 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.05  18:12:40
 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  0.573  0.440  0.659-  48 2.25
   2  0.319  0.871  0.785-  75 1.57  93 1.59  57 1.64  39 1.65
   3  0.659  0.551  0.448-  84 1.58  60 1.58 100 1.61  48 1.70
   4  0.343  0.450  0.779-  66 1.58  40 1.60 102 1.63  87 1.67   8 3.14
   5  0.675  0.126  0.455-  43 1.58 106 1.61  70 1.65  91 1.66   9 3.11
   6  0.337  0.890  0.547-  86 1.58  61 1.58  93 1.62  51 1.68
   7  0.659  0.548  0.210-  63 1.58  88 1.58 100 1.61  55 1.69
   8  0.330  0.454  0.544-  42 1.58 102 1.60  71 1.66  77 1.66   4 3.14
   9  0.669  0.115  0.221-  47 1.58 106 1.62  85 1.64  73 1.64   5 3.11
  10  0.006  0.224  0.119-  56 1.68  92 1.74  74 1.75  38 1.78
  11  0.115  0.448  0.789-  40 1.71  58 1.73  76 1.75  94 1.78
  12  0.552  0.682  0.535-  60 1.70  42 1.75  78 1.76  95 1.77
  13  0.448  0.126  0.465-  61 1.70  43 1.74  96 1.76  79 1.77
  14  0.781  0.010  0.880-  68 1.67  89 1.74 104 1.75  44 1.80
  15  0.891  0.344  0.205-  56 1.67  47 1.75  83 1.77  99 1.79
  16  0.120  0.674  0.536-  65 1.68  86 1.72 101 1.77  41 1.81
  17  0.452  0.325  0.204-  88 1.70  67 1.73  49 1.76 103 1.76
  18  0.768  0.781  0.120-  63 1.69  81 1.73  97 1.75  45 1.78
  19  0.227  0.992  0.113-  54 1.73  98 1.74  64 1.74  90 1.74
  20  0.547  0.896  0.797-  68 1.67  75 1.73 107 1.77  50 1.80
  21  0.989  0.770  0.883-  72 1.73  80 1.74  46 1.74 105 1.75
  22  0.230  0.226  0.880-  66 1.71 108 1.73  82 1.75  53 1.75
  23  0.880  0.556  0.461-  65 1.67  84 1.71 109 1.78  52 1.81
  24  0.108  0.443  0.547-  41 1.50  94 1.50  77 1.54  59 1.59
  25  0.993  0.773  0.116-  90 1.51  45 1.51 105 1.52  69 1.58
  26  0.218  0.996  0.877-  82 1.50  98 1.52  46 1.53  57 1.54
  27  0.442  0.098  0.222-  96 1.51  64 1.52  49 1.53  85 1.55
  28  0.770  0.781  0.879-  44 1.51  97 1.51  80 1.51  62 1.59
  29  0.557  0.677  0.778-  95 1.50  50 1.50  87 1.53  62 1.59
  30  0.893  0.340  0.450-  99 1.49  52 1.50  91 1.54  59 1.60
  31  0.008  0.216  0.877-  92 1.52  89 1.52  58 1.53  53 1.53
  32  0.559  0.904  0.552- 107 1.50  78 1.51  51 1.54  70 1.56
  33  0.104  0.660  0.780- 101 1.50  76 1.52  72 1.53  39 1.57
  34  0.217  0.210  0.123-  74 1.51 108 1.52  67 1.52  54 1.54
  35  0.784  0.007  0.124- 104 1.51  38 1.52  81 1.52  73 1.56
  36  0.878  0.556  0.216- 109 1.49  83 1.50  55 1.53  69 1.59
  37  0.437  0.338  0.448- 103 1.50  79 1.51  71 1.55  48 1.56
  38  0.889  0.101  0.168-  35 1.52  10 1.78
  39  0.209  0.757  0.829-  33 1.57   2 1.65
  40  0.250  0.483  0.807-   4 1.60  11 1.71
  41  0.129  0.552  0.503-  24 1.50  16 1.81
  42  0.415  0.579  0.515-   8 1.58  12 1.75
  43  0.587  0.164  0.481-   5 1.58  13 1.74
  44  0.790  0.891  0.840-  28 1.51  14 1.80
  45  0.904  0.803  0.139-  25 1.51  18 1.78
  46  0.096  0.906  0.867-  26 1.53  21 1.74
  47  0.755  0.238  0.189-   9 1.58  15 1.75
  48  0.544  0.436  0.493-  37 1.56   3 1.70   1 2.25
