0720322 magnetization       0.0629210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.76564469
  Ewald energy   TEWEN  =     -6074.24426983
  -Hartree energ DENC   =    -63695.44426810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.77444426
  PAW double counting   =     84692.02560449   -92126.33636073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57361574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597936 eV

  energy without entropy =    -1002.75597936  energy(sigma->0) =    -1002.75597936


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


  average scaling for gradient   0.9708


 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 -88.1636       2 -54.4391       3 -51.8169       4 -54.5555       5 -54.7816
       6 -50.7645       7 -50.5841       8 -52.1059       9 -50.2423      10-103.6253
      11-105.1306      12-103.8647      13-104.7654      14-105.3351      15-104.0021
      16-105.1537      17-106.0128      18-105.6876      19-105.9454      20-105.3426
      21-105.4423      22-104.2122      23-105.4622      24 -85.1289      25 -85.4655
      26 -86.1539      27 -85.3606      28 -85.1720      29 -85.5028      30 -85.1308
      31 -83.6991      32 -85.9873      33 -86.0641      34 -84.2067      35 -85.2465
      36 -85.5958      37 -86.2936      38-126.0369      39-122.8721      40-125.3516
      41-126.4962      42-125.7161      43-125.4798      44-125.4476      45-124.9421
      46-122.2398      47-123.5230      48-126.9991      49-125.1804      50-125.4513
      51-126.7940      52-125.2379      53-124.6787      54-124.1712      55-123.0199
      56-123.3408      57-122.5351      58-125.2321      59-126.3554      60-126.9872
      61-125.6020      62-125.3156      63-125.2602      64-124.1582      65-125.3556
      66-124.7648      67-125.0220      68-125.5171      69-122.4850      70-125.9450
      71-126.9754      72-122.4747      73-126.3176      74-123.6027      75-123.0974
      76-124.8244      77-126.8339      78-127.0510      79-126.5875      80-122.7527
      81-126.9725      82-124.0587      83-122.5816      84-125.8879      85-123.6648
      86-125.6653      87-125.7759      88-125.1736      89-125.6068      90-123.8739
      91-125.4705      92-123.6517      93-123.2899      94-126.4808      95-126.7047
      96-125.3477      97-125.3601      98-123.9015      99-124.8760     100-125.8998
     101-125.0586     102-125.9788     103-126.5714     104-127.1439     105-122.3106
     106-123.9293     107-125.9092     108-124.4647     109-123.2117
 
 
 
 E-fermi :  -0.6720     XC(G=0):  -6.8149     alpha+bet : -6.2773

 Fermi energy:        -0.6720032763

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7365      1.00000
      2    -140.5031      1.00000
      3    -140.3854      1.00000
      4    -138.0389      1.00000
      5    -137.7430      1.00000
      6    -136.6959      1.00000
      7    -136.5105      1.00000
      8    -136.1768      1.00000
      9    -115.5113      1.00000
     10    -106.8369      1.00000
     11    -106.7717      1.00000
     12    -106.5104      1.00000
     13    -106.2847      1.00000
     14    -106.2605      1.00000
     15    -106.1663      1.00000
     16    -106.1610      1.00000
     17    -105.9765      1.00000
     18    -105.9527      1.00000
     19    -105.5903      1.00000
     20    -105.0361      1.00000
     21    -104.8255      1.00000
     22    -104.6913      1.00000
     23    -104.4478      1.00000
     24     -94.9681      1.00000
     25     -94.9646      1.00000
     26     -94.9382      1.00000
     27     -94.7635      1.00000
     28     -94.7262      1.00000
     29     -94.7236      1.00000
     30     -94.6209      1.00000
     31     -94.5944      1.00000
     32     -94.5941      1.00000
     33     -92.3294      1.00000
     34     -92.2231      1.00000
     35     -92.2067      1.00000
     36     -92.0417      1.00000
     37     -91.9185      1.00000
     38     -91.9082      1.00000
     39     -90.9268      1.00000
     40     -90.9105      1.00000
     41     -90.8988      1.00000
     42     -90.7563      1.00000
     43     -90.7244      1.00000
     44     -90.6941      1.00000
     45     -90.4018      1.00000
     46     -90.3877      1.00000
     47     -90.3829      1.00000
     48     -71.5336      1.00000
     49     -71.3745      1.00000
     50     -71.3453      1.00000
     51     -66.5943      1.00000
     52     -66.5649      1.00000
     53     -66.5485      1.00000
     54     -66.5383      1.00000
     55     -66.5001      1.00000
     56     -66.4469      1.00000
     57     -66.2714      1.00000
     58     -66.2493      1.00000
     59     -66.1959      1.00000
     60     -66.0417      1.00000
     61     -66.0363      1.00000
     62     -66.0214      1.00000
     63     -66.0073      1.00000
     64     -65.9725      1.00000
     65     -65.9431      1.00000
     66     -65.9242      1.00000
     67     -65.9096      1.00000
     68     -65.9021      1.00000
     69     -65.8963      1.00000
     70     -65.8546      1.00000
     71     -65.8433      1.00000
     72     -65.7497      1.00000
     73     -65.7201      1.00000
     74     -65.7045      1.00000
     75     -65.6974      1.00000
     76     -65.6608      1.00000
     77     -65.6233      1.00000
     78     -65.3400      1.00000
     79     -65.3235      1.00000
     80     -65.2907      1.00000
     81     -64.8136      1.00000
     82     -64.7759      1.00000
     83     -64.7014      1.00000
     84     -64.5981      1.00000
     85     -64.5529      1.00000
     86     -64.5088      1.00000
     87     -64.4692      1.00000
     88     -64.4236      1.00000
     89     -64.3623      1.00000
     90     -64.2203      1.00000
     91     -64.1777      1.00000
     92     -64.1312      1.00000
     93     -25.9570      1.00000
     94     -25.6554      1.00000
     95     -25.5047      1.00000
     96     -25.4196      1.00000
     97     -24.9469      1.00000
     98     -24.8962      1.00000
     99     -24.8631      1.00000
    100     -24.8341      1.00000
    101     -24.5831      1.00000
    102     -24.5690      1.00000
    103     -24.5237      1.00000
    104     -24.1993      1.00000
    105     -23.8994      1.00000
    106     -23.6840      1.00000
    107     -23.5169      1.00000
    108     -23.4420      1.00000
    109     -23.1826      1.00000
    110     -23.1566      1.00000
    111     -23.1052      1.00000
    112     -23.0622      1.00000
    113     -23.0204      1.00000
    114     -22.9789      1.00000
    115     -22.9543      1.00000
    116     -22.9067      1.00000
    117     -22.8745      1.00000
    118     -22.8025      1.00000
    119     -22.6880      1.00000
    120     -22.6330      1.00000
    121     -22.6004      1.00000
    122     -22.5736      1.00000
    123     -22.5567      1.00000
    124     -22.4261      1.00000
    125     -22.3082      1.00000
    126     -22.2230      1.00000
    127     -22.1944      1.00000
    128     -22.1681      1.00000
    129     -22.1230      1.00000
    130     -22.0768      1.00000
    131     -22.0000      1.00000
    132     -21.9834      1.00000
    133     -21.9380      1.00000
    134     -21.9242      1.00000
    135     -21.8544      1.00000
    136     -21.8313      1.00000
    137     -21.7583      1.00000
    138     -21.7183      1.00000
    139     -21.6890      1.00000
    140     -21.6674      1.00000
    141     -21.2398      1.00000
    142     -21.0839      1.00000
    143     -20.9180      1.00000
    144     -20.8990      1.00000
    145     -20.7212      1.00000
    146     -20.6508      1.00000
    147     -20.6084      1.00000
    148     -20.5232      1.00000
    149     -20.3471      1.00000
    150     -20.3272      1.00000
    151     -20.0128      1.00000
    152     -19.8474      1.00000
    153     -19.8368      1.00000
    154     -19.8122      1.00000
    155     -19.5859      1.00000
    156     -19.3276      1.00000
    157     -19.2219      1.00000
    158     -19.0996      1.00000
    159     -18.9537      1.00000
    160     -18.8256      1.00000
    161     -18.7870      1.00000
    162     -18.7484      1.00000
    163     -18.5173      1.00000
    164     -18.3419      1.00000
    165     -14.4034      1.00000
    166     -14.2589      1.00000
    167     -13.7788      1.00000
    168     -13.3525      1.00000
    169     -12.8111      1.00000
    170     -12.7526      1.00000
    171     -12.6448      1.00000
    172     -12.4405      1.00000
    173     -12.2578      1.00000
    174     -12.0817      1.00000
    175     -11.9861      1.00000
    176     -11.5859      1.00000
    177     -11.3203      1.00000
    178     -11.1338      1.00000
    179     -10.8566      1.00000
    180     -10.7764      1.00000
    181     -10.7228      1.00000
    182     -10.5617      1.00000
    183     -10.4836      1.00000
    184     -10.4359      1.00000
    185     -10.2987      1.00000
    186     -10.2182      1.00000
    187     -10.1878      1.00000
    188      -9.9906      1.00000
    189      -9.9434      1.00000
    190      -9.9070      1.00000
    191      -9.7889      1.00000
    192      -9.7789      1.00000
    193      -9.6785      1.00000
    194      -9.5109      1.00000
    195      -9.4104      1.00000
    196      -9.3684      1.00000
    197      -9.2396      1.00000
    198      -9.2213      1.00000
    199      -9.1626      1.00000
    200      -9.1064      1.00000
    201      -9.0641      1.00000
    202      -9.0215      1.00000
    203      -8.9421      1.00000
    204      -8.8795      1.00000
    205      -8.8025      1.00000
    206      -8.7607      1.00000
    207      -8.6806      1.00000
    208      -8.6420      1.00000
    209      -8.5918      1.00000
    210      -8.4945      1.00000
    211      -8.4591      1.00000
    212      -8.4099      1.00000
    213      -8.2449      1.00000
    214      -8.2046      1.00000
    215      -8.0166      1.00000
    216      -7.9212      1.00000
    217      -7.8840      1.00000
    218      -7.8151      1.00000
    219      -7.7587      1.00000
    220      -7.7449      1.00000
    221      -7.7095      1.00000
    222      -7.6859      1.00000
    223      -7.6190      1.00000
    224      -7.5821      1.00000
    225      -7.5040      1.00000
    226      -7.4620      1.00000
    227      -7.4106      1.00000
    228      -7.3146      1.00000
    229      -7.2971      1.00000
    230      -7.2804      1.00000
    231      -7.1929      1.00000
    232      -7.1376      1.00000
    233      -7.0594      1.00000
    234      -7.0045      1.00000
    235      -6.9215      1.00000
    236      -6.9045      1.00000
    237      -6.8768      1.00000
    238      -6.8075      1.00000
    239      -6.7787      1.00000
    240      -6.7179      1.00000
    241      -6.6880      1.00000
    242      -6.5979      1.00000
    243      -6.5865      1.00000
    244      -6.5038      1.00000
    245      -6.4290      1.00000
    246      -6.4134      1.00000
    247      -6.3926      1.00000
    248      -6.3655      1.00000
    249      -6.2776      1.00000
    250      -6.2383      1.00000
    251      -6.1672      1.00000
    252      -6.1567      1.00000
    253      -6.1371      1.00000
    254      -6.1071      1.00000
    255      -6.0881      1.00000
    256      -6.0604      1.00000
    257      -6.0250      1.00000
    258      -5.9933      1.00000
    259      -5.9638      1.00000
    260      -5.9242      1.00000
    261      -5.8960      1.00000
    262      -5.8495      1.00000
    263      -5.8103      1.00000
    264      -5.8004      1.00000
    265      -5.7590      1.00000
    266      -5.7404      1.00000
    267      -5.7206      1.00000
    268      -5.6936      1.00000
    269      -5.6740      1.00000
    270      -5.6454      1.00000
    271      -5.6307      1.00000
    272      -5.5993      1.00000
    273      -5.5586      1.00000
    274      -5.5298      1.00000
    275      -5.5188      1.00000
    276      -5.4762      1.00000
    277      -5.4604      1.00000
    278      -5.4252      1.00000
    279      -5.3944      1.00000
    280      -5.3793      1.00000
    281      -5.3642      1.00000
    282      -5.3418      1.00000
    283      -5.3269      1.00000
    284      -5.3001      1.00000
    285      -5.2754      1.00000
    286      -5.2530      1.00000
    287      -5.2371      1.00000
    288      -5.2156      1.00000
    289      -5.1963      1.00000
    290      -5.1742      1.00000
    291      -5.1359      1.00000
    292      -5.0766      1.00000
    293      -5.0341      1.00000
    294      -4.9920      1.00000
    295      -4.9610      1.00000
    296      -4.9053      1.00000
    297      -4.8680      1.00000
    298      -4.8305      1.00000
    299      -4.7964      1.00000
    300      -4.7734      1.00000
    301      -4.7176      1.00000
    302      -4.6820      1.00000
    303      -4.6504      1.00000
    304      -4.5919      1.00000
    305      -4.5626      1.00000
    306      -4.5502      1.00000
    307      -4.5091      1.00000
    308      -4.4696      1.00000
    309      -4.4407      1.00000
    310      -4.4211      1.00000
    311      -4.3719      1.00000
    312      -4.3593      1.00000
    313      -4.3210      1.00000
    314      -4.3042      1.00000
    315      -4.2675      1.00000
    316      -4.2526      1.00000
    317      -4.2202      1.00000
    318      -4.2018      1.00000
    319      -4.1607      1.00000
    320      -4.1072      1.00000
    321      -4.1011      1.00000
    322      -4.0724      1.00000
    323      -4.0527      1.00000
    324      -4.0173      1.00000
    325      -3.9580      1.00000
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    327      -3.9227      1.00000
    328      -3.8531      1.00000
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    336      -3.6632      1.00000
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    342      -3.4952      1.00000
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    345      -3.3972      1.00000
    346      -3.3533      1.00000
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    350      -3.1407      1.00000
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    382      -1.4308      1.00000
    383      -1.3771      1.00000
    384      -1.3497      1.00000
    385      -1.2435      1.00000
    386      -0.9530      1.00000
    387       2.7942      0.00000
    388       3.8237      0.00000
    389       4.0209      0.00000
    390       4.1356      0.00000
    391       4.3713      0.00000
    392       4.5769      0.00000
    393       4.6766      0.00000
    394       4.7485      0.00000
    395       5.0175      0.00000
    396       5.0638      0.00000
    397       5.2094      0.00000
    398       5.2875      0.00000
    399       5.3498      0.00000
    400       5.4253      0.00000
    401       5.6309      0.00000
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    429       6.9418      0.00000
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    432       7.0331      0.00000
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    447       7.5294      0.00000
    448       7.5463      0.00000
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    450       7.6018      0.00000
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    477       8.4542      0.00000
    478       8.5086      0.00000
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    480       8.5448      0.00000
    481       8.5786      0.00000
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    520       9.8745      0.00000
 Fermi energy:        -0.6720032763