  49  0.465  0.208  0.175-  27 1.53  17 1.76
  50  0.537  0.764  0.826-  29 1.50  20 1.80
  51  0.455  0.898  0.505-  32 1.54   6 1.68
  52  0.874  0.427  0.498-  30 1.50  23 1.81
  53  0.107  0.211  0.831-  31 1.53  22 1.75
  54  0.203  0.096  0.154-  34 1.54  19 1.73
  55  0.776  0.552  0.169-  36 1.53   7 1.69
  56  0.996  0.335  0.150-  15 1.67  10 1.68
  57  0.292  0.971  0.807-  26 1.54   2 1.64
  58  0.018  0.328  0.851-  31 1.53  11 1.73
  59  0.002  0.345  0.495-  24 1.59  30 1.60
  60  0.643  0.655  0.473-   3 1.58  12 1.70
  61  0.352  0.010  0.528-   6 1.58  13 1.70
  62  0.665  0.684  0.825-  28 1.59  29 1.59
  63  0.671  0.665  0.181-   7 1.58  18 1.69
  64  0.340  0.001  0.177-  27 1.52  19 1.74
  65  0.001  0.664  0.497-  23 1.67  16 1.68
  66  0.339  0.349  0.838-   4 1.58  22 1.71
  67  0.325  0.303  0.166-  34 1.52  17 1.73
  68  0.664  0.003  0.840-  14 1.67  20 1.67
  69  0.979  0.676  0.188-  25 1.58  36 1.59
  70  0.659  0.021  0.524-  32 1.56   5 1.65
  71  0.342  0.361  0.476-  37 1.55   8 1.66
  72  0.006  0.677  0.809-  33 1.53  21 1.73
  73  0.683  0.020  0.159-  35 1.56   9 1.64
  74  0.121  0.219  0.166-  34 1.51  10 1.75
  75  0.426  0.887  0.840-   2 1.57  20 1.73
  76  0.087  0.552  0.826-  33 1.52  11 1.75
  77  0.201  0.419  0.516-  24 1.54   8 1.66
  78  0.579  0.816  0.503-  32 1.51  12 1.76
  79  0.418  0.232  0.497-  37 1.51  13 1.77
  80  0.863  0.759  0.852-  28 1.51  21 1.74
  81  0.763  0.896  0.165-  35 1.52  18 1.73
  82  0.236  0.108  0.842-  26 1.50  22 1.75
  83  0.902  0.472  0.168-  36 1.50  15 1.77
  84  0.759  0.549  0.501-   3 1.58  23 1.71
  85  0.540  0.079  0.196-  27 1.55   9 1.64
  86  0.239  0.788  0.493-   6 1.58  16 1.72
  87  0.465  0.560  0.806-  29 1.53   4 1.67
  88  0.560  0.444  0.157-   7 1.58  17 1.70
  89  0.902  0.123  0.833-  31 1.52  14 1.74
  90  0.107  0.866  0.140-  25 1.51  19 1.74
  91  0.802  0.223  0.484-  30 1.54   5 1.66
  92  0.007  0.202  0.990-  31 1.52  10 1.74
  93  0.329  0.863  0.666-   2 1.59   6 1.62
  94  0.087  0.429  0.659-  24 1.50  11 1.78
  95  0.576  0.690  0.666-  29 1.50  12 1.77
  96  0.427  0.100  0.335-  27 1.51  13 1.76
  97  0.744  0.766  0.991-  28 1.51  18 1.75
  98  0.255  0.998  0.985-  26 1.52  19 1.74
  99  0.908  0.350  0.338-  30 1.49  15 1.79
 100  0.657  0.530  0.329-   7 1.61   3 1.61
 101  0.121  0.663  0.668-  33 1.50  16 1.77
 102  0.337  0.426  0.659-   8 1.60   4 1.63
 103  0.446  0.333  0.336-  37 1.50  17 1.76
 104  0.787  0.007  0.011-  35 1.51  14 1.75
 105  0.985  0.731  0.009-  25 1.52  21 1.75
 106  0.675  0.092  0.340-   5 1.61   9 1.62
 107  0.548  0.893  0.664-  32 1.50  20 1.77
 108  0.224  0.220  0.009-  34 1.52  22 1.73
 109  0.872  0.548  0.328-  36 1.49  23 1.78
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.8949909518
 B/A-ratio  =     0.9973763224
 C/A-ratio  =     0.9581985815
 COS(alpha) =     0.0013123450
 COS(beta)  =     0.0142331912
 COS(gamma) =     0.4971583955
  
  Lattice vectors:
  
 A1 = ( -13.8946467197,  -0.0339415621,  -0.0917281672)
 A2 = (  -6.9193286745,  12.0075724978,  -0.0092227636)
 A3 = (  -0.1014962609,  -0.0485466928, -13.3136852433)


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 :    2224.2586

  direct lattice vectors                    reciprocal lattice vectors
    13.894646720  0.033941562  0.091728167     0.071873607  0.041416420 -0.000698945
    -6.919328674 12.007572498 -0.009222764    -0.000201161  0.083164630 -0.000301716
     0.101496261  0.048546693 13.313685243    -0.000495332 -0.000227739  0.075115290

  length of vectors
    13.894990952 13.858534975 13.314160621     0.082955553  0.083165420  0.075117269

  position of ions in fractional coordinates (direct lattice)
     0.572766563  0.439979788  0.658724587
     0.319378117  0.870649440  0.784828071
     0.658926917  0.551424775  0.447979796
     0.342690843  0.450134599  0.779487195
     0.674558650  0.126180908  0.454921244
     0.336855549  0.890418472  0.546948684
     0.658786953  0.547973851  0.209516160
     0.329584744  0.453644047  0.544465801
     0.668759660  0.114676940  0.221344749
     0.006084760  0.223625829  0.119090914
     0.115197492  0.447937235  0.789278723
     0.551947411  0.681845717  0.535104295
     0.448327115  0.125728954  0.464570835
     0.780768112  0.010182959  0.879966205
     0.891409931  0.344237223  0.204973454
     0.119624722  0.674007125  0.536115078
     0.451962704  0.324526235  0.204248714
     0.767541928  0.780818772  0.120378855
     0.227377049  0.991944577  0.113306818
     0.547162259  0.895702898  0.796835420
     0.989008748  0.769683699  0.882908770
     0.230380117  0.225778002  0.879850115
     0.880075418  0.556212894  0.461479266
     0.107685899  0.443488410  0.547383593
     0.992835636  0.773082058  0.115718935
     0.217772459  0.996470544  0.877230272
     0.442012661  0.098392244  0.222427127
     0.769581067  0.780595407  0.879457015
     0.556996884  0.676765297  0.777544671
     0.893357029  0.340059679  0.450041586
     0.008251227  0.215999620  0.877205122
     0.559283050  0.904184255  0.551670524
     0.103579884  0.659758822  0.780276822
     0.217485309  0.210120143  0.123208626
     0.783907517  0.007307622  0.124292563
     0.878292337  0.556193083  0.216104804
     0.437479011  0.337795884  0.447853986
     0.888811096  0.101467310  0.167994146
     0.209447697  0.757380276  0.828614601
     0.250427387  0.482745279  0.807491597
     0.129348273  0.552062059  0.503418786
     0.414901372  0.578585999  0.515292237
     0.587042712  0.164048856  0.481335128
     0.790095576  0.891150714  0.840160841
     0.903973098  0.803045039  0.138900352
     0.096148664  0.906329210  0.866637723
     0.754610804  0.238030528  0.189340035
     0.544409519  0.435572347  0.492751352
     0.465481600  0.208116791  0.174712682
     0.537041062  0.763723147  0.825654605
     0.455375611  0.897934871  0.505156546
     0.874240540  0.427496327  0.497627030
     0.107371950  0.210764106  0.831158043
     0.202964713  0.096472793  0.153576305
     0.776259428  0.551833727  0.168635002
     0.995862462  0.335413537  0.150278455
     0.291839004  0.971087554  0.807194012
     0.017930103  0.327989551  0.850721242
     0.001534548  0.345236337  0.495479546
     0.643461842  0.654616306  0.472807176