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7365      1.00000
      2    -140.4101      1.00000
      3    -140.3854      1.00000
      4    -138.0389      1.00000
      5    -137.7430      1.00000
      6    -136.6959      1.00000
      7    -136.5105      1.00000
      8    -136.1768      1.00000
      9    -115.4876      1.00000
     10    -106.8368      1.00000
     11    -106.7716      1.00000
     12    -106.5105      1.00000
     13    -106.2847      1.00000
     14    -106.2605      1.00000
     15    -106.1663      1.00000
     16    -106.1610      1.00000
     17    -105.9765      1.00000
     18    -105.9527      1.00000
     19    -105.5903      1.00000
     20    -105.0361      1.00000
     21    -104.8255      1.00000
     22    -104.6913      1.00000
     23    -104.4478      1.00000
     24     -94.9680      1.00000
     25     -94.9645      1.00000
     26     -94.9381      1.00000
     27     -94.6286      1.00000
     28     -94.6209      1.00000
     29     -94.6204      1.00000
     30     -94.5944      1.00000
     31     -94.5941      1.00000
     32     -94.5432      1.00000
     33     -92.3294      1.00000
     34     -92.2231      1.00000
     35     -92.2067      1.00000
     36     -92.0417      1.00000
     37     -91.9185      1.00000
     38     -91.9082      1.00000
     39     -90.9268      1.00000
     40     -90.9105      1.00000
     41     -90.8988      1.00000
     42     -90.7563      1.00000
     43     -90.7244      1.00000
     44     -90.6941      1.00000
     45     -90.4018      1.00000
     46     -90.3877      1.00000
     47     -90.3829      1.00000
     48     -71.4991      1.00000
     49     -71.3651      1.00000
     50     -71.3197      1.00000
     51     -66.5941      1.00000
     52     -66.5648      1.00000
     53     -66.5481      1.00000
     54     -66.5382      1.00000
     55     -66.4999      1.00000
     56     -66.4466      1.00000
     57     -66.2714      1.00000
     58     -66.2493      1.00000
     59     -66.1959      1.00000
     60     -66.0417      1.00000
     61     -66.0363      1.00000
     62     -66.0214      1.00000
     63     -66.0073      1.00000
     64     -65.9725      1.00000
     65     -65.9431      1.00000
     66     -65.9242      1.00000
     67     -65.9096      1.00000
     68     -65.9021      1.00000
     69     -65.8963      1.00000
     70     -65.8546      1.00000
     71     -65.8433      1.00000
     72     -65.7497      1.00000
     73     -65.7201      1.00000
     74     -65.7045      1.00000
     75     -65.6974      1.00000
     76     -65.6608      1.00000
     77     -65.6233      1.00000
     78     -65.3400      1.00000
     79     -65.3235      1.00000
     80     -65.2907      1.00000
     81     -64.8136      1.00000
     82     -64.7759      1.00000
     83     -64.7014      1.00000
     84     -64.5981      1.00000
     85     -64.5529      1.00000
     86     -64.5088      1.00000
     87     -64.4692      1.00000
     88     -64.4236      1.00000
     89     -64.3623      1.00000
     90     -64.2203      1.00000
     91     -64.1777      1.00000
     92     -64.1312      1.00000
     93     -25.9570      1.00000
     94     -25.6310      1.00000
     95     -25.4742      1.00000
     96     -25.3884      1.00000
     97     -24.9415      1.00000
     98     -24.8811      1.00000
     99     -24.8617      1.00000
    100     -24.8174      1.00000
    101     -24.5831      1.00000
    102     -24.5678      1.00000
    103     -24.5237      1.00000
    104     -24.1990      1.00000
    105     -23.8728      1.00000
    106     -23.6430      1.00000
    107     -23.5148      1.00000
    108     -23.3954      1.00000
    109     -23.1823      1.00000
    110     -23.1261      1.00000
    111     -23.1035      1.00000
    112     -23.0622      1.00000
    113     -23.0115      1.00000
    114     -22.9734      1.00000
    115     -22.9404      1.00000
    116     -22.8815      1.00000
    117     -22.8549      1.00000
    118     -22.7875      1.00000
    119     -22.6872      1.00000
    120     -22.6329      1.00000
    121     -22.6008      1.00000
    122     -22.5736      1.00000
    123     -22.5565      1.00000
    124     -22.4242      1.00000
    125     -22.3048      1.00000
    126     -22.2223      1.00000
    127     -22.1917      1.00000
    128     -22.1680      1.00000
    129     -22.1229      1.00000
    130     -22.0768      1.00000
    131     -21.9982      1.00000
    132     -21.9834      1.00000
    133     -21.9378      1.00000
    134     -21.9240      1.00000
    135     -21.8544      1.00000
    136     -21.8312      1.00000
    137     -21.7583      1.00000
    138     -21.7183      1.00000
    139     -21.6890      1.00000
    140     -21.6674      1.00000
    141     -21.2397      1.00000
    142     -21.0839      1.00000
    143     -20.9180      1.00000
    144     -20.8990      1.00000
    145     -20.7212      1.00000
    146     -20.6508      1.00000
    147     -20.6084      1.00000
    148     -20.5232      1.00000
    149     -20.3469      1.00000
    150     -20.3271      1.00000
    151     -20.0128      1.00000
    152     -19.8475      1.00000
    153     -19.8368      1.00000
    154     -19.8122      1.00000
    155     -19.5859      1.00000
    156     -19.3273      1.00000
    157     -19.2218      1.00000
    158     -19.0995      1.00000
    159     -18.9536      1.00000
    160     -18.8256      1.00000
    161     -18.7870      1.00000
    162     -18.7484      1.00000
    163     -18.5173      1.00000
    164     -18.3419      1.00000
    165     -14.4016      1.00000
    166     -14.2158      1.00000
    167     -13.7056      1.00000
    168     -13.3279      1.00000
    169     -12.7977      1.00000
    170     -12.7188      1.00000
    171     -12.5957      1.00000
    172     -12.4306      1.00000
    173     -12.2485      1.00000
    174     -12.0807      1.00000
    175     -11.9822      1.00000
    176     -11.5784      1.00000
    177     -11.2929      1.00000
    178     -11.1226      1.00000
    179     -10.8471      1.00000
    180     -10.7696      1.00000
    181     -10.7114      1.00000
    182     -10.5434      1.00000
    183     -10.4644      1.00000
    184     -10.4229      1.00000
    185     -10.2935      1.00000
    186     -10.2019      1.00000
    187     -10.1803      1.00000
    188      -9.9821      1.00000
    189      -9.9306      1.00000
    190      -9.9066      1.00000
    191      -9.7822      1.00000
    192      -9.7644      1.00000
    193      -9.6750      1.00000
    194      -9.5054      1.00000
    195      -9.4055      1.00000
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    197      -9.2304      1.00000
    198      -9.2164      1.00000
    199      -9.1613      1.00000
    200      -9.1041      1.00000
    201      -9.0581      1.00000
    202      -9.0163      1.00000
    203      -8.9404      1.00000
    204      -8.8786      1.00000
    205      -8.7997      1.00000
    206      -8.7573      1.00000
    207      -8.6798      1.00000
    208      -8.6363      1.00000
    209      -8.5878      1.00000
    210      -8.4931      1.00000
    211      -8.4579      1.00000
    212      -8.4091      1.00000
    213      -8.2443      1.00000
    214      -8.2033      1.00000
    215      -8.0087      1.00000
    216      -7.9180      1.00000
    217      -7.8779      1.00000
    218      -7.7938      1.00000
    219      -7.7432      1.00000
    220      -7.7393      1.00000
    221      -7.6795      1.00000
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    256      -6.0479      1.00000
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    507       9.4417      0.00000
    508       9.4730      0.00000
    509       9.5228      0.00000
    510       9.5441      0.00000
    511       9.5730      0.00000
    512       9.6171      0.00000
    513       9.6832      0.00000
    514       9.7063      0.00000
    515       9.7109      0.00000
    516       9.7546      0.00000
    517       9.8201      0.00000
    518       9.8526      0.00000
    519       9.8647      0.00000
    520       9.8830      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
-79.931  16.350 -16.505  -0.039   0.011   0.092  -0.034   0.010
 16.350   3.734  -6.545   0.007  -0.002  -0.010   0.006  -0.003
-16.505  -6.545  15.600  -0.003   0.005   0.025   0.001   0.001
 -0.039   0.007  -0.003 -74.276   0.000   0.004 -64.732   0.002
  0.011  -0.002   0.005   0.000 -74.285   0.004   0.002 -64.761
  0.092  -0.010   0.025   0.004   0.004 -74.253  -0.004   0.003
 -0.034   0.006   0.001 -64.732   0.002  -0.004 -56.468   0.003
  0.010  -0.003   0.001   0.002 -64.761   0.003   0.003 -56.509
  0.081  -0.009   0.012  -0.004   0.003 -64.730  -0.010   0.002
 -0.025  -0.001   0.000   7.857  -0.014   0.073   4.373  -0.016
  0.012  -0.000  -0.015  -0.014   8.033   0.006  -0.016   4.572
  0.040  -0.019  -0.002   0.073   0.006   8.015   0.081   0.007
 -0.004  -0.036   0.026   0.064  -0.003  -0.038   0.055  -0.003
  0.002   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.020  -0.029   0.017   0.019   0.010  -0.038   0.016   0.008
  0.003  -0.003   0.003  -0.003   0.063   0.010  -0.003   0.055
  0.003  -0.039   0.025   0.031  -0.001   0.066   0.027  -0.001
 -0.072   0.015   0.132  -0.042   0.000   0.026  -0.038   0.000
  0.015  -0.002  -0.031  -0.006   0.026   0.000  -0.007   0.024
 -0.050   0.010   0.121  -0.016  -0.011   0.024  -0.014  -0.011
 -0.008   0.002   0.008   0.000  -0.046  -0.008   0.000  -0.041
 -0.084   0.016   0.148  -0.027  -0.001  -0.045  -0.024  -0.001
  0.131   0.055  -0.053   0.023   0.003  -0.011   0.017   0.003
 -0.027  -0.013   0.011   0.004  -0.010   0.003   0.003  -0.008
  0.105   0.051  -0.048   0.008   0.012  -0.011   0.008   0.012
  0.011   0.003  -0.003   0.003   0.029   0.008   0.003   0.022
  0.146   0.060  -0.055   0.014   0.002   0.025   0.013   0.002
 -0.003   0.000   0.008  -0.028  -0.001  -0.019  -0.020  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.035   0.003   0.010  -0.025   0.002
 -0.002  -0.000   0.005  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017  -0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.034   0.001  -0.027   0.024   0.001
  0.004   0.002   0.002   0.032   0.003   0.017   0.040   0.002
  0.005   0.003  -0.001   0.004   0.015  -0.004   0.004   0.021
  0.002   0.003   0.005   0.052  -0.002  -0.016   0.058  -0.004
  0.003   0.003   0.000   0.008   0.026  -0.002   0.009   0.032
  0.004   0.003  -0.001  -0.016  -0.001   0.021  -0.017  -0.001
  0.003   0.002  -0.000   0.010   0.012  -0.002   0.011   0.019
  0.000  -0.001  -0.005  -0.047  -0.002   0.027  -0.053  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.932  16.345 -16.501  -0.038   0.012   0.093  -0.033   0.011
 16.345   3.734  -6.547   0.006  -0.002  -0.011   0.006  -0.003
-16.501  -6.547  15.594  -0.002   0.005   0.027   0.001   0.001
 -0.038   0.006  -0.002 -74.251   0.002   0.001 -64.711   0.003
  0.012  -0.002   0.005   0.002 -74.280   0.005   0.003 -64.756
  0.093  -0.011   0.027   0.001   0.005 -74.233  -0.007   0.003
 -0.033   0.006   0.001 -64.711   0.003  -0.007 -56.450   0.004
  0.011  -0.003   0.001   0.003 -64.756   0.003   0.004 -56.505
  0.082  -0.009   0.013  -0.007   0.003 -64.712  -0.012   0.003
 -0.024  -0.000  -0.000   7.871  -0.014   0.073   4.385  -0.016
  0.012  -0.000  -0.015  -0.014   8.040   0.007  -0.016   4.578
  0.042  -0.018  -0.002   0.073   0.007   8.028   0.080   0.007
 -0.008  -0.036   0.026   0.065  -0.003  -0.036   0.056  -0.003
  0.004   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.030  -0.027   0.016   0.019   0.010  -0.039   0.016   0.008
  0.004  -0.003   0.003  -0.003   0.064   0.010  -0.003   0.055
  0.000  -0.039   0.025   0.033  -0.001   0.066   0.028  -0.001
 -0.069   0.015   0.132  -0.044   0.000   0.024  -0.039   0.000
  0.013  -0.002  -0.031  -0.006   0.025   0.000  -0.007   0.023
 -0.041   0.010   0.125  -0.016  -0.011   0.025  -0.014  -0.011
 -0.008   0.002   0.007   0.000  -0.046  -0.008   0.000  -0.042
 -0.082   0.016   0.148  -0.028  -0.001  -0.046  -0.025  -0.001
  0.130   0.055  -0.056   0.024   0.003  -0.007   0.019   0.003
 -0.026  -0.013   0.012   0.004  -0.010   0.003   0.003  -0.007
  0.098   0.051  -0.052   0.008   0.012  -0.012   0.008   0.012
  0.012   0.003  -0.003   0.003   0.030   0.008   0.003   0.023
  0.145   0.060  -0.058   0.016   0.002   0.027   0.014   0.002
 -0.003   0.000   0.009  -0.027  -0.001  -0.017  -0.019  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.002  -0.037   0.003   0.011  -0.026   0.002
 -0.002  -0.000   0.005  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.011  -0.001  -0.015   0.008  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017   0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.037   0.001  -0.028   0.027   0.001
  0.003   0.003   0.001   0.029   0.002   0.008   0.037   0.002
  0.005   0.003  -0.001   0.005   0.014  -0.006   0.005   0.020
  0.002   0.003   0.005   0.060  -0.002  -0.018   0.064  -0.004
  0.003   0.003   0.000   0.009   0.027  -0.002   0.010   0.034
  0.004   0.002  -0.001  -0.018  -0.002   0.025  -0.019  -0.001
  0.003   0.002  -0.000   0.010   0.011  -0.003   0.011   0.019
  0.000  -0.001  -0.005  -0.062  -0.003   0.033  -0.066  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.000   0.001   0.000
  0.002   0.915   0.002   0.114  -0.080  -0.127  -0.121   0.087   0.137   0.003  -0.002  -0.003   0.310  -0.067   0.278   0.020
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.114   0.000   3.871   0.129  -0.613  -2.022  -0.138   0.655   0.048   0.003  -0.015   0.065   0.025  -0.011  -0.012
  0.000  -0.080  -0.000   0.129   2.219  -0.029  -0.138  -0.251   0.030   0.003   0.008  -0.001  -0.023  -0.038  -0.033   0.013
  0.001  -0.127  -0.002  -0.613  -0.029   2.489   0.656   0.030  -0.542  -0.015  -0.001   0.014   0.014  -0.041   0.011  -0.010
  0.001  -0.121  -0.000  -2.022  -0.138   0.656   2.187   0.148  -0.700  -0.052  -0.003   0.016  -0.071  -0.027   0.011   0.013
 -0.000   0.087   0.000  -0.138  -0.251   0.030   0.148   0.291  -0.032  -0.003  -0.008   0.001   0.025   0.042   0.036  -0.015
 -0.001   0.137   0.001   0.655   0.030  -0.542  -0.700  -0.032   0.602   0.016   0.001  -0.014  -0.014   0.045  -0.011   0.011
 -0.000   0.003   0.000   0.048   0.003  -0.015  -0.052  -0.003   0.016   0.001   0.000  -0.000   0.002   0.001   0.000  -0.000
 -0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.002   0.310  -0.001   0.065  -0.023   0.014  -0.071   0.025  -0.014   0.002  -0.001  -0.000   1.942   0.016  -0.071  -0.002
 -0.000  -0.067   0.000   0.025  -0.038  -0.041  -0.027   0.042   0.045   0.001  -0.002  -0.001   0.016   2.019   0.016  -0.006
  0.001   0.278  -0.001  -0.011  -0.033   0.011   0.011   0.036  -0.011   0.000  -0.001   0.000  -0.071   0.016   1.948  -0.006
  0.000   0.020  -0.000  -0.012   0.013  -0.010   0.013  -0.015   0.011  -0.000   0.000  -0.000  -0.002  -0.006  -0.006   2.011
  0.001   0.330  -0.001  -0.038  -0.010   0.122   0.041   0.011  -0.132  -0.001  -0.000   0.004  -0.076   0.019  -0.072  -0.004
  0.001  -0.073  -0.000  -0.059   0.002   0.031   0.065  -0.003  -0.033  -0.001   0.000   0.001  -0.005  -0.003   0.014   0.000
 -0.000   0.016   0.000  -0.019   0.003   0.005   0.021  -0.003  -0.006  -0.001   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.064  -0.000  -0.013   0.003   0.021   0.014  -0.003  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000   0.000  -0.008  -0.004  -0.000   0.009   0.004   0.000  -0.000  -0.000   0.000   0.006   0.002  -0.016
  0.001  -0.082  -0.000   0.014   0.005  -0.008  -0.015  -0.006   0.009   0.000   0.000  -0.000   0.015  -0.004   0.014   0.001
  0.000  -0.010  -0.000  -0.009   0.000   0.004   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.002   0.000  -0.003   0.000   0.001   0.003  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.002   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -0.000   0.002   0.001  -0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.010  -0.000   0.052   0.003   0.006  -0.046  -0.004   0.002   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001
  0.000   0.001   0.000   0.009   0.018  -0.007  -0.009  -0.013   0.006   0.000   0.000  -0.000   0.002   0.002   0.001   0.004
  0.000   0.008   0.000   0.083  -0.000  -0.029  -0.079  -0.001   0.028   0.002   0.000  -0.001  -0.003   0.003   0.001   0.001
  0.000  -0.003  -0.000   0.015   0.022  -0.004  -0.015  -0.017   0.004   0.000   0.000  -0.000  -0.001  -0.002   0.003  -0.000
  0.000  -0.007  -0.000  -0.030   0.000   0.022   0.029   0.000  -0.020  -0.001  -0.000   0.000   0.002   0.000   0.004   0.003
  0.000  -0.004  -0.000   0.016   0.020  -0.004  -0.015  -0.015   0.004   0.000   0.000  -0.000   0.000  -0.002   0.001   0.001
 -0.000  -0.018  -0.000  -0.094  -0.005   0.051   0.090   0.005  -0.045  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.003  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -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  -0.000  -0.003  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -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  -0.008  -0.000   0.006   0.006   0.000  -0.003  -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  -0.000   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  -0.004  -0.000   0.002   0.001   0.002  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.002   0.000   0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
  0.000   0.002   0.000   0.001   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.006   0.000  -0.000   0.001
 -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.007  -0.000   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   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   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.001   0.000   0.004   0.001   0.006  -0.004  -0.001  -0.007   0.000   0.000   0.000   0.009  -0.000   0.002   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.000   0.004  -0.002  -0.001  -0.004   0.000   0.000   0.000   0.006  -0.000   0.001   0.001
  0.000  -0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -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  -0.000   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
 -0.000  -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  -0.000   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  -0.000  -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   0.000   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   0.000   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   0.000  -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   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -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
  0.000  -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   0.000  -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  -0.000  -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   0.000
 -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  -0.000  -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  -0.000  -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  -0.000   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   0.000  -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  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.2863: real time      0.2870
    STRESS:  cpu time      2.8926: real time      2.9004
    FORCOR:  cpu time      0.4076: real time      0.4088
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1021.76564  1021.76564  1021.76564
  Ewald    1916.46107  -833.97926 -7157.07258  -885.22181   968.59698  -698.95461
  Hartree 24773.80750 22097.69897 16823.93943  -764.77960   814.36871  -816.24602
  E(xc)   -4578.22399 -4578.57138 -4577.24024    -0.39681     0.17222    -0.35451
  Local  -42111.06031-36656.25168-25091.30236  1641.85615 -1777.32282  1518.58597
  n-local   446.72108   437.58514   426.70163     8.59762    -3.18526     2.88268
  augment  3754.96037  3748.13678  3757.39858     1.34911    -0.72491    -0.94518
  Kinetic 14775.41804 14763.50245 14795.69047    -1.35926    -1.87903    -4.97204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15060    -0.11334    -0.11944     0.04539     0.02590    -0.00371
  in kB      -0.10771    -0.08106    -0.08542     0.03246     0.01852    -0.00266
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2240.28
      direct lattice vectors                 reciprocal lattice vectors
    13.789805141  0.129151438  0.176942967     0.072138040  0.041707683 -0.000882320
    -6.774559620 11.715211774 -0.101001426    -0.000797302  0.084899499  0.000168083
     0.183520979 -0.025587707 13.795036623    -0.000931121  0.000086632  0.072502388