     0.352481398  0.010290887  0.528295187
     0.664508717  0.683569171  0.825481877
     0.671453562  0.664600748  0.181406507
     0.340097920  0.000805339  0.176658926
     0.000822152  0.663665278  0.496840853
     0.338555360  0.348955106  0.838180034
     0.324555036  0.303053220  0.166325175
     0.663849976  0.002923824  0.840282066
     0.978940603  0.676160381  0.188056497
     0.659223826  0.020654551  0.523668274
     0.342022499  0.360749227  0.475554836
     0.006332858  0.676849211  0.808626776
     0.683029014  0.020046506  0.159361558
     0.120944423  0.219457011  0.166145465
     0.425547491  0.887449328  0.839998070
     0.086650628  0.552402711  0.826495340
     0.200504553  0.418827520  0.516053465
     0.578604343  0.816173839  0.503454172
     0.418008498  0.231552031  0.497225202
     0.863384198  0.759244255  0.851659381
     0.763277039  0.896046786  0.165253458
     0.235663973  0.107514626  0.842388241
     0.901626030  0.471979537  0.167808220
     0.758871598  0.549303741  0.500858017
     0.540188743  0.079119955  0.196150859
     0.238544672  0.788353916  0.492769245
     0.465430845  0.559837802  0.806218131
     0.559959655  0.443897678  0.157458690
     0.901850586  0.123404743  0.833160901
     0.107314073  0.866028018  0.139746481
     0.802189692  0.222965442  0.483791374
     0.007098122  0.202036190  0.990374800
     0.328665189  0.863447017  0.666110653
     0.086821320  0.429219082  0.658750377
     0.576355422  0.690392884  0.665900849
     0.427355094  0.100405238  0.334853896
     0.744024606  0.765779716  0.990985594
     0.254593277  0.998491975  0.984835492
     0.907834244  0.349837536  0.338489514
     0.657024338  0.529712742  0.328994808
     0.120789070  0.662668509  0.668399351
     0.337054227  0.425654783  0.659284934
     0.446437806  0.333340939  0.335831850
     0.787310144  0.006968688  0.011027861
     0.984603882  0.731175885  0.008937891
     0.674589454  0.091690543  0.339687758
     0.548311883  0.893168088  0.663747940
     0.223561222  0.219508539  0.009424801
     0.871791948  0.548038583  0.327951515

  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)
     0.071873607  0.041416420 -0.000698945     1.000000000  0.000000000 -0.000000000
    -0.000201161  0.083164630 -0.000301716     0.000000000  1.000000000 -0.000000000
    -0.000495332 -0.000227739  0.075115290     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.082955553  0.083165420  0.075117269

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 564480
   max r-space proj   IRMAX =   2641   max aug-charges    IRDMAX=   9556
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   80
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  160
   support grid    NGXF=   168 NGYF=  168 NGZF=  160
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.05, 10.08,  9.99 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.10, 20.15, 19.98 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.  27.75 27.68 26.59*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=  -0.441E-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.               =      20.41       137.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.150000  2.173185 17.993707  1.322500
  Thomas-Fermi vector in A             =   2.286666
 
 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 :     2224.26
      direct lattice vectors                 reciprocal lattice vectors
    13.894646720  0.033941562  0.091728167     0.071873607  0.041416420 -0.000698945
    -6.919328674 12.007572498 -0.009222764    -0.000201161  0.083164630 -0.000301716
     0.101496261  0.048546693 13.313685243    -0.000495332 -0.000227739  0.075115290

  length of vectors
    13.894990952 13.858534975 13.314160621     0.082955553  0.083165420  0.075117269


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2226.56
      direct lattice vectors                 reciprocal lattice vectors
    13.889555865  0.034843206  0.093890737     0.071897423  0.041431977 -0.000712550
    -6.915994708 12.001257295 -0.008965563    -0.000206628  0.083205297 -0.000310650
     0.103350210  0.050057726 13.338863022    -0.000506217 -0.000235709  0.074973715

  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) 
   0.57276656  0.43997979  0.65872459
   0.31937812  0.87064944  0.78482807
   0.65892692  0.55142477  0.44797980
   0.34269084  0.45013460  0.77948719
   0.67455865  0.12618091  0.45492124
   0.33685555  0.89041847  0.54694868
   0.65878695  0.54797385  0.20951616
   0.32958474  0.45364405  0.54446580
   0.66875966  0.11467694  0.22134475
   0.00608476  0.22362583  0.11909091
   0.11519749  0.44793724  0.78927872
   0.55194741  0.68184572  0.53510430
   0.44832712  0.12572895  0.46457083
   0.78076811  0.01018296  0.87996620
   0.89140993  0.34423722  0.20497345
   0.11962472  0.67400712  0.53611508
   0.45196270  0.32452624  0.20424871
   0.76754193  0.78081877  0.12037886
   0.22737705  0.99194458  0.11330682
   0.54716226  0.89570290  0.79683542
   0.98900875  0.76968370  0.88290877
   0.23038012  0.22577800  0.87985012
   0.88007542  0.55621289  0.46147927
   0.10768590  0.44348841  0.54738359
   0.99283564  0.77308206  0.11571894
   0.21777246  0.99647054  0.87723027
   0.44201266  0.09839224  0.22242713
   0.76958107  0.78059541  0.87945702
   0.55699688  0.67676530  0.77754467
   0.89335703  0.34005968  0.45004159
   0.00825123  0.21599962  0.87720512
   0.55928305  0.90418426  0.55167052
   0.10357988  0.65975882  0.78027682
   0.21748531  0.21012014  0.12320863
   0.78390752  0.00730762  0.12429256
   0.87829234  0.55619308  0.21610480
   0.43747901  0.33779588  0.44785399
   0.88881110  0.10146731  0.16799415
   0.20944770  0.75738028  0.82861460
   0.25042739  0.48274528  0.80749160
   0.12934827  0.55206206  0.50341879
   0.41490137  0.57858600  0.51529224