  length of vectors
    13.791545045 13.533330937 13.796281025     0.083331903  0.084903409  0.072508418


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.722E+02 0.862E+03   -.143E+03 -.776E+02 -.861E+03   -.166E+01 0.542E+01 -.140E+01
   0.323E+02 0.389E+03 0.163E+03   -.356E+02 -.390E+03 -.160E+03   0.337E+01 0.678E+00 -.225E+01
   -.619E+02 -.280E+03 -.144E+03   0.616E+02 0.291E+03 0.145E+03   0.345E+00 -.106E+02 -.117E+01
   -.838E+03 -.506E+03 0.109E+03   0.846E+03 0.512E+03 -.109E+03   -.789E+01 -.591E+01 -.299E+00
   0.182E+03 0.227E+03 -.231E+03   -.181E+03 -.228E+03 0.228E+03   -.944E+00 0.872E+00 0.303E+01
   0.570E+01 -.355E+03 -.297E+03   -.870E+01 0.354E+03 0.300E+03   0.300E+01 0.894E+00 -.224E+01
   -.270E+03 -.111E+03 0.263E+03   0.272E+03 0.113E+03 -.264E+03   -.189E+01 -.208E+01 0.809E+00
   0.457E+01 0.317E+03 0.346E+03   -.146E+02 -.310E+03 -.338E+03   0.100E+02 -.661E+01 -.808E+01
   0.249E+02 0.317E+03 0.199E+03   -.241E+02 -.315E+03 -.199E+03   -.849E+00 -.209E+01 -.614E+00
   -.121E+03 -.213E+03 0.205E+03   0.120E+03 0.207E+03 -.208E+03   0.411E+00 0.642E+01 0.275E+01
   0.674E+02 0.315E+03 0.923E+02   -.550E+02 -.318E+03 -.948E+02   -.124E+02 0.249E+01 0.245E+01
   -.224E+03 -.752E+02 -.216E+03   0.231E+03 0.688E+02 0.213E+03   -.702E+01 0.640E+01 0.271E+01
   0.170E+02 -.265E+03 -.118E+03   -.214E+02 0.262E+03 0.117E+03   0.445E+01 0.302E+01 0.133E+00
   0.229E+03 -.187E+02 0.287E+03   -.228E+03 0.236E+02 -.278E+03   -.505E+00 -.489E+01 -.828E+01
   -.257E+03 -.135E+03 0.214E+03   0.256E+03 0.136E+03 -.221E+03   0.134E+01 -.710E+00 0.654E+01
   -.342E+01 0.205E+03 0.325E+03   0.704E+01 -.210E+03 -.327E+03   -.361E+01 0.521E+01 0.185E+01
   -.285E+03 0.124E+03 -.240E+03   0.284E+03 -.127E+03 0.243E+03   0.941E+00 0.356E+01 -.345E+01
   -.217E+03 0.714E+02 -.256E+03   0.217E+03 -.745E+02 0.250E+03   0.843E+00 0.312E+01 0.652E+01
   0.401E+03 -.244E+03 0.250E+03   -.403E+03 0.249E+03 -.236E+03   0.145E+01 -.550E+01 -.138E+02
   0.300E+03 -.963E+02 0.157E+03   -.291E+03 0.945E+02 -.165E+03   -.894E+01 0.180E+01 0.832E+01
   -.385E+01 -.325E+03 -.367E+03   -.743E+01 0.325E+03 0.369E+03   0.113E+02 -.254E+00 -.189E+01
   0.228E+03 0.181E+03 -.232E+03   -.229E+03 -.173E+03 0.237E+03   0.145E+01 -.772E+01 -.549E+01
   0.893E+02 -.288E+03 -.362E+03   -.883E+02 0.283E+03 0.349E+03   -.954E+00 0.448E+01 0.128E+02
   0.112E+03 0.709E+02 -.132E+03   -.113E+03 -.699E+02 0.137E+03   0.189E+01 -.109E+01 -.528E+01
   0.124E+03 0.715E+02 -.980E+02   -.120E+03 -.739E+02 0.947E+02   -.406E+01 0.243E+01 0.338E+01
   -.455E+02 -.654E+02 -.114E+03   0.504E+02 0.673E+02 0.110E+03   -.508E+01 -.196E+01 0.413E+01
   0.147E+03 -.126E+03 0.903E+02   -.150E+03 0.127E+03 -.859E+02   0.401E+01 -.181E+01 -.462E+01
   0.773E+02 -.757E+02 0.130E+03   -.783E+02 0.761E+02 -.136E+03   0.105E+01 -.530E+00 0.590E+01
   -.645E+02 0.119E+03 -.125E+03   0.632E+02 -.120E+03 0.131E+03   0.130E+01 0.726E+00 -.558E+01
   -.526E+02 0.131E+03 -.125E+03   0.496E+02 -.129E+03 0.120E+03   0.313E+01 -.147E+01 0.486E+01
   -.777E+02 0.750E+02 -.940E+02   0.768E+02 -.760E+02 0.929E+02   0.102E+01 0.102E+01 0.117E+01
   -.197E+02 0.195E+03 0.715E+02   0.209E+02 -.188E+03 -.688E+02   -.130E+01 -.695E+01 -.288E+01
   -.126E+03 -.183E+03 0.414E+02   0.126E+03 0.188E+03 -.384E+02   0.188E+00 -.514E+01 -.324E+01
   -.132E+03 -.548E+02 0.834E+02   0.133E+03 0.520E+02 -.831E+02   -.939E+00 0.293E+01 -.226E+00
   0.125E+03 -.175E+02 -.939E+02   -.119E+03 0.124E+02 0.928E+02   -.608E+01 0.538E+01 0.118E+01
   0.577E+02 -.907E+02 0.860E+02   -.563E+02 0.899E+02 -.919E+02   -.146E+01 0.830E+00 0.620E+01
   0.738E+02 0.905E+02 -.443E+02   -.718E+02 -.859E+02 0.463E+02   -.202E+01 -.481E+01 -.204E+01
   -.150E+03 0.212E+03 -.132E+03   0.190E+03 -.210E+03 0.134E+03   -.398E+02 -.208E+01 -.179E+01
   -.175E+03 0.198E+03 -.161E+03   0.192E+03 -.215E+03 0.157E+03   -.172E+02 0.173E+02 0.342E+01
   0.405E+02 -.119E+03 -.360E+03   -.203E+02 0.132E+03 0.384E+03   -.202E+02 -.137E+02 -.241E+02
   0.369E+02 -.182E+03 0.359E+03   -.228E+02 0.186E+03 -.387E+03   -.142E+02 -.355E+01 0.286E+02
   -.195E+03 0.167E+03 0.247E+03   0.218E+03 -.138E+03 -.263E+03   -.237E+02 -.286E+02 0.160E+02
   0.799E+02 -.164E+03 -.308E+03   -.591E+02 0.186E+03 0.327E+03   -.208E+02 -.216E+02 -.195E+02
   -.750E+02 -.110E+03 0.249E+03   0.951E+02 0.888E+02 -.267E+03   -.201E+02 0.209E+02 0.180E+02
   0.559E+02 -.207E+03 -.214E+03   -.267E+02 0.228E+03 0.221E+03   -.293E+02 -.210E+02 -.724E+01
   0.264E+03 -.230E+03 0.284E+03   -.285E+03 0.246E+03 -.293E+03   0.204E+02 -.164E+02 0.886E+01
   0.141E+03 -.171E+03 0.511E+02   -.152E+03 0.191E+03 -.423E+02   0.113E+02 -.198E+02 -.885E+01
   -.185E+03 -.947E+01 -.375E+03   0.190E+03 -.613E+01 0.401E+03   -.491E+01 0.157E+02 -.264E+02
   -.828E+02 -.128E+03 0.348E+03   0.104E+03 0.115E+03 -.371E+03   -.208E+02 0.131E+02 0.232E+02
   0.101E+03 0.155E+03 -.368E+03   -.127E+03 -.146E+03 0.389E+03   0.255E+02 -.975E+01 -.217E+02
   0.377E+02 -.212E+03 0.242E+03   -.597E+02 0.205E+03 -.258E+03   0.221E+02 0.770E+01 0.168E+02
   0.145E+03 0.160E+03 -.423E+03   -.167E+03 -.151E+03 0.452E+03   0.228E+02 -.870E+01 -.290E+02
   -.937E+02 0.503E+02 0.140E+03   0.735E+02 -.555E+02 -.143E+03   0.203E+02 0.521E+01 0.315E+01
   0.816E+02 0.114E+03 -.325E+03   -.952E+02 -.996E+02 0.351E+03   0.137E+02 -.147E+02 -.259E+02
   0.968E+02 0.147E+03 0.463E+03   -.101E+03 -.153E+03 -.489E+03   0.461E+01 0.651E+01 0.262E+02
   -.142E+03 -.970E+02 -.194E+03   0.140E+03 0.970E+02 0.214E+03   0.252E+01 0.844E-01 -.202E+02
   -.902E+01 -.213E+03 -.815E+02   0.159E+01 0.218E+03 0.884E+02   0.744E+01 -.508E+01 -.690E+01
   0.312E+03 0.121E+03 0.157E+03   -.332E+03 -.150E+03 -.165E+03   0.197E+02 0.295E+02 0.843E+01
   0.269E+02 0.507E+03 -.982E+02   -.159E+02 -.536E+03 0.116E+03   -.111E+02 0.289E+02 -.177E+02
   -.129E+03 0.578E+02 0.376E+02   0.103E+03 -.609E+02 -.323E+02   0.261E+02 0.308E+01 -.529E+01
   0.317E+03 0.460E+01 0.111E+03   -.333E+03 -.300E+02 -.109E+03   0.167E+02 0.255E+02 -.171E+01
   -.409E+02 0.410E+03 -.111E+03   0.624E+02 -.434E+03 0.134E+03   -.216E+02 0.234E+02 -.226E+02
   0.345E+03 -.165E+03 -.123E+03   -.368E+03 0.154E+03 0.151E+03   0.234E+02 0.107E+02 -.285E+02
   -.141E+03 0.359E+03 0.608E+02   0.170E+03 -.376E+03 -.574E+02   -.287E+02 0.173E+02 -.341E+01
   0.117E+03 -.397E+03 0.362E+02   -.141E+03 0.411E+03 -.570E+02   0.246E+02 -.143E+02 0.208E+02
   -.394E+03 0.640E+02 -.380E+02   0.419E+03 -.499E+02 0.270E+02   -.256E+02 -.142E+02 0.111E+02
   0.203E+03 -.328E+03 -.412E+02   -.239E+03 0.340E+03 0.406E+02   0.362E+02 -.126E+02 0.602E+00
   0.909E+02 -.373E+03 0.984E+01   -.118E+03 0.390E+03 -.239E+02   0.275E+02 -.170E+02 0.141E+02
   -.366E+03 -.282E+03 -.219E+03   0.382E+03 0.299E+03 0.236E+03   -.168E+02 -.168E+02 -.164E+02
   -.273E+03 -.105E+03 -.133E+03   0.288E+03 0.134E+03 0.129E+03   -.147E+02 -.293E+02 0.421E+01
   0.316E+03 0.307E+03 -.444E+01   -.325E+03 -.335E+03 -.728E+01   0.931E+01 0.280E+02 0.118E+02
   0.860E+02 0.257E+03 0.853E+02   -.862E+02 -.265E+03 -.920E+02   0.212E+00 0.897E+01 0.665E+01
   0.286E+02 0.168E+03 0.174E+03   -.489E+02 -.157E+03 -.172E+03   0.203E+02 -.116E+02 -.141E+01
   -.106E+03 -.259E+03 -.225E+03   0.116E+03 0.268E+03 0.234E+03   -.101E+02 -.942E+01 -.842E+01
   -.485E+02 -.315E+03 -.470E+03   0.483E+02 0.328E+03 0.493E+03   0.215E+00 -.134E+02 -.228E+02
   0.206E+03 0.182E+03 -.359E+03   -.235E+03 -.169E+03 0.384E+03   0.286E+02 -.134E+02 -.246E+02
   -.132E+03 0.378E+03 0.355E+03   0.122E+03 -.398E+03 -.383E+03   0.102E+02 0.203E+02 0.283E+02
   -.196E+03 -.226E+03 0.324E+03   0.201E+03 0.212E+03 -.353E+03   -.462E+01 0.145E+02 0.294E+02
   0.136E+03 0.296E+03 -.363E+03   -.152E+03 -.302E+03 0.392E+03   0.166E+02 0.611E+01 -.289E+02
   0.599E+02 0.435E+03 0.275E+03   -.611E+02 -.456E+03 -.288E+03   0.116E+01 0.214E+02 0.127E+02
   0.161E+03 0.866E+02 -.273E+03   -.178E+03 -.954E+02 0.307E+03   0.171E+02 0.883E+01 -.335E+02
   -.160E+03 -.137E+03 0.347E+03   0.178E+03 0.117E+03 -.373E+03   -.182E+02 0.195E+02 0.258E+02
   -.317E+03 -.680E+02 0.472E+03   0.334E+03 0.676E+02 -.497E+03   -.169E+02 0.452E+00 0.246E+02
   0.544E+01 -.127E+03 -.395E+03   0.187E+02 0.134E+03 0.423E+03   -.242E+02 -.621E+01 -.282E+02
   0.802E+02 0.219E+03 0.498E+03   -.861E+02 -.229E+03 -.523E+03   0.590E+01 0.947E+01 0.255E+02
   0.272E+03 -.994E+02 0.295E+03   -.264E+03 0.120E+03 -.311E+03   -.883E+01 -.212E+02 0.166E+02
   -.197E+03 0.650E+02 -.140E+03   0.190E+03 -.859E+02 0.125E+03   0.670E+01 0.210E+02 0.150E+02
   0.244E+03 -.683E+02 0.342E+03   -.244E+03 0.967E+02 -.361E+03   0.484E+00 -.285E+02 0.190E+02
   0.733E+02 0.247E+02 0.308E+03   -.561E+02 -.493E+01 -.323E+03   -.173E+02 -.198E+02 0.153E+02
   -.138E+03 -.295E+02 -.354E+03   0.130E+03 0.985E+01 0.381E+03   0.788E+01 0.197E+02 -.274E+02
   -.240E+03 0.993E+02 -.281E+03   0.242E+03 -.128E+03 0.291E+03   -.183E+01 0.285E+02 -.973E+01
   0.334E+03 -.344E+03 0.145E+03   -.355E+03 0.360E+03 -.154E+03   0.207E+02 -.163E+02 0.930E+01
   0.123E+03 -.481E+03 0.228E+02   -.122E+03 0.503E+03 -.253E+02   -.108E+01 -.218E+02 0.248E+01
   0.497E+02 0.141E+03 -.231E+03   -.419E+02 -.133E+03 0.226E+03   -.786E+01 -.868E+01 0.526E+01
   -.264E+03 0.489E+01 -.173E+03   0.275E+03 0.472E+01 0.174E+03   -.116E+02 -.964E+01 -.188E+00
   0.157E+03 0.193E+03 -.525E+02   -.165E+03 -.193E+03 0.257E+02   0.787E+01 0.227E+00 0.269E+02
   0.264E+03 0.183E+03 -.894E+02   -.282E+03 -.196E+03 0.680E+02   0.183E+02 0.128E+02 0.215E+02
   -.207E+03 -.372E+02 -.620E+02   0.209E+03 0.409E+02 0.361E+02   -.222E+01 -.370E+01 0.259E+02
   -.330E+03 -.523E+02 -.867E+01   0.350E+03 0.698E+02 -.173E+02   -.201E+02 -.176E+02 0.261E+02
   0.112E+03 -.190E+03 -.504E+02   -.119E+03 0.199E+03 0.229E+02   0.726E+01 -.824E+01 0.277E+02
   0.354E+03 0.362E+02 -.456E+01   -.368E+03 -.480E+02 0.331E+02   0.145E+02 0.118E+02 -.286E+02
   -.123E+03 0.342E+03 0.119E+02   0.126E+03 -.360E+03 0.130E+02   -.312E+01 0.172E+02 -.250E+02
   0.139E+03 -.714E+01 0.205E+03   -.136E+03 0.717E+01 -.201E+03   -.339E+01 -.377E-01 -.374E+01
   0.273E+03 0.423E+02 0.104E+02   -.298E+03 -.565E+02 -.131E+02   0.251E+02 0.143E+02 0.266E+01
   -.254E+03 0.272E+03 -.907E+02   0.266E+03 -.284E+03 0.985E+02   -.118E+02 0.120E+02 -.782E+01
   -.121E+03 0.516E+03 -.141E+02   0.125E+03 -.545E+03 0.193E+02   -.347E+01 0.290E+02 -.525E+01
   -.131E+03 -.270E+03 -.153E+02   0.134E+03 0.273E+03 0.436E+02   -.369E+01 -.269E+01 -.284E+02
   -.271E+03 -.244E+03 0.112E+03   0.292E+03 0.256E+03 -.913E+02   -.205E+02 -.118E+02 -.204E+02
   0.616E+02 -.925E+01 -.940E+02   -.715E+02 -.164E+01 0.967E+02   0.990E+01 0.109E+02 -.277E+01
 -----------------------------------------------------------------------------------------------
   -.164E+02 -.347E+02 0.103E+02   0.125E-11 -.185E-11 -.284E-13   0.166E+02 0.344E+02 -.106E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96684      7.97141      6.97472        -0.004962     -0.009248      0.014014
     -1.38756      5.09668      7.49181         0.000711      0.010526     -0.001493
     -1.49213      2.74696      1.37529         0.013318      0.007727      0.000161
      4.32681      8.80718      8.01824        -0.007638     -0.003392     -0.001380
      3.96231      3.84632      6.08949        -0.012772     -0.010262     -0.007925
     -1.23902     10.35656     10.65986        -0.007757     -0.008086      0.006728
      8.51338      6.64110      3.17404         0.001777      0.004811     -0.004383
      8.47446      1.46893      3.15971        -0.002968     -0.009860      0.005763
      8.60726      9.03001     12.54178        -0.010428      0.004710     -0.004657
     -3.88712     11.49601     12.19894         0.010044     -0.000847     -0.005209
      5.59950      8.77615     12.58131         0.002606      0.007079     -0.000447
     -5.22192      9.17551      1.74272         0.002338     -0.002107     -0.001994
      1.71509      2.83015      1.53407        -0.015113     -0.006694     -0.000739
     -1.23520      2.58721     12.18926         0.008399      0.010397     -0.008733
     10.01087      4.14917      3.36229         0.005641      0.006499      0.004041
      5.50899      1.46799      2.74644         0.012488     -0.006481     -0.004346
      1.74979      5.13390     10.49049         0.016991      0.013819     -0.011001
      8.53075      1.30420      6.05043        -0.013807      0.008440      0.004750