   0.58704271  0.16404886  0.48133513
   0.79009558  0.89115071  0.84016084
   0.90397310  0.80304504  0.13890035
   0.09614866  0.90632921  0.86663772
   0.75461080  0.23803053  0.18934004
   0.54440952  0.43557235  0.49275135
   0.46548160  0.20811679  0.17471268
   0.53704106  0.76372315  0.82565461
   0.45537561  0.89793487  0.50515655
   0.87424054  0.42749633  0.49762703
   0.10737195  0.21076411  0.83115804
   0.20296471  0.09647279  0.15357631
   0.77625943  0.55183373  0.16863500
   0.99586246  0.33541354  0.15027845
   0.29183900  0.97108755  0.80719401
   0.01793010  0.32798955  0.85072124
   0.00153455  0.34523634  0.49547955
   0.64346184  0.65461631  0.47280718
   0.35248140  0.01029089  0.52829519
   0.66450872  0.68356917  0.82548188
   0.67145356  0.66460075  0.18140651
   0.34009792  0.00080534  0.17665893
   0.00082215  0.66366528  0.49684085
   0.33855536  0.34895511  0.83818003
   0.32455504  0.30305322  0.16632517
   0.66384998  0.00292382  0.84028207
   0.97894060  0.67616038  0.18805650
   0.65922383  0.02065455  0.52366827
   0.34202250  0.36074923  0.47555484
   0.00633286  0.67684921  0.80862678
   0.68302901  0.02004651  0.15936156
   0.12094442  0.21945701  0.16614546
   0.42554749  0.88744933  0.83999807
   0.08665063  0.55240271  0.82649534
   0.20050455  0.41882752  0.51605346
   0.57860434  0.81617384  0.50345417
   0.41800850  0.23155203  0.49722520
   0.86338420  0.75924426  0.85165938
   0.76327704  0.89604679  0.16525346
   0.23566397  0.10751463  0.84238824
   0.90162603  0.47197954  0.16780822
   0.75887160  0.54930374  0.50085802
   0.54018874  0.07911995  0.19615086
   0.23854467  0.78835392  0.49276925
   0.46543084  0.55983780  0.80621813
   0.55995965  0.44389768  0.15745869
   0.90185059  0.12340474  0.83316090
   0.10731407  0.86602802  0.13974648
   0.80218969  0.22296544  0.48379137
   0.00709812  0.20203619  0.99037480
   0.32866519  0.86344702  0.66611065
   0.08682132  0.42921908  0.65875038
   0.57635542  0.69039288  0.66590085
   0.42735509  0.10040524  0.33485390
   0.74402461  0.76577972  0.99098559
   0.25459328  0.99849197  0.98483549
   0.90783424  0.34983754  0.33848951
   0.65702434  0.52971274  0.32899481
   0.12078907  0.66266851  0.66839935
   0.33705423  0.42565478  0.65928493
   0.44643781  0.33334094  0.33583185
   0.78731014  0.00696869  0.01102786
   0.98460388  0.73117588  0.00893789
   0.67458945  0.09169054  0.33968776
   0.54831188  0.89316809  0.66374794
   0.22356122  0.21950854  0.00942480
   0.87179195  0.54803858  0.32795152
 