     -1.23165     10.38947      7.56641         0.026145     -0.016068      0.000763
      5.56589      6.75708      3.22109        -0.003436      0.013891      0.011331
      1.72300     10.47611     10.99390        -0.002813      0.003711      0.012351
     -2.73145      7.75000     10.59382        -0.000731     -0.005306      0.001293
      8.48493      6.40670      6.36046        -0.004155     -0.009115      0.000483
     -1.26904      5.12276     10.62695        -0.011253     -0.000207     -0.003223
      5.51532      1.35306      5.99723         0.014493     -0.002308      0.007306
      5.46880      6.42259      6.46490        -0.004677      0.004403     -0.000697
     -2.88001      7.66521      7.41292         0.007474     -0.007435     -0.004756
      3.96626      4.16640      2.93370         0.000576     -0.005968      0.014793
      3.34637      7.87416     10.87356        -0.007114     -0.013937     -0.005373
     10.11302      3.97835      6.43609        -0.003269      0.006263      0.002000
      3.03371      0.12505      1.71398         0.004637      0.001940     -0.000118
      1.50621      5.00122      7.32126        -0.005061     -0.002255     -0.003601
      1.86160     10.45221      7.75210        -0.005821     -0.020940      0.013166
      2.01248      2.67534     12.23587        -0.005045     -0.001305     -0.002934
      5.39154      9.37273      1.88704        -0.003342      0.004840      0.002916
      4.30226     11.60566     12.20935        -0.004639     -0.008211      0.007190
     10.92616      0.26696      1.54361         0.000574     -0.004291      0.001449
     12.16963      1.11912      1.55643         0.005624      0.000773      0.004903
     -1.32583      8.73595     10.49390        -0.008780      0.003974     -0.008367
      0.14766      5.41644     11.11208         0.005855      0.008920      0.004776
     -1.88426      6.51938      6.87539        -0.005021      0.002042      0.002212
      1.86776      6.39082      6.89576        -0.004339     -0.007422     -0.011803
      6.88974      1.82987      6.44927         0.015542      0.008237     -0.010894
      5.07343     10.34699     11.91533        -0.004277     -0.005995     -0.003401
      6.80472      9.83178      2.05596        -0.003746      0.001854      0.005931
     -5.27203     10.49263     12.03690        -0.003029      0.003487     -0.008786
      8.72146      2.99447      3.52696         0.000664     -0.004302      0.004348
      4.88639      5.00132      6.80270        -0.007144     -0.009433      0.001431
      4.86219      3.08387      2.36718        -0.003442      0.009499     -0.001385
      2.32869      8.86621     11.38829         0.006252      0.005192      0.009582
      0.52869      9.81977      7.19921         0.015474     -0.013806      0.017345
      9.11019      4.92414      7.09320        -0.007764      0.008703      0.000479
      0.48784      2.53781     12.14929        -0.004884      0.001700     -0.005348
      2.30028      1.36581      2.25899        -0.000367      0.006849     -0.000748
      7.04978      6.54600      2.45461         0.007426      0.000556     -0.001498
     11.37023      3.32926      2.73007        -0.000004      0.003411     -0.002007
     -2.48637     10.92575     11.44334        -0.004063      0.001049      0.006350
     -1.69104      3.68956     10.89508         0.006938     -0.006743      0.004788
     11.40015      4.00573      7.35850        -0.002382     -0.002335      0.009064
      4.51462      7.38612      7.22888        -0.001167     -0.009697      0.006899
     -1.59984     11.69798      6.44762         0.011465     -0.017969      0.009653
      4.45322      7.63041     11.86555         0.000098     -0.001896      0.006331
      4.91037      8.37439      2.91999         0.003279     -0.002507     -0.001351
      4.50584      0.21125      2.14166         0.004401      0.007631     -0.009555
     -4.16412      7.55734      6.60950         0.009244      0.007019     -0.004736
      2.47691      3.86542     11.37197         0.003538      0.012430     -0.004072
      2.51889      4.05132      2.52573         0.017328      0.004531     -0.001015
      2.94339     11.62508     11.54855        -0.007390      0.001394      0.006254
      8.97929      8.17197      3.12936        -0.000427     -0.004406     -0.006138
      8.90122      0.06847      7.23861        -0.004234      0.026283     -0.004089
      2.41034      3.97905      6.56374         0.000548     -0.010797      0.002830
     -4.11192      8.18338     11.41601        -0.012742      0.003252     -0.004754
      9.71148      0.89776      2.14270        -0.004131      0.009838      0.008158
      0.03906      3.01304      1.63503         0.003084      0.001427     -0.003386
      0.13557     10.76716     11.42069         0.003298     -0.010999     -0.003376
     -2.25998      6.11521     11.13854        -0.007722      0.013501     -0.002146
      0.05335      4.66060      6.84434        -0.002433     -0.006634      0.003911
      2.98479      9.44568      7.26791         0.008994      0.002063      0.009448
      4.47848      2.39732      6.59760        -0.008634     -0.007865      0.002303
      7.16542      8.35238     12.22304        -0.001934      0.008782     -0.006280
      4.43272     10.65499      2.20706         0.008245     -0.004189      0.002788
      2.64576      1.42626     11.67993         0.010475     -0.003883     -0.001496
      9.58447      5.60417      2.58618        -0.003099     -0.002972      0.003259
      6.84193      6.57133      7.06865        -0.006454     -0.005402     -0.004002
      7.14332      1.22919      2.32599        -0.001953      0.004177      0.013304
     -2.15663      8.97046      7.10808        -0.002106     -0.001471      0.001860
      2.70220      6.57954     10.43920        -0.009898      0.001620      0.002632
      4.44336      5.56221      2.62960        -0.002866     -0.002731     -0.005982
     11.86360      1.13065     12.00788         0.005168      0.001375     -0.005103
     -4.37044     10.61894      2.24186         0.001186     -0.006946      0.003134
      9.65105      2.54260      6.50574        -0.000713     -0.013923      0.007022
     11.95722      3.21393     13.88209         0.005278     -0.006548     -0.003376
     -1.18392     10.96703      9.13609         0.002003      0.004838      0.004108
     -1.17269      5.26934      9.06054         0.005407      0.006798     -0.015084
      4.00767      8.49340      9.57078        -0.000664      0.011917      0.001790
      5.34834      1.40403      4.50834        -0.009760     -0.007889     -0.006479
      4.99892      8.94437      0.49035         0.007038      0.003999      0.002552
      2.96756      0.11741      0.20802        -0.012008      0.002647     -0.002467
     10.54368      4.44524      5.07416         0.000814     -0.001038     -0.004658
      5.34409      6.67412      4.99692        -0.003653      0.000194     -0.002656
     -3.13914      7.40772      8.86610        -0.008978     -0.002697     -0.017694
      1.63031      4.68241      8.78982        -0.002608      0.005680     -0.002008
      4.03389      4.01252      4.51229        -0.004468     -0.005107     -0.005275
      3.94055     11.55654     13.78281         0.009878      0.007631      0.003199
     -4.98822      8.72111      0.12540        -0.008781      0.011524     -0.003451
      8.59905      0.58363      4.50317         0.006153     -0.002542     -0.008414
      1.91297     10.49646      9.23839         0.005610      0.003308     -0.023373
      2.43479      2.97895     13.67317         0.002529      0.003163      0.007053
      8.20995      6.21251      4.72408        -0.002184      0.002143     -0.000530
 -----------------------------------------------------------------------------------
    total drift:                                0.141058     -0.238614     -0.282723


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75597936 eV

  energy  without entropy=    -1002.75597936  energy(sigma->0) =    -1002.75597936
 
 d Force = 0.7424087E-03[ 0.758E-04, 0.141E-02]  d Energy = 0.7511049E-03-0.870E-05
 d Force =-0.1443114E+01[-0.145E+01,-0.144E+01]  d Ewald  =-0.1171411E+01-0.272E+00


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


    POTLOK:  cpu time      2.4977: real time      2.5042


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


 stress matrix after NEB project (eV)
     -0.15060      0.04222     -0.00371
      0.04539     -0.11334      0.02445
     -0.00337      0.02590     -0.11944
  FORCES: max atom, RMS     0.030698    0.012801
  FORCE total and by dimension    0.133650    0.026283
  Stress total and by dimension    0.234369    0.150603


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44854.79 KBytes
  max/ min on nodes  :       1652.03        956.82

    ORTHCH:  cpu time      0.1757: real time      0.1761
    POTLOK:  cpu time      2.5303: real time      2.5370
    EDDIAG:  cpu time      0.6201: real time      0.6218
     LOOP+:  cpu time    522.8892: real time    524.3116


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      3.2301: real time      3.2387
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2386: real time      3.2472

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) :-0.2767629E-06  (-0.9981279E-04)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0720322 magnetization       0.0629210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78294438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79126270
  PAW double counting   =     84692.02543785   -92126.33455210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.32558709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75597971 eV

  energy without entropy =    -1002.75597971  energy(sigma->0) =    -1002.75597971


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




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


    TRIAL :  cpu time      3.5970: real time      3.6067
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5982: real time      3.6082

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.7410184E-05  (-0.7410713E-05)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0720322 magnetization       0.0629210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78294438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79126270
  PAW double counting   =     84692.02543785   -92126.33455210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.32559450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598712 eV

  energy without entropy =    -1002.75598712  energy(sigma->0) =    -1002.75598712


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    TRIAL :  cpu time      3.5092: real time      3.5184
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5102: real time      3.5197

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.8422794E-06  (-0.8432547E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0720322 magnetization       0.0629210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78294438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79126270
  PAW double counting   =     84692.02543785   -92126.33455210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.32559534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598797 eV

  energy without entropy =    -1002.75598797  energy(sigma->0) =    -1002.75598797


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      2.7570: real time      2.7644
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7581: real time      2.7658

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.1088338E-06  (-0.1080285E-06)
 number of electron     771.0000014 magnetization       1.0000000
 augmentation part      164.0720322 magnetization       0.0629210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78294438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79126270
  PAW double counting   =     84692.02543785   -92126.33455210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.32559545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598807 eV

  energy without entropy =    -1002.75598807  energy(sigma->0) =    -1002.75598807


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




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


    TRIAL :  cpu time      2.4226: real time      2.4291
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      2.5653: real time      2.5721