 position of ions in cartesian coordinates  (Angst):
   4.98088236  5.33450870  8.81853282
  -1.50700642 10.50332727 10.47022008
   5.38553574  6.66538591  6.01961850
   1.72605399  5.45449682 10.40513008
   8.54583976  1.56010689  6.11739055
  -1.42509597 10.72975031  7.30458965
   5.38326590  6.61236732  2.84480770
   1.49581256  5.48478242  7.27489465
   8.52115744  1.41043597  3.00720078
  -1.45070773  2.69119135  1.58403464
  -1.41868767  5.42086568 10.51464412
   3.00551075  8.23202338  7.16855078
   5.40653912  1.54746983  6.22511452
  10.86735113  0.19149256 11.78711759
  10.02473962  4.17366005  2.80754463
  -2.94711990  8.12327628  7.14242415
   4.05508890  3.92202822  2.75776777
   5.27420021  9.40763358  1.66589009
  -3.69276657 11.92406463  1.52023972
   1.48583936 10.81247276 10.65074531
   8.50584461  9.31846362 11.83839081
   1.72811963  2.76157900 11.73309754
   8.42655561  6.73104107  6.21958757
  -1.51682716  5.35544793  7.29348051
   8.45763660  9.32215503  1.62458652
  -3.78000024 12.01517047 11.68995339
   5.48337702  1.20725271  3.00096232
   5.38112247  9.44187146 11.77220690
   3.13543128  8.18296093 10.39683567
  10.10557317  4.13546122  6.07052174
  -1.29089145  2.63649657 11.67759764
   1.57068484 10.90282272  7.38773064
  -3.04668706  7.96349741 10.39177640
   1.58049641  2.53639601  1.65837251
  10.85416941  0.12038784  1.72663107
   8.37701283  6.71883055  2.95258584
   3.78675106  4.09269912  5.99960073
  11.66468129  1.25669927  2.31721438
  -2.24626002  9.14163406 11.04414110
   0.22128420  5.84429988 10.76920795
  -1.97155516  6.65775480  6.70913261
   1.81378154  6.98651146  6.89316063
   7.07049685  2.01312091  6.46067976
   4.89720739 10.76816092 11.24989213
   7.01795214  9.68004693  1.92478907
  -4.84727749 10.92814952 11.53860255
   8.85725638  2.89297333  2.58783740
   4.60052212  5.27256610  6.60625691
   5.04540660  2.52325835  2.36684802
   2.26134522  9.22877186 11.03472369
   0.16544824 10.82199790  6.75898457
   9.23978314  5.18702437  6.70149944
   0.11790863  2.57475963 11.07368178
   2.16818344  1.17274862  2.06239442
   6.98464741  6.66071761  2.31126876
  11.53157329  4.06859901  2.08901525
  -2.58234693 11.70949628 10.76454075
  -1.93399003  3.98026658 11.32485457
  -2.31719236  4.16955632  6.59361544
   4.45915776  7.90514608  6.34779212
   4.88001846  0.16117933  7.06579339
   4.58705743  8.27063525 11.04485565
   4.74943111  8.01183853  2.47065088
   4.73789825  0.02978983  2.38317046
  -4.53026719  7.99315682  6.60873732
   2.37464420  4.24228569 11.18710189
   2.42953411  3.65802396  2.24137687
   9.28901549  0.09843305 11.24811772
   8.94254495  8.16140109  2.58728536
   9.06991692  0.29580847  7.03223347
   2.30440636  4.36641789  6.35943340
  -4.51327673  8.16678707 10.76014086
   9.36791309  0.27162943  2.18415774
   0.17884798  2.64731683  2.22107843
  -0.14246487 10.71133502 11.21431986
  -2.53438988  6.67608028 11.00655243
  -0.05968784  5.06095994  6.88510257
   2.44322661  9.84434632  6.74837731
   4.25636230  2.81870429  6.65610744
   6.82939811  9.18733029 11.41091926
   4.42219520 10.79327607  2.26188250
   2.61603786  1.33988364 11.23591734
   9.27902552  5.70607763  2.31249737
   6.79427485  6.64587678  6.73280979
   6.97818335  0.97789592  2.66031162
  -2.09037168  9.49823570  6.57518509
   2.67512353  6.77722967 10.77126431
   4.72494912  5.35678355  2.14362554
  11.76158003  1.55284882 11.17402897
  -4.48705762 10.40932085  1.86239722
   9.65247421  2.72798776  6.51257311
  -1.19880957  2.47428454 13.18432612
  -1.34017927 10.41139553  8.89057206
  -1.69669563  5.18880625  8.77440055
   3.29878614  8.34183229  8.91209501
   5.27719763  1.23638433  4.49641386
   5.13985884  9.26851789 13.25485569
  -3.27145340 12.04591657 13.12593427
  10.22775062  4.24794544  4.58659035
   5.49725624  6.39883619  4.43551554
  -2.83905973  7.99358852  8.90382670
   1.80491902  5.15452692  8.80450375
   3.93068575  4.03407181  4.50903615
  10.89229695  0.11093493  0.21897571
   8.62238400  8.81350034  0.20256872
   8.77322218  1.14036818  4.58352910
   1.50584428 10.77561390  8.87898932
   1.58840905  2.64381026  0.14396122
   8.35446790  6.62612395  4.44115670
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74269