 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.2414163E-07  (-0.2436929E-07)
 number of electron     771.0000015 magnetization       1.0000000
 augmentation part      164.0653675 magnetization       0.0629589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78294438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79126270
  PAW double counting   =     84692.02543785   -92126.33455210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.32559548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75598810 eV

  energy without entropy =    -1002.75598810  energy(sigma->0) =    -1002.75598810


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




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


    POTLOK:  cpu time      0.4453: real time      0.4467
    SETDIJ:  cpu time      1.9943: real time      1.9995
    TRIAL :  cpu time      2.2195: real time      2.2256
    CORREC:  cpu time      3.4881: real time      3.4976
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      8.2925: real time      8.3153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4429417E-04  (-0.7906352E-08)
 number of electron     771.0000015 magnetization       1.0000000
 augmentation part      164.0653790 magnetization       0.0629587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78964954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79184719
  PAW double counting   =     84692.60498782   -92126.70963403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.52398715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75603239 eV

  energy without entropy =    -1002.75603239  energy(sigma->0) =    -1002.75603239


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      2.1275: real time      2.1330
    TRIAL :  cpu time      2.2231: real time      2.2292
    CORREC:  cpu time      3.7052: real time      3.7153
    EDDIAG:  cpu time      0.5943: real time      0.5961
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      9.2605: real time      9.2856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5931361E-07  (-0.5604642E-08)
 number of electron     771.0000015 magnetization       1.0000000
 augmentation part      164.0653887 magnetization       0.0629585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1021.77806718
  Ewald energy   TEWEN  =     -6074.18450547
  -Hartree energ DENC   =    -63695.78954799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.79186606
  PAW double counting   =     84692.60234065   -92126.70713805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.52395632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75603233 eV

  energy without entropy =    -1002.75603233  energy(sigma->0) =    -1002.75603233


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


  average scaling for gradient   0.9096


 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 -88.1624       2 -54.4392       3 -51.8164       4 -54.5559       5 -54.7817
       6 -50.7639       7 -50.5839       8 -52.1061       9 -50.2420      10-103.6247
      11-105.1305      12-103.8644      13-104.7649      14-105.3344      15-104.0018
      16-105.1534      17-106.0124      18-105.6879      19-105.9451      20-105.3427
      21-105.4414      22-104.2119      23-105.4621      24 -85.1284      25 -85.4654
      26 -86.1541      27 -85.3612      28 -85.1726      29 -85.5029      30 -85.1307
      31 -83.6989      32 -85.9873      33 -86.0643      34 -84.2063      35 -85.2471
      36 -85.5957      37 -86.2937      38-126.0369      39-122.8719      40-125.3515
      41-126.4963      42-125.7159      43-125.4806      44-125.4478      45-124.9423
      46-122.2396      47-123.5230      48-126.9992      49-125.1805      50-125.4511
      51-126.7941      52-125.2382      53-124.6787      54-124.1712      55-123.0200
      56-123.3407      57-122.5350      58-125.2320      59-126.3557      60-126.9872
      61-125.6023      62-125.3158      63-125.2607      64-124.1583      65-125.3558
      66-124.7645      67-125.0220      68-125.5169      69-122.4851      70-125.9455
      71-126.9752      72-122.4746      73-126.3179      74-123.6025      75-123.0970
      76-124.8245      77-126.8337      78-127.0511      79-126.5877      80-122.7528
      81-126.9727      82-124.0586      83-122.5817      84-125.8879      85-123.6651
      86-125.6655      87-125.7760      88-125.1740      89-125.6065      90-123.8739
      91-125.4711      92-123.6513      93-123.2896      94-126.4809      95-126.7047
      96-125.3480      97-125.3604      98-123.9015      99-124.8764     100-125.9000
     101-125.0587     102-125.9787     103-126.5713     104-127.1437     105-122.3106
     106-123.9297     107-125.9091     108-124.4647     109-123.2118
 
 
 
 E-fermi :  -0.6726     XC(G=0):  -6.8148     alpha+bet : -6.2774

 Fermi energy:        -0.6726139836

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7367      1.00000
      2    -140.5035      1.00000
      3    -140.3855      1.00000
      4    -138.0391      1.00000
      5    -137.7425      1.00000
      6    -136.6953      1.00000
      7    -136.5103      1.00000
      8    -136.1765      1.00000
      9    -115.5100      1.00000
     10    -106.8365      1.00000
     11    -106.7714      1.00000
     12    -106.5108      1.00000
     13    -106.2845      1.00000
     14    -106.2597      1.00000
     15    -106.1664      1.00000
     16    -106.1604      1.00000
     17    -105.9762      1.00000
     18    -105.9527      1.00000
     19    -105.5899      1.00000
     20    -105.0358      1.00000
     21    -104.8253      1.00000
     22    -104.6910      1.00000
     23    -104.4472      1.00000
     24     -94.9682      1.00000
     25     -94.9647      1.00000
     26     -94.9383      1.00000
     27     -94.7639      1.00000
     28     -94.7265      1.00000
     29     -94.7240      1.00000
     30     -94.6211      1.00000
     31     -94.5945      1.00000
     32     -94.5942      1.00000
     33     -92.3296      1.00000
     34     -92.2233      1.00000
     35     -92.2068      1.00000
     36     -92.0412      1.00000
     37     -91.9180      1.00000
     38     -91.9077      1.00000
     39     -90.9263      1.00000
     40     -90.9099      1.00000
     41     -90.8982      1.00000
     42     -90.7561      1.00000
     43     -90.7242      1.00000
     44     -90.6940      1.00000
     45     -90.4016      1.00000
     46     -90.3875      1.00000
     47     -90.3827      1.00000
     48     -71.5321      1.00000
     49     -71.3733      1.00000
     50     -71.3443      1.00000
     51     -66.5939      1.00000
     52     -66.5645      1.00000
     53     -66.5482      1.00000
     54     -66.5379      1.00000
     55     -66.4998      1.00000
     56     -66.4466      1.00000
     57     -66.2717      1.00000
     58     -66.2497      1.00000
     59     -66.1963      1.00000
     60     -66.0416      1.00000
     61     -66.0355      1.00000
     62     -66.0213      1.00000
     63     -66.0065      1.00000
     64     -65.9725      1.00000
     65     -65.9432      1.00000
     66     -65.9234      1.00000
     67     -65.9090      1.00000
     68     -65.9016      1.00000
     69     -65.8964      1.00000
     70     -65.8541      1.00000
     71     -65.8435      1.00000
     72     -65.7494      1.00000
     73     -65.7201      1.00000
     74     -65.7042      1.00000
     75     -65.6974      1.00000
     76     -65.6605      1.00000
     77     -65.6234      1.00000
     78     -65.3396      1.00000
     79     -65.3230      1.00000
     80     -65.2903      1.00000
     81     -64.8133      1.00000
     82     -64.7756      1.00000
     83     -64.7011      1.00000
     84     -64.5979      1.00000
     85     -64.5527      1.00000
     86     -64.5085      1.00000
     87     -64.4689      1.00000
     88     -64.4234      1.00000
     89     -64.3621      1.00000
     90     -64.2198      1.00000
     91     -64.1772      1.00000
     92     -64.1307      1.00000
     93     -25.9571      1.00000
     94     -25.6555      1.00000
     95     -25.5049      1.00000
     96     -25.4198      1.00000
     97     -24.9470      1.00000
     98     -24.8962      1.00000
     99     -24.8632      1.00000
    100     -24.8342      1.00000
    101     -24.5830      1.00000
    102     -24.5692      1.00000
    103     -24.5239      1.00000
    104     -24.1994      1.00000
    105     -23.8995      1.00000
    106     -23.6841      1.00000
    107     -23.5166      1.00000
    108     -23.4422      1.00000
    109     -23.1825      1.00000
    110     -23.1568      1.00000
    111     -23.1050      1.00000
    112     -23.0623      1.00000
    113     -23.0205      1.00000
    114     -22.9790      1.00000
    115     -22.9544      1.00000
    116     -22.9068      1.00000
    117     -22.8746      1.00000
    118     -22.8025      1.00000
    119     -22.6882      1.00000
    120     -22.6332      1.00000
    121     -22.6006      1.00000
    122     -22.5738      1.00000
    123     -22.5567      1.00000
    124     -22.4259      1.00000
    125     -22.3082      1.00000
    126     -22.2228      1.00000
    127     -22.1943      1.00000
    128     -22.1683      1.00000
    129     -22.1232      1.00000
    130     -22.0770      1.00000
    131     -21.9999      1.00000
    132     -21.9836      1.00000
    133     -21.9382      1.00000
    134     -21.9239      1.00000
    135     -21.8545      1.00000
    136     -21.8313      1.00000
    137     -21.7585      1.00000
    138     -21.7188      1.00000
    139     -21.6891      1.00000
    140     -21.6674      1.00000
    141     -21.2395      1.00000
    142     -21.0838      1.00000
    143     -20.9180      1.00000
    144     -20.8991      1.00000
    145     -20.7212      1.00000
    146     -20.6506      1.00000
    147     -20.6083      1.00000
    148     -20.5230      1.00000
    149     -20.3468      1.00000
    150     -20.3273      1.00000
    151     -20.0132      1.00000
    152     -19.8473      1.00000
    153     -19.8367      1.00000
    154     -19.8122      1.00000
    155     -19.5858      1.00000
    156     -19.3272      1.00000
    157     -19.2219      1.00000
    158     -19.0993      1.00000
    159     -18.9537      1.00000
    160     -18.8255      1.00000
    161     -18.7870      1.00000
    162     -18.7484      1.00000
    163     -18.5172      1.00000
    164     -18.3418      1.00000
    165     -14.4035      1.00000
    166     -14.2590      1.00000
    167     -13.7789      1.00000
    168     -13.3526      1.00000
    169     -12.8113      1.00000
    170     -12.7527      1.00000
    171     -12.6450      1.00000
    172     -12.4406      1.00000
    173     -12.2579      1.00000
    174     -12.0819      1.00000
    175     -11.9861      1.00000
    176     -11.5860      1.00000
    177     -11.3204      1.00000
    178     -11.1338      1.00000
    179     -10.8566      1.00000
    180     -10.7764      1.00000
    181     -10.7229      1.00000
    182     -10.5617      1.00000
    183     -10.4837      1.00000
    184     -10.4358      1.00000
    185     -10.2987      1.00000
    186     -10.2182      1.00000
    187     -10.1879      1.00000
    188      -9.9907      1.00000
    189      -9.9435      1.00000
    190      -9.9070      1.00000
    191      -9.7890      1.00000
    192      -9.7790      1.00000
    193      -9.6786      1.00000
    194      -9.5111      1.00000
    195      -9.4102      1.00000
    196      -9.3684      1.00000
    197      -9.2396      1.00000
    198      -9.2213      1.00000
    199      -9.1627      1.00000
    200      -9.1064      1.00000
    201      -9.0642      1.00000
    202      -9.0216      1.00000
    203      -8.9422      1.00000
    204      -8.8796      1.00000
    205      -8.8025      1.00000
    206      -8.7608      1.00000
    207      -8.6804      1.00000
    208      -8.6421      1.00000
    209      -8.5919      1.00000
    210      -8.4947      1.00000
    211      -8.4591      1.00000
    212      -8.4098      1.00000
    213      -8.2449      1.00000
    214      -8.2045      1.00000
    215      -8.0165      1.00000
    216      -7.9211      1.00000
    217      -7.8840      1.00000
    218      -7.8151      1.00000
    219      -7.7588      1.00000
    220      -7.7448      1.00000
    221      -7.7096      1.00000
    222      -7.6859      1.00000
    223      -7.6189      1.00000
    224      -7.5821      1.00000
    225      -7.5041      1.00000
    226      -7.4620      1.00000
    227      -7.4105      1.00000
    228      -7.3146      1.00000
    229      -7.2970      1.00000
    230      -7.2804      1.00000
    231      -7.1929      1.00000
    232      -7.1377      1.00000
    233      -7.0595      1.00000
    234      -7.0045      1.00000
    235      -6.9216      1.00000
    236      -6.9045      1.00000
    237      -6.8768      1.00000
    238      -6.8075      1.00000
    239      -6.7788      1.00000
    240      -6.7180      1.00000
    241      -6.6880      1.00000
    242      -6.5979      1.00000
    243      -6.5864      1.00000
    244      -6.5039      1.00000
    245      -6.4290      1.00000
    246      -6.4134      1.00000
    247      -6.3927      1.00000
    248      -6.3655      1.00000
    249      -6.2776      1.00000
    250      -6.2383      1.00000
    251      -6.1673      1.00000
    252      -6.1567      1.00000
    253      -6.1372      1.00000
    254      -6.1071      1.00000
    255      -6.0881      1.00000
    256      -6.0604      1.00000
    257      -6.0249      1.00000
    258      -5.9933      1.00000
    259      -5.9639      1.00000
    260      -5.9242      1.00000
    261      -5.8960      1.00000
    262      -5.8496      1.00000
    263      -5.8104      1.00000
    264      -5.8005      1.00000
    265      -5.7591      1.00000
    266      -5.7404      1.00000
    267      -5.7207      1.00000
    268      -5.6936      1.00000
    269      -5.6741      1.00000
    270      -5.6454      1.00000
    271      -5.6308      1.00000
    272      -5.5993      1.00000
    273      -5.5585      1.00000
    274      -5.5297      1.00000
    275      -5.5188      1.00000
    276      -5.4761      1.00000
    277      -5.4604      1.00000
    278      -5.4252      1.00000
    279      -5.3943      1.00000
    280      -5.3793      1.00000
    281      -5.3642      1.00000
    282      -5.3418      1.00000
    283      -5.3270      1.00000
    284      -5.3001      1.00000
    285      -5.2754      1.00000
    286      -5.2529      1.00000
    287      -5.2372      1.00000
    288      -5.2156      1.00000
    289      -5.1963      1.00000
    290      -5.1742      1.00000
    291      -5.1358      1.00000
    292      -5.0766      1.00000
    293      -5.0340      1.00000
    294      -4.9920      1.00000
    295      -4.9609      1.00000
    296      -4.9052      1.00000
    297      -4.8679      1.00000
    298      -4.8304      1.00000
    299      -4.7964      1.00000
    300      -4.7735      1.00000
    301      -4.7175      1.00000
    302      -4.6818      1.00000
    303      -4.6504      1.00000
    304      -4.5918      1.00000
    305      -4.5625      1.00000
    306      -4.5500      1.00000
    307      -4.5091      1.00000
    308      -4.4694      1.00000
    309      -4.4408      1.00000
    310      -4.4209      1.00000
    311      -4.3719      1.00000
    312      -4.3593      1.00000
    313      -4.3210      1.00000
    314      -4.3044      1.00000
    315      -4.2675      1.00000
    316      -4.2524      1.00000
    317      -4.2202      1.00000
    318      -4.2017      1.00000
    319      -4.1606      1.00000
    320      -4.1072      1.00000
    321      -4.1012      1.00000
    322      -4.0726      1.00000
    323      -4.0526      1.00000
    324      -4.0174      1.00000
    325      -3.9580      1.00000
    326      -3.9289      1.00000
    327      -3.9227      1.00000
    328      -3.8531      1.00000
    329      -3.8458      1.00000
    330      -3.8269      1.00000
    331      -3.8143      1.00000
    332      -3.7938      1.00000
    333      -3.7573      1.00000
    334      -3.7167      1.00000
    335      -3.6919      1.00000
    336      -3.6633      1.00000
    337      -3.6611      1.00000
    338      -3.6230      1.00000
    339      -3.6030      1.00000
    340      -3.5510      1.00000
    341      -3.5105      1.00000
    342      -3.4950      1.00000
    343      -3.4408      1.00000
    344      -3.4161      1.00000
    345      -3.3971      1.00000
    346      -3.3534      1.00000
    347      -3.2985      1.00000
    348      -3.2062      1.00000
    349      -3.1840      1.00000
    350      -3.1407      1.00000
    351      -3.0172      1.00000
    352      -3.0063      1.00000
    353      -2.9413      1.00000
    354      -2.9042      1.00000
    355      -2.8886      1.00000
    356      -2.8718      1.00000
    357      -2.8286      1.00000
    358      -2.7989      1.00000
    359      -2.7328      1.00000
    360      -2.6929      1.00000
    361      -2.6661      1.00000
    362      -2.6296      1.00000
    363      -2.5325      1.00000
    364      -2.4212      1.00000
    365      -2.3903      1.00000
    366      -2.3660      1.00000
    367      -2.3518      1.00000
    368      -2.3064      1.00000
    369      -2.2820      1.00000
    370      -2.2235      1.00000
    371      -2.1769      1.00000
    372      -2.1275      1.00000
    373      -1.9247      1.00000
    374      -1.8805      1.00000
    375      -1.8415      1.00000
    376      -1.7976      1.00000
    377      -1.7604      1.00000
    378      -1.7311      1.00000
    379      -1.6521      1.00000
    380      -1.6160      1.00000
    381      -1.5734      1.00000
    382      -1.4307      1.00000
    383      -1.3768      1.00000
    384      -1.3491      1.00000
    385      -1.2435      1.00000
    386      -0.9529      1.00000
    387       2.7945      0.00000
    388       3.8239      0.00000
    389       4.0210      0.00000
    390       4.1357      0.00000
    391       4.3714      0.00000
    392       4.5771      0.00000
    393       4.6768      0.00000
    394       4.7487      0.00000
    395       5.0176      0.00000
    396       5.0640      0.00000
    397       5.2096      0.00000
    398       5.2877      0.00000
    399       5.3500      0.00000
    400       5.4255      0.00000
    401       5.6311      0.00000
    402       5.6815      0.00000
    403       5.7699      0.00000
    404       5.8217      0.00000
    405       5.8785      0.00000
    406       5.9146      0.00000
    407       5.9695      0.00000
    408       6.0048      0.00000
    409       6.0367      0.00000
    410       6.0635      0.00000
    411       6.0838      0.00000
    412       6.1496      0.00000
    413       6.1653      0.00000
    414       6.2447      0.00000
    415       6.2670      0.00000
    416       6.2810      0.00000
    417       6.3046      0.00000
    418       6.4332      0.00000
    419       6.4728      0.00000
    420       6.5186      0.00000
    421       6.5599      0.00000
    422       6.5731      0.00000
    423       6.6231      0.00000
    424       6.6686      0.00000
    425       6.7140      0.00000
    426       6.7543      0.00000
    427       6.7915      0.00000
    428       6.8625      0.00000
    429       6.9420      0.00000
    430       6.9848      0.00000
    431       6.9906      0.00000
    432       7.0333      0.00000
    433       7.0561      0.00000
    434       7.1179      0.00000
    435       7.1359      0.00000
    436       7.1787      0.00000
    437       7.2177      0.00000
    438       7.2375      0.00000
    439       7.2584      0.00000
    440       7.3071      0.00000
    441       7.3626      0.00000
    442       7.3867      0.00000
    443       7.4241      0.00000
    444       7.4571      0.00000
    445       7.4879      0.00000
    446       7.4967      0.00000
    447       7.5296      0.00000
    448       7.5464      0.00000
    449       7.5619      0.00000
    450       7.6019      0.00000
    451       7.6432      0.00000
    452       7.6919      0.00000
    453       7.7008      0.00000
    454       7.7345      0.00000
    455       7.7760      0.00000
    456       7.7869      0.00000
    457       7.8347      0.00000
    458       7.8594      0.00000
    459       7.8691      0.00000
    460       7.9080      0.00000
    461       7.9449      0.00000
    462       7.9789      0.00000
    463       8.0072      0.00000
    464       8.0331      0.00000
    465       8.0639      0.00000
    466       8.1226      0.00000
    467       8.1295      0.00000
    468       8.2017      0.00000
    469       8.2211      0.00000
    470       8.2380      0.00000
    471       8.2587      0.00000
    472       8.2942      0.00000
    473       8.3393      0.00000
    474       8.3510      0.00000
    475       8.3984      0.00000
    476       8.4275      0.00000
    477       8.4544      0.00000
    478       8.5088      0.00000
    479       8.5133      0.00000
    480       8.5449      0.00000
    481       8.5788      0.00000
    482       8.5929      0.00000
    483       8.6033      0.00000
    484       8.6738      0.00000
    485       8.7070      0.00000
    486       8.7208      0.00000
    487       8.7328      0.00000
    488       8.7735      0.00000
    489       8.7873      0.00000
    490       8.8458      0.00000
    491       8.8603      0.00000
    492       8.9078      0.00000
    493       8.9633      0.00000
    494       8.9917      0.00000
    495       9.0482      0.00000
    496       9.0774      0.00000
    497       9.1133      0.00000
    498       9.1204      0.00000
    499       9.1426      0.00000
    500       9.1962      0.00000
    501       9.2230      0.00000
    502       9.2317      0.00000
    503       9.3053      0.00000
    504       9.3247      0.00000
    505       9.3612      0.00000
    506       9.3910      0.00000
    507       9.4343      0.00000
    508       9.4569      0.00000
    509       9.4971      0.00000
    510       9.5214      0.00000
    511       9.5629      0.00000
    512       9.6020      0.00000
    513       9.6696      0.00000
    514       9.6802      0.00000
    515       9.7086      0.00000
    516       9.7379      0.00000
    517       9.7953      0.00000
    518       9.8212      0.00000
    519       9.8503      0.00000
    520       9.8747      0.00000
 Fermi energy:        -0.6726139836

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7366      1.00000
      2    -140.4104      1.00000
      3    -140.3855      1.00000
      4    -138.0391      1.00000
      5    -137.7425      1.00000
      6    -136.6953      1.00000
      7    -136.5104      1.00000
      8    -136.1766      1.00000
      9    -115.4863      1.00000
     10    -106.8364      1.00000
     11    -106.7712      1.00000
     12    -106.5108      1.00000
     13    -106.2845      1.00000
     14    -106.2597      1.00000
     15    -106.1664      1.00000
     16    -106.1604      1.00000
     17    -105.9762      1.00000
     18    -105.9527      1.00000
     19    -105.5899      1.00000
     20    -105.0358      1.00000
     21    -104.8253      1.00000
     22    -104.6910      1.00000
     23    -104.4472      1.00000
     24     -94.9681      1.00000
     25     -94.9647      1.00000
     26     -94.9383      1.00000
     27     -94.6289      1.00000
     28     -94.6211      1.00000
     29     -94.6207      1.00000
     30     -94.5945      1.00000
     31     -94.5942      1.00000
     32     -94.5436      1.00000
     33     -92.3296      1.00000
     34     -92.2233      1.00000
     35     -92.2068      1.00000
     36     -92.0412      1.00000
     37     -91.9180      1.00000
     38     -91.9077      1.00000
     39     -90.9263      1.00000
     40     -90.9099      1.00000
     41     -90.8982      1.00000
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--------------------------------------------------------------------------------------------------------


 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
-79.931  16.350 -16.505  -0.039   0.011   0.092  -0.034   0.010
 16.350   3.734  -6.545   0.007  -0.002  -0.010   0.006  -0.003
-16.505  -6.545  15.600  -0.003   0.005   0.025   0.001   0.001
 -0.039   0.007  -0.003 -74.275   0.000   0.004 -64.731   0.002
  0.011  -0.002   0.005   0.000 -74.284   0.004   0.002 -64.760
  0.092  -0.010   0.025   0.004   0.004 -74.252  -0.004   0.003
 -0.034   0.006   0.001 -64.731   0.002  -0.004 -56.468   0.003
  0.010  -0.003   0.001   0.002 -64.760   0.003   0.003 -56.508
  0.081  -0.009   0.012  -0.004   0.003 -64.729  -0.010   0.002
 -0.025  -0.001   0.000   7.858  -0.014   0.073   4.374  -0.016
  0.012  -0.000  -0.015  -0.014   8.034   0.006  -0.016   4.573
  0.040  -0.019  -0.002   0.073   0.006   8.015   0.081   0.007
 -0.004  -0.036   0.026   0.064  -0.003  -0.038   0.055  -0.003
  0.002   0.007  -0.003   0.011  -0.037  -0.003   0.010  -0.033
 -0.020  -0.029   0.017   0.019   0.010  -0.038   0.016   0.008
  0.003  -0.003   0.003  -0.003   0.063   0.009  -0.003   0.055
  0.003  -0.039   0.025   0.032  -0.001   0.066   0.027  -0.001
 -0.071   0.015   0.132  -0.042   0.000   0.027  -0.038   0.000
  0.015  -0.002  -0.031  -0.006   0.026   0.000  -0.007   0.024
 -0.050   0.010   0.121  -0.016  -0.011   0.024  -0.014  -0.011
 -0.008   0.002   0.008   0.000  -0.046  -0.008   0.000  -0.041
 -0.084   0.016   0.148  -0.027  -0.001  -0.045  -0.024  -0.001
  0.131   0.055  -0.053   0.023   0.003  -0.011   0.017   0.003
 -0.027  -0.013   0.011   0.004  -0.011   0.003   0.003  -0.008
  0.105   0.050  -0.048   0.008   0.012  -0.011   0.008   0.012
  0.011   0.003  -0.003   0.003   0.029   0.008   0.003   0.022
  0.145   0.060  -0.055   0.014   0.002   0.025   0.013   0.002
 -0.003   0.000   0.008  -0.028  -0.001  -0.019  -0.020  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.003  -0.035   0.003   0.010  -0.025   0.002
 -0.002  -0.000   0.005  -0.005  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.010  -0.001  -0.014   0.007  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017  -0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.034   0.001  -0.027   0.024   0.001
  0.004   0.002   0.002   0.032   0.003   0.017   0.040   0.002
  0.005   0.003  -0.001   0.004   0.015  -0.004   0.004   0.021
  0.002   0.003   0.005   0.052  -0.002  -0.016   0.058  -0.004
  0.003   0.003   0.000   0.008   0.026  -0.002   0.009   0.032
  0.004   0.003  -0.001  -0.016  -0.001   0.021  -0.017  -0.001
  0.003   0.002  -0.000   0.010   0.012  -0.002   0.011   0.019
  0.000  -0.001  -0.005  -0.047  -0.002   0.027  -0.053  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.932  16.345 -16.501  -0.038   0.012   0.093  -0.034   0.010
 16.345   3.734  -6.547   0.006  -0.002  -0.011   0.006  -0.003
-16.501  -6.547  15.594  -0.002   0.005   0.027   0.001   0.001
 -0.038   0.006  -0.002 -74.250   0.002   0.001 -64.710   0.003
  0.012  -0.002   0.005   0.002 -74.279   0.005   0.003 -64.755
  0.093  -0.011   0.027   0.001   0.005 -74.232  -0.007   0.003
 -0.034   0.006   0.001 -64.710   0.003  -0.007 -56.450   0.004
  0.010  -0.003   0.001   0.003 -64.755   0.003   0.004 -56.504
  0.082  -0.009   0.013  -0.007   0.003 -64.712  -0.012   0.003
 -0.024  -0.000   0.000   7.872  -0.013   0.073   4.385  -0.016
  0.013  -0.000  -0.015  -0.013   8.041   0.007  -0.016   4.579
  0.042  -0.018  -0.002   0.073   0.007   8.029   0.080   0.007
 -0.008  -0.036   0.026   0.065  -0.003  -0.037   0.056  -0.003
  0.004   0.007  -0.003   0.011  -0.036  -0.003   0.010  -0.032
 -0.031  -0.027   0.016   0.019   0.010  -0.039   0.016   0.008
  0.004  -0.003   0.003  -0.003   0.064   0.010  -0.003   0.055
  0.000  -0.039   0.025   0.033  -0.001   0.066   0.028  -0.001
 -0.069   0.015   0.132  -0.044   0.000   0.024  -0.039   0.000
  0.013  -0.002  -0.031  -0.006   0.025   0.000  -0.007   0.023
 -0.041   0.010   0.125  -0.016  -0.011   0.025  -0.014  -0.011
 -0.008   0.002   0.007   0.000  -0.046  -0.008   0.000  -0.042
 -0.082   0.016   0.148  -0.029  -0.001  -0.046  -0.025  -0.001
  0.130   0.055  -0.056   0.024   0.003  -0.007   0.019   0.003
 -0.026  -0.013   0.012   0.004  -0.010   0.003   0.003  -0.007
  0.098   0.051  -0.052   0.008   0.012  -0.012   0.008   0.012
  0.012   0.003  -0.003   0.003   0.030   0.008   0.003   0.023
  0.145   0.060  -0.058   0.016   0.002   0.027   0.015   0.002
 -0.003   0.000   0.009  -0.027  -0.001  -0.017  -0.019  -0.001
 -0.002  -0.001   0.004  -0.003  -0.016   0.004  -0.002  -0.011
 -0.001  -0.001   0.002  -0.037   0.003   0.011  -0.026   0.002
 -0.002  -0.000   0.005  -0.006  -0.021   0.002  -0.004  -0.015
 -0.002   0.000   0.006   0.011  -0.001  -0.015   0.008  -0.000
 -0.002  -0.000   0.004  -0.006  -0.017   0.000  -0.005  -0.011
 -0.001   0.001   0.004   0.037   0.001  -0.028   0.027   0.001
  0.003   0.003   0.001   0.029   0.002   0.008   0.037   0.002
  0.005   0.003  -0.001   0.005   0.014  -0.006   0.005   0.020
  0.002   0.003   0.005   0.060  -0.002  -0.018   0.064  -0.004
  0.003   0.003   0.000   0.009   0.027  -0.002   0.010   0.034
  0.004   0.002  -0.001  -0.018  -0.002   0.025  -0.019  -0.001
  0.003   0.002  -0.000   0.010   0.011  -0.003   0.010   0.019
  0.000  -0.001  -0.005  -0.062  -0.003   0.033  -0.066  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.000   0.001   0.000
  0.002   0.914   0.002   0.115  -0.080  -0.127  -0.121   0.087   0.137   0.003  -0.002  -0.003   0.310  -0.067   0.278   0.020
  0.004   0.002   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.000
 -0.001   0.115   0.000   3.870   0.129  -0.613  -2.022  -0.138   0.655   0.048   0.003  -0.015   0.065   0.025  -0.011  -0.012
  0.000  -0.080  -0.000   0.129   2.219  -0.029  -0.138  -0.251   0.030   0.003   0.008  -0.001  -0.023  -0.038  -0.033   0.013
  0.001  -0.127  -0.002  -0.613  -0.029   2.489   0.655   0.030  -0.541  -0.015  -0.001   0.014   0.014  -0.041   0.011  -0.010
  0.001  -0.121  -0.000  -2.022  -0.138   0.655   2.187   0.148  -0.700  -0.052  -0.003   0.016  -0.072  -0.027   0.011   0.013
 -0.000   0.087   0.000  -0.138  -0.251   0.030   0.148   0.291  -0.032  -0.003  -0.008   0.001   0.025   0.041   0.036  -0.015
 -0.001   0.137   0.001   0.655   0.030  -0.541  -0.700  -0.032   0.602   0.016   0.001  -0.014  -0.014   0.045  -0.011   0.011
 -0.000   0.003   0.000   0.048   0.003  -0.015  -0.052  -0.003   0.016   0.001   0.000  -0.000   0.002   0.001   0.000  -0.000
 -0.000  -0.002  -0.000   0.003   0.008  -0.001  -0.003  -0.008   0.001   0.000   0.000  -0.000  -0.001  -0.002  -0.001   0.000
 -0.000  -0.003  -0.000  -0.015  -0.001   0.014   0.016   0.001  -0.014  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.002   0.310  -0.001   0.065  -0.023   0.014  -0.072   0.025  -0.014   0.002  -0.001  -0.000   1.942   0.016  -0.071  -0.002
 -0.000  -0.067   0.000   0.025  -0.038  -0.041  -0.027   0.041   0.045   0.001  -0.002  -0.001   0.016   2.019   0.016  -0.006
  0.001   0.278  -0.001  -0.011  -0.033   0.011   0.011   0.036  -0.011   0.000  -0.001   0.000  -0.071   0.016   1.948  -0.006
  0.000   0.020  -0.000  -0.012   0.013  -0.010   0.013  -0.015   0.011  -0.000   0.000  -0.000  -0.002  -0.006  -0.006   2.011
  0.001   0.330  -0.001  -0.038  -0.010   0.122   0.041   0.011  -0.132  -0.001  -0.000   0.004  -0.076   0.019  -0.072  -0.004
  0.001  -0.073  -0.000  -0.059   0.003   0.031   0.065  -0.003  -0.033  -0.001   0.000   0.001  -0.005  -0.003   0.014   0.000
 -0.000   0.016   0.000  -0.019   0.003   0.005   0.021  -0.003  -0.006  -0.001   0.000   0.000  -0.003  -0.024  -0.004   0.006
  0.001  -0.064  -0.000  -0.013   0.003   0.021   0.014  -0.003  -0.024  -0.000   0.000   0.001   0.014  -0.004  -0.003   0.002
  0.000  -0.004  -0.000   0.000  -0.008  -0.004  -0.000   0.009   0.004   0.000  -0.000  -0.000   0.000   0.006   0.002  -0.016
  0.001  -0.082  -0.000   0.014   0.005  -0.008  -0.015  -0.006   0.009   0.000   0.000  -0.000   0.015  -0.004   0.014   0.001
  0.000  -0.010  -0.000  -0.009   0.000   0.004   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.002   0.000  -0.003   0.000   0.001   0.003  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.000  -0.009  -0.000  -0.002   0.000   0.003   0.002  -0.000  -0.003  -0.000   0.000   0.000   0.002  -0.000   0.001   0.000
 -0.000  -0.001  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.011  -0.000   0.002   0.001  -0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
  0.001  -0.010  -0.000   0.052   0.003   0.006  -0.046  -0.004   0.002   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001
  0.000   0.001   0.000   0.009   0.018  -0.007  -0.009  -0.013   0.006   0.000   0.000  -0.000   0.002   0.001   0.001   0.004
  0.000   0.008   0.000   0.083  -0.000  -0.029  -0.079  -0.001   0.028   0.002   0.000  -0.001  -0.003   0.003   0.001   0.001
  0.000  -0.003  -0.000   0.015   0.022  -0.004  -0.015  -0.017   0.004   0.000   0.000  -0.000  -0.001  -0.002   0.003  -0.000
  0.000  -0.007  -0.000  -0.030   0.000   0.022   0.029   0.000  -0.019  -0.001  -0.000   0.000   0.002   0.000   0.004   0.003
  0.000  -0.004  -0.000   0.016   0.020  -0.004  -0.015  -0.015   0.004   0.000   0.000  -0.000   0.000  -0.002   0.001   0.001
 -0.000  -0.018  -0.000  -0.094  -0.005   0.051   0.090   0.005  -0.045  -0.002  -0.000   0.001   0.003  -0.003   0.005   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.003  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.003  -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  -0.000  -0.003  -0.005  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000  -0.000  -0.003   0.000   0.002   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -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  -0.008  -0.000   0.006   0.006   0.000  -0.003  -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  -0.000   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  -0.004  -0.000   0.002   0.001   0.002  -0.002  -0.001  -0.002   0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.002   0.000   0.000   0.000   0.004   0.000   0.000   0.000
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
  0.000   0.002   0.000   0.001   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.006   0.000  -0.000   0.001
 -0.000  -0.002   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.002  -0.000  -0.003   0.002   0.000   0.003  -0.000  -0.000  -0.000  -0.007  -0.000   0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
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  0.000   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  -0.001   0.000   0.004   0.001   0.006  -0.004  -0.001  -0.007   0.000   0.000   0.000   0.009  -0.000   0.002   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.002   0.000   0.004  -0.002  -0.001  -0.004   0.000   0.000   0.000   0.006  -0.000   0.001   0.001
  0.000  -0.001   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -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  -0.000   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
 -0.000  -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  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.2946: real time      0.2953
    STRESS:  cpu time      2.7949: real time      2.8024
    FORCOR:  cpu time      0.4094: real time      0.4107
    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  1021.77807  1021.77807  1021.77807
  Ewald    1916.68943  -834.11182 -7157.10862  -885.45646   968.54979  -699.04986
  Hartree 24774.00805 22097.77701 16824.00459  -764.92939   814.33081  -816.36412
  E(xc)   -4578.23753 -4578.58427 -4577.25399    -0.39684     0.17217    -0.35454
  Local  -42111.30462-36656.07391-25091.17080  1642.22931 -1777.23606  1518.80632
  n-local   446.49299   437.35132   426.46934     8.59273    -3.18285     2.88543
  augment  3754.69775  3747.87795  3757.13523     1.34779    -0.72329    -0.94499
  Kinetic 14775.73507 14763.83573 14796.00897    -1.35773    -1.88002    -4.97222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14079    -0.14992    -0.13723     0.02941     0.03055     0.00602
  in kB      -0.10069    -0.10722    -0.09814     0.02104     0.02185     0.00430
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2240.25
      direct lattice vectors                 reciprocal lattice vectors
    13.789715908  0.129163369  0.176935253     0.072138469  0.041707710 -0.000882273
    -6.774506099 11.715181444 -0.101000801    -0.000797382  0.084899676  0.000168109
     0.183512627 -0.025591688 13.794986764    -0.000931090  0.000086653  0.072502649

  length of vectors
    13.791455836 13.533277885 13.796231066     0.083332288  0.084903587  0.072508679


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.722E+02 0.862E+03   -.143E+03 -.777E+02 -.861E+03   -.165E+01 0.544E+01 -.141E+01
   0.323E+02 0.389E+03 0.163E+03   -.356E+02 -.390E+03 -.160E+03   0.337E+01 0.681E+00 -.225E+01
   -.619E+02 -.280E+03 -.144E+03   0.616E+02 0.291E+03 0.145E+03   0.346E+00 -.106E+02 -.117E+01
   -.838E+03 -.506E+03 0.109E+03   0.846E+03 0.512E+03 -.109E+03   -.789E+01 -.590E+01 -.303E+00
   0.182E+03 0.227E+03 -.231E+03   -.181E+03 -.228E+03 0.228E+03   -.944E+00 0.877E+00 0.303E+01
   0.569E+01 -.355E+03 -.297E+03   -.869E+01 0.354E+03 0.300E+03   0.300E+01 0.892E+00 -.224E+01
   -.270E+03 -.111E+03 0.263E+03   0.272E+03 0.113E+03 -.264E+03   -.189E+01 -.208E+01 0.809E+00
   0.455E+01 0.317E+03 0.346E+03   -.146E+02 -.310E+03 -.338E+03   0.100E+02 -.661E+01 -.808E+01
   0.249E+02 0.317E+03 0.199E+03   -.241E+02 -.315E+03 -.199E+03   -.849E+00 -.209E+01 -.611E+00
   -.121E+03 -.213E+03 0.205E+03   0.120E+03 0.207E+03 -.208E+03   0.416E+00 0.641E+01 0.274E+01
   0.674E+02 0.315E+03 0.923E+02   -.550E+02 -.318E+03 -.948E+02   -.124E+02 0.250E+01 0.245E+01
   -.224E+03 -.752E+02 -.216E+03   0.231E+03 0.688E+02 0.213E+03   -.703E+01 0.639E+01 0.271E+01
   0.170E+02 -.265E+03 -.118E+03   -.214E+02 0.262E+03 0.117E+03   0.445E+01 0.301E+01 0.133E+00
   0.229E+03 -.187E+02 0.287E+03   -.228E+03 0.236E+02 -.278E+03   -.502E+00 -.488E+01 -.827E+01
   -.257E+03 -.135E+03 0.214E+03   0.256E+03 0.136E+03 -.221E+03   0.135E+01 -.706E+00 0.655E+01
   -.340E+01 0.205E+03 0.325E+03   0.701E+01 -.210E+03 -.327E+03   -.360E+01 0.521E+01 0.184E+01
   -.285E+03 0.124E+03 -.240E+03   0.284E+03 -.127E+03 0.243E+03   0.951E+00 0.357E+01 -.345E+01
   -.217E+03 0.714E+02 -.256E+03   0.217E+03 -.745E+02 0.250E+03   0.829E+00 0.313E+01 0.652E+01
   0.401E+03 -.244E+03 0.250E+03   -.403E+03 0.249E+03 -.236E+03   0.143E+01 -.550E+01 -.138E+02
   0.300E+03 -.963E+02 0.157E+03   -.291E+03 0.945E+02 -.165E+03   -.894E+01 0.181E+01 0.832E+01
   -.386E+01 -.325E+03 -.367E+03   -.742E+01 0.325E+03 0.369E+03   0.113E+02 -.249E+00 -.189E+01
   0.228E+03 0.181E+03 -.232E+03   -.229E+03 -.173E+03 0.237E+03   0.146E+01 -.772E+01 -.548E+01
   0.893E+02 -.288E+03 -.362E+03   -.883E+02 0.283E+03 0.349E+03   -.958E+00 0.448E+01 0.128E+02
   0.112E+03 0.709E+02 -.132E+03   -.113E+03 -.699E+02 0.137E+03   0.190E+01 -.109E+01 -.528E+01
   0.124E+03 0.715E+02 -.980E+02   -.120E+03 -.739E+02 0.948E+02   -.406E+01 0.243E+01 0.338E+01
   -.455E+02 -.654E+02 -.114E+03   0.504E+02 0.673E+02 0.110E+03   -.508E+01 -.196E+01 0.413E+01
   0.147E+03 -.126E+03 0.903E+02   -.150E+03 0.127E+03 -.859E+02   0.401E+01 -.181E+01 -.462E+01
   0.773E+02 -.757E+02 0.130E+03   -.783E+02 0.762E+02 -.136E+03   0.105E+01 -.529E+00 0.590E+01
   -.645E+02 0.119E+03 -.125E+03   0.632E+02 -.120E+03 0.131E+03   0.130E+01 0.727E+00 -.558E+01
   -.526E+02 0.131E+03 -.125E+03   0.496E+02 -.129E+03 0.120E+03   0.313E+01 -.147E+01 0.486E+01
   -.777E+02 0.750E+02 -.940E+02   0.768E+02 -.760E+02 0.929E+02   0.102E+01 0.102E+01 0.117E+01
   -.197E+02 0.195E+03 0.715E+02   0.209E+02 -.188E+03 -.688E+02   -.130E+01 -.695E+01 -.288E+01
   -.126E+03 -.183E+03 0.415E+02   0.126E+03 0.188E+03 -.384E+02   0.189E+00 -.513E+01 -.324E+01
   -.132E+03 -.548E+02 0.834E+02   0.133E+03 0.520E+02 -.832E+02   -.938E+00 0.293E+01 -.226E+00
   0.125E+03 -.175E+02 -.939E+02   -.119E+03 0.124E+02 0.928E+02   -.608E+01 0.538E+01 0.118E+01
   0.577E+02 -.907E+02 0.860E+02   -.563E+02 0.899E+02 -.919E+02   -.146E+01 0.830E+00 0.620E+01
   0.738E+02 0.905E+02 -.443E+02   -.718E+02 -.859E+02 0.463E+02   -.202E+01 -.481E+01 -.204E+01
   -.150E+03 0.212E+03 -.132E+03   0.190E+03 -.210E+03 0.134E+03   -.398E+02 -.208E+01 -.179E+01
   -.175E+03 0.198E+03 -.161E+03   0.192E+03 -.215E+03 0.157E+03   -.172E+02 0.173E+02 0.342E+01
   0.404E+02 -.119E+03 -.360E+03   -.203E+02 0.132E+03 0.384E+03   -.202E+02 -.137E+02 -.241E+02
   0.369E+02 -.182E+03 0.359E+03   -.228E+02 0.186E+03 -.387E+03   -.142E+02 -.356E+01 0.286E+02
   -.195E+03 0.167E+03 0.247E+03   0.218E+03 -.138E+03 -.263E+03   -.237E+02 -.286E+02 0.160E+02
   0.799E+02 -.164E+03 -.308E+03   -.591E+02 0.186E+03 0.327E+03   -.208E+02 -.216E+02 -.196E+02
   -.750E+02 -.110E+03 0.249E+03   0.951E+02 0.888E+02 -.267E+03   -.201E+02 0.209E+02 0.180E+02
   0.559E+02 -.207E+03 -.214E+03   -.266E+02 0.228E+03 0.221E+03   -.293E+02 -.210E+02 -.724E+01
   0.264E+03 -.230E+03 0.284E+03   -.285E+03 0.246E+03 -.293E+03   0.204E+02 -.164E+02 0.886E+01
   0.141E+03 -.171E+03 0.511E+02   -.152E+03 0.191E+03 -.423E+02   0.113E+02 -.198E+02 -.885E+01
   -.185E+03 -.947E+01 -.375E+03   0.190E+03 -.613E+01 0.401E+03   -.491E+01 0.157E+02 -.264E+02
   -.828E+02 -.128E+03 0.348E+03   0.104E+03 0.115E+03 -.371E+03   -.208E+02 0.131E+02 0.232E+02
   0.101E+03 0.155E+03 -.368E+03   -.127E+03 -.146E+03 0.389E+03   0.255E+02 -.974E+01 -.217E+02
   0.377E+02 -.212E+03 0.242E+03   -.598E+02 0.205E+03 -.258E+03   0.221E+02 0.770E+01 0.168E+02
   0.145E+03 0.160E+03 -.423E+03   -.167E+03 -.151E+03 0.452E+03   0.228E+02 -.869E+01 -.290E+02
   -.937E+02 0.503E+02 0.140E+03   0.735E+02 -.555E+02 -.143E+03   0.203E+02 0.521E+01 0.315E+01
   0.816E+02 0.114E+03 -.325E+03   -.952E+02 -.996E+02 0.351E+03   0.137E+02 -.147E+02 -.259E+02
   0.968E+02 0.147E+03 0.463E+03   -.101E+03 -.153E+03 -.489E+03   0.461E+01 0.651E+01 0.262E+02
   -.142E+03 -.970E+02 -.194E+03   0.140E+03 0.969E+02 0.214E+03   0.253E+01 0.861E-01 -.202E+02
   -.902E+01 -.213E+03 -.815E+02   0.160E+01 0.218E+03 0.884E+02   0.744E+01 -.508E+01 -.690E+01
   0.312E+03 0.121E+03 0.157E+03   -.332E+03 -.150E+03 -.165E+03   0.197E+02 0.295E+02 0.843E+01
   0.269E+02 0.507E+03 -.982E+02   -.158E+02 -.536E+03 0.116E+03   -.111E+02 0.289E+02 -.177E+02
   -.129E+03 0.578E+02 0.376E+02   0.103E+03 -.609E+02 -.323E+02   0.261E+02 0.308E+01 -.528E+01
   0.317E+03 0.459E+01 0.111E+03   -.333E+03 -.300E+02 -.109E+03   0.167E+02 0.255E+02 -.171E+01
   -.409E+02 0.410E+03 -.111E+03   0.624E+02 -.434E+03 0.134E+03   -.216E+02 0.234E+02 -.226E+02
   0.345E+03 -.165E+03 -.123E+03   -.368E+03 0.154E+03 0.151E+03   0.234E+02 0.107E+02 -.285E+02
   -.141E+03 0.359E+03 0.608E+02   0.170E+03 -.376E+03 -.574E+02   -.287E+02 0.173E+02 -.341E+01
   0.117E+03 -.397E+03 0.362E+02   -.141E+03 0.411E+03 -.570E+02   0.246E+02 -.143E+02 0.208E+02
   -.394E+03 0.640E+02 -.380E+02   0.419E+03 -.499E+02 0.270E+02   -.256E+02 -.142E+02 0.111E+02
   0.203E+03 -.328E+03 -.412E+02   -.239E+03 0.340E+03 0.405E+02   0.362E+02 -.126E+02 0.603E+00
   0.909E+02 -.373E+03 0.984E+01   -.118E+03 0.390E+03 -.239E+02   0.275E+02 -.170E+02 0.141E+02
   -.366E+03 -.282E+03 -.219E+03   0.382E+03 0.299E+03 0.236E+03   -.168E+02 -.168E+02 -.164E+02
   -.273E+03 -.105E+03 -.133E+03   0.288E+03 0.134E+03 0.129E+03   -.147E+02 -.293E+02 0.421E+01
   0.316E+03 0.307E+03 -.444E+01   -.325E+03 -.335E+03 -.728E+01   0.930E+01 0.280E+02 0.118E+02
   0.860E+02 0.257E+03 0.854E+02   -.862E+02 -.265E+03 -.920E+02   0.212E+00 0.897E+01 0.665E+01
   0.286E+02 0.168E+03 0.174E+03   -.489E+02 -.157E+03 -.172E+03   0.203E+02 -.116E+02 -.141E+01
   -.106E+03 -.259E+03 -.225E+03   0.116E+03 0.268E+03 0.234E+03   -.101E+02 -.942E+01 -.842E+01
   -.485E+02 -.315E+03 -.470E+03   0.483E+02 0.328E+03 0.493E+03   0.215E+00 -.134E+02 -.228E+02
   0.206E+03 0.182E+03 -.359E+03   -.235E+03 -.169E+03 0.384E+03   0.286E+02 -.134E+02 -.246E+02
   -.132E+03 0.378E+03 0.355E+03   0.122E+03 -.398E+03 -.383E+03   0.102E+02 0.203E+02 0.283E+02
   -.196E+03 -.226E+03 0.324E+03   0.201E+03 0.212E+03 -.353E+03   -.462E+01 0.145E+02 0.294E+02
   0.136E+03 0.296E+03 -.363E+03   -.152E+03 -.302E+03 0.392E+03   0.166E+02 0.611E+01 -.289E+02
   0.599E+02 0.435E+03 0.275E+03   -.611E+02 -.456E+03 -.288E+03   0.117E+01 0.214E+02 0.127E+02
   0.161E+03 0.865E+02 -.273E+03   -.178E+03 -.953E+02 0.307E+03   0.171E+02 0.883E+01 -.335E+02
   -.159E+03 -.137E+03 0.347E+03   0.178E+03 0.117E+03 -.373E+03   -.182E+02 0.195E+02 0.258E+02
   -.317E+03 -.680E+02 0.472E+03   0.334E+03 0.676E+02 -.497E+03   -.169E+02 0.453E+00 0.246E+02
   0.543E+01 -.128E+03 -.395E+03   0.187E+02 0.134E+03 0.423E+03   -.242E+02 -.621E+01 -.282E+02
   0.802E+02 0.219E+03 0.498E+03   -.861E+02 -.229E+03 -.523E+03   0.590E+01 0.947E+01 0.255E+02
   0.272E+03 -.994E+02 0.295E+03   -.264E+03 0.120E+03 -.311E+03   -.882E+01 -.212E+02 0.166E+02
   -.197E+03 0.650E+02 -.140E+03   0.190E+03 -.858E+02 0.125E+03   0.670E+01 0.210E+02 0.150E+02
   0.244E+03 -.683E+02 0.342E+03   -.244E+03 0.967E+02 -.361E+03   0.485E+00 -.285E+02 0.190E+02
   0.733E+02 0.247E+02 0.308E+03   -.561E+02 -.491E+01 -.323E+03   -.173E+02 -.198E+02 0.153E+02
   -.138E+03 -.295E+02 -.354E+03   0.130E+03 0.986E+01 0.381E+03   0.788E+01 0.197E+02 -.274E+02
   -.240E+03 0.993E+02 -.281E+03   0.242E+03 -.128E+03 0.291E+03   -.183E+01 0.285E+02 -.973E+01
   0.334E+03 -.344E+03 0.145E+03   -.355E+03 0.360E+03 -.154E+03   0.207E+02 -.162E+02 0.930E+01
   0.123E+03 -.481E+03 0.228E+02   -.122E+03 0.503E+03 -.253E+02   -.108E+01 -.218E+02 0.248E+01
   0.497E+02 0.141E+03 -.231E+03   -.419E+02 -.133E+03 0.226E+03   -.786E+01 -.868E+01 0.526E+01
   -.264E+03 0.489E+01 -.173E+03   0.275E+03 0.472E+01 0.174E+03   -.116E+02 -.964E+01 -.189E+00
   0.157E+03 0.193E+03 -.525E+02   -.165E+03 -.193E+03 0.257E+02   0.787E+01 0.226E+00 0.269E+02
   0.264E+03 0.183E+03 -.894E+02   -.282E+03 -.196E+03 0.680E+02   0.183E+02 0.128E+02 0.215E+02
   -.207E+03 -.372E+02 -.620E+02   0.209E+03 0.409E+02 0.361E+02   -.222E+01 -.370E+01 0.259E+02
   -.330E+03 -.523E+02 -.869E+01   0.350E+03 0.698E+02 -.173E+02   -.201E+02 -.176E+02 0.261E+02
   0.112E+03 -.190E+03 -.504E+02   -.119E+03 0.199E+03 0.229E+02   0.726E+01 -.823E+01 0.277E+02
   0.354E+03 0.362E+02 -.457E+01   -.368E+03 -.479E+02 0.331E+02   0.145E+02 0.118E+02 -.286E+02
   -.123E+03 0.342E+03 0.119E+02   0.126E+03 -.360E+03 0.130E+02   -.312E+01 0.172E+02 -.250E+02
   0.139E+03 -.714E+01 0.205E+03   -.136E+03 0.717E+01 -.201E+03   -.339E+01 -.390E-01 -.374E+01
   0.273E+03 0.423E+02 0.104E+02   -.298E+03 -.565E+02 -.131E+02   0.251E+02 0.143E+02 0.266E+01
   -.254E+03 0.272E+03 -.907E+02   0.266E+03 -.284E+03 0.985E+02   -.118E+02 0.120E+02 -.782E+01
   -.121E+03 0.516E+03 -.141E+02   0.125E+03 -.545E+03 0.193E+02   -.347E+01 0.290E+02 -.525E+01
   -.131E+03 -.270E+03 -.153E+02   0.134E+03 0.273E+03 0.436E+02   -.369E+01 -.270E+01 -.284E+02
   -.271E+03 -.244E+03 0.112E+03   0.292E+03 0.256E+03 -.913E+02   -.205E+02 -.118E+02 -.204E+02
   0.616E+02 -.925E+01 -.940E+02   -.714E+02 -.163E+01 0.967E+02   0.990E+01 0.109E+02 -.277E+01
 -----------------------------------------------------------------------------------------------
   -.164E+02 -.347E+02 0.103E+02   0.426E-13 -.484E-12 0.142E-12   0.166E+02 0.345E+02 -.106E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.96685      7.97145      6.97467        -0.003630     -0.026224      0.012575
     -1.38755      5.09668      7.49178         0.000826      0.008499     -0.001108
     -1.49210      2.74697      1.37528         0.011866      0.004711     -0.000104
      4.32674      8.80716      8.01819        -0.005492     -0.003437     -0.000997
      3.96228      3.84634      6.08945        -0.012158     -0.010710     -0.006737
     -1.23901     10.35652     10.65985        -0.007773     -0.006958      0.005025
      8.51333      6.64110      3.17402         0.001143      0.004193     -0.004418
      8.47438      1.46893      3.15967        -0.001622     -0.008138      0.006506
      8.60721      9.02998     12.54175        -0.009669      0.004698     -0.005158
     -3.88706     11.49597     12.19888         0.010188     -0.000723     -0.005646
      5.59949      8.77616     12.58127         0.002601      0.006056     -0.001000
     -5.22189      9.17546      1.74271         0.001990     -0.002368     -0.001848
      1.71506      2.83013      1.53406        -0.013800     -0.006200     -0.001106
     -1.23518      2.58723     12.18923         0.007359      0.009263     -0.008719
     10.01081      4.14920      3.36228         0.005015      0.005072      0.003459
      5.50899      1.46798      2.74639         0.011553     -0.006327     -0.002931
      1.74983      5.13393     10.49044         0.015724      0.012589     -0.010051
      8.53064      1.30424      6.05041        -0.011542      0.008038      0.002876
     -1.23168     10.38947      7.56635         0.023967     -0.013637      0.000471
      5.56586      6.75710      3.22109        -0.002669      0.013153      0.010071
      1.72300     10.47610     10.99383        -0.002421      0.003515      0.010480
     -2.73138      7.74996     10.59381        -0.000619     -0.004328      0.000789
      8.48486      6.40667      6.36045        -0.004458     -0.008383      0.000245
     -1.26906      5.12272     10.62692        -0.014023     -0.001215     -0.004445
      5.51529      1.35308      5.99720         0.016073     -0.002762      0.009204
      5.46878      6.42260      6.46489        -0.006748      0.002261     -0.002263
     -2.87997      7.66516      7.41291         0.008930     -0.007046     -0.005252
      3.96623      4.16637      2.93372         0.004453     -0.004361      0.015381
      3.34634      7.87412     10.87349        -0.005472     -0.015385     -0.007034
     10.11297      3.97837      6.43605        -0.003376      0.006176      0.001393
      3.03370      0.12505      1.71397         0.004581      0.000401      0.000917
      1.50621      5.00121      7.32124        -0.005079     -0.002968     -0.004948
      1.86157     10.45215      7.75209        -0.005616     -0.012909      0.002304
      2.01244      2.67532     12.23583        -0.004081     -0.000629     -0.005044
      5.39150      9.37273      1.88702        -0.006050      0.002639      0.001975
      4.30222     11.60563     12.20931        -0.004231     -0.010499      0.006792
     10.92608      0.26695      1.54359        -0.002430     -0.005059      0.003024
     12.16953      1.11911      1.55640         0.011949      0.008329      0.006349
     -1.32580      8.73594     10.49388        -0.010616      0.002696     -0.009677
      0.14765      5.41641     11.11205         0.009779      0.010358      0.004561
     -1.88425      6.51936      6.87539        -0.002941      0.001846     -0.003367
      1.86777      6.39080      6.89577        -0.003059     -0.010042     -0.016760
      6.88972      1.82984      6.44928         0.000460      0.013339     -0.014676
      5.07343     10.34695     11.91528        -0.010367      0.002789     -0.004264
      6.80465      9.83174      2.05593         0.005024      0.005023      0.007864
     -5.27198     10.49259     12.03689        -0.003720      0.004225     -0.010760
      8.72139      2.99446      3.52692         0.004554     -0.001961      0.005253
      4.88637      5.00132      6.80267        -0.007095     -0.008529      0.001219
      4.86214      3.08386      2.36716        -0.000735      0.007828      0.000186
      2.32868      8.86617     11.38821         0.000945      0.012581      0.013648
      0.52868      9.81977      7.19915         0.013305     -0.011950      0.020430
      9.11012      4.92415      7.09318        -0.006992      0.005702      0.000733
      0.48781      2.53780     12.14927         0.000406      0.001421     -0.007800
      2.30027      1.36581      2.25897        -0.000213      0.006420     -0.000550
      7.04975      6.54599      2.45459         0.005319      0.001071     -0.001570
     11.37015      3.32926      2.73005         0.001322      0.002338     -0.003236
     -2.48636     10.92573     11.44328        -0.002008      0.000090      0.006375
     -1.69103      3.68951     10.89505         0.006314      0.001111      0.000414
     11.40009      4.00572      7.35847        -0.003303     -0.000010      0.009569
      4.51460      7.38614      7.22882        -0.002874     -0.011374      0.010965
     -1.59989     11.69796      6.44758         0.019320     -0.016300      0.008506
      4.45320      7.63039     11.86550        -0.000550     -0.002724      0.005433
      4.91034      8.37438      2.91997         0.003709     -0.000541     -0.002028
      4.50583      0.21126      2.14169         0.000844      0.005294     -0.012968
     -4.16409      7.55732      6.60952         0.005213      0.003899     -0.011184
      2.47689      3.86542     11.37192         0.003501      0.009427     -0.002639
      2.51890      4.05131      2.52573         0.006672      0.000510     -0.004785
      2.94338     11.62503     11.54848        -0.008377      0.005592      0.007732
      8.97922      8.17196      3.12935         0.000626     -0.003671     -0.006176
      8.90120      0.06851      7.23855        -0.012690      0.006584      0.006169
      2.41035      3.97907      6.56371        -0.004906     -0.014389      0.004088
     -4.11187      8.18334     11.41599        -0.014026      0.004011     -0.006709
      9.71140      0.89777      2.14269         0.003272      0.006374      0.004243
      0.03905      3.01301      1.63502         0.003176      0.002936     -0.003063
      0.13558     10.76715     11.42063         0.002450     -0.011020     -0.001153
     -2.25996      6.11522     11.13851        -0.005310      0.003631     -0.002498
      0.05336      4.66061      6.84432        -0.001865     -0.010553      0.002134
      2.98478      9.44566      7.26787         0.006098      0.005407      0.008063
      4.47845      2.39734      6.59759        -0.008887     -0.009569      0.001024
      7.16539      8.35235     12.22301        -0.002682      0.009235     -0.008316
      4.43270     10.65495      2.20705         0.004373      0.002148      0.002769
      2.64572      1.42622     11.67990         0.010413      0.000398     -0.002982
      9.58441      5.60417      2.58615        -0.002621     -0.003604      0.002838
      6.84188      6.57133      7.06861        -0.004940     -0.005491     -0.000520
      7.14326      1.22920      2.32598        -0.000279      0.002890      0.010169
     -2.15663      8.97043      7.10806        -0.000019     -0.000146      0.001122
      2.70219      6.57950     10.43918        -0.005656      0.009072     -0.000217
      4.44333      5.56221      2.62957        -0.000907     -0.005121     -0.002079
     11.86351      1.13065     12.00784         0.008772      0.008236     -0.006573
     -4.37043     10.61891      2.24185         0.004479     -0.003940      0.001658
      9.65099      2.54260      6.50571         0.000031     -0.009721      0.006376
     11.95713      3.21393     13.88204         0.004992     -0.006312     -0.005285
     -1.18391     10.96700      9.13605         0.001635      0.003914      0.005033
     -1.17269      5.26931      9.06049         0.004709      0.008500     -0.007687
      4.00765      8.49338      9.57072        -0.002064      0.010311      0.005235
      5.34831      1.40405      4.50833        -0.008965     -0.009818     -0.012153
      4.99888      8.94434      0.49034         0.008304      0.006737      0.004981
      2.96756      0.11741      0.20802        -0.013371      0.003175     -0.003987
     10.54361      4.44523      5.07411         0.001458     -0.000924      0.002632
      5.34407      6.67411      4.99689        -0.004236      0.000427      0.001892
     -3.13910      7.40772      8.86607        -0.008582     -0.005331     -0.015445
      1.63030      4.68239      8.78978        -0.002416      0.005159     -0.000110
      4.03387      4.01253      4.51227        -0.004160     -0.006525     -0.006742
      3.94051     11.55651     13.78275         0.010355      0.005675      0.001718
     -4.98817      8.72107      0.12541        -0.009708      0.012238     -0.004466
      8.59899      0.58364      4.50313         0.006339     -0.000908     -0.003614
      1.91295     10.49643      9.23828         0.008362      0.004768      0.005679
      2.43477      2.97894     13.67312         0.002370      0.003569      0.006251
      8.20990      6.21251      4.72407        -0.003021      0.002193     -0.001946
 -----------------------------------------------------------------------------------
    total drift:                                0.141248     -0.234590     -0.260514


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75603233 eV

  energy  without entropy=    -1002.75603233  energy(sigma->0) =    -1002.75603233
 
 d Force =-0.2724340E-05[-0.930E-05, 0.385E-05]  d Energy = 0.5297286E-04-0.557E-04
 d Force =-0.7356033E-01[-0.736E-01,-0.735E-01]  d Ewald  =-0.5976436E-01-0.138E-01


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


    POTLOK:  cpu time      2.5216: real time      2.5281


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


 stress matrix after NEB project (eV)
     -0.14079      0.02624      0.00602
      0.02941     -0.14992      0.02910
      0.00636      0.03055     -0.13723
  FORCES: max atom, RMS     0.029309    0.012453
  FORCE total and by dimension    0.130013    0.026224
  Stress total and by dimension    0.254046    0.149920


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     55.9495: real time     56.1151
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55488. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7101. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2987.381
                            User time (sec):     2961.081
                          System time (sec):       26.301
                         Elapsed time (sec):     2997.248
  
                   Maximum memory used (kb):      360096.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3061273
                          Major page faults:            0
                 Voluntary context switches:        37383