 maximum and minimum number of plane-waves per node :      1862     1852

 maximum number of plane-waves:     74269
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   26
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -26


 real space projection operators:
  total allocation   :      43010.47 KBytes
  max/ min on nodes  :       1519.53        912.98


 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    54574. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6662. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
     INWAV:  cpu time      2.8058: real time      2.8197
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 53
  (NGX  =168   NGY  =168   NGZ  =160)
  gives a total of 160325 points

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


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


 Maximum index for non-local projection operator          384
 Maximum index for augmentation-charges          472 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0033: real time      0.0033


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




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


    POTLOK:  cpu time      0.5734: real time      0.5758
    SETDIJ:  cpu time      1.7924: real time      1.7975
    TRIAL :  cpu time      3.4027: real time      3.4162
    CORREC:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.7770: real time      5.7983

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.1006104E+04  (-0.3034786E-02)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.1892698 magnetization       0.0184435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.41827458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21373718
  PAW double counting   =     84660.44401993   -92093.28440236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.62408812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10384494 eV

  energy without entropy =    -1006.10384494  energy(sigma->0) =    -1006.10384494


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




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


    TRIAL :  cpu time      2.8589: real time      2.8670
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8602: real time      2.8684

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4006286E-03  (-0.4006268E-03)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.1892698 magnetization       0.0184435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.41827458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21373718
  PAW double counting   =     84660.44401993   -92093.28440236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.62448874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10424557 eV

  energy without entropy =    -1006.10424557  energy(sigma->0) =    -1006.10424557


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




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


    TRIAL :  cpu time      3.5229: real time      3.5328
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.5241: real time      3.5342

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.6928883E-04  (-0.6928998E-04)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.1892698 magnetization       0.0184435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.41827458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21373718
  PAW double counting   =     84660.44401993   -92093.28440236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.62455803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10431486 eV

  energy without entropy =    -1006.10431486  energy(sigma->0) =    -1006.10431486


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




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


    TRIAL :  cpu time      2.9233: real time      2.9317
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9246: real time      2.9332

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1796383E-04  (-0.1796410E-04)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.1892698 magnetization       0.0184435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.41827458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21373718
  PAW double counting   =     84660.44401993   -92093.28440236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.62457600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10433282 eV

  energy without entropy =    -1006.10433282  energy(sigma->0) =    -1006.10433282


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




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


    TRIAL :  cpu time      3.0081: real time      3.0167
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1493: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      3.1590: real time      3.1682

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4205780E-05  (-0.4204404E-05)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2021841 magnetization       0.0183311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.41827458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21373718
  PAW double counting   =     84660.44401993   -92093.28440236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.62458020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10433703 eV

  energy without entropy =    -1006.10433703  energy(sigma->0) =    -1006.10433703


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




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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      1.7856: real time      1.7903
    TRIAL :  cpu time      1.8014: real time      1.8080
    CORREC:  cpu time      3.1675: real time      3.1770
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.3077: real time      7.3300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2260287E-03  (-0.1624816E-04)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2026364 magnetization       0.0183110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.42859056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22898911
  PAW double counting   =     84659.38965332   -92092.76411811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.09565982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10456305 eV

  energy without entropy =    -1006.10456305  energy(sigma->0) =    -1006.10456305


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




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


    POTLOK:  cpu time      0.4324: real time      0.4335
    SETDIJ:  cpu time      1.8692: real time      1.8744
    TRIAL :  cpu time      1.9004: real time      1.9063
    CORREC:  cpu time      3.2377: real time      3.2468
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.5778: real time      7.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507605E-04  (-0.1187292E-05)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2026293 magnetization       0.0183072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.57976016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23468594
  PAW double counting   =     84659.58487131   -92093.01935752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.89018071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457813 eV

  energy without entropy =    -1006.10457813  energy(sigma->0) =    -1006.10457813


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




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


    POTLOK:  cpu time      0.3943: real time      0.3952
    SETDIJ:  cpu time      1.8669: real time      1.8722
    TRIAL :  cpu time      1.7105: real time      1.7156
    CORREC:  cpu time      3.2281: real time      3.2375
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.3545: real time      7.3759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4864705E-07  (-0.2772552E-06)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2025852 magnetization       0.0183062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.60701970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23565428
  PAW double counting   =     84659.62495350   -92093.06588675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.85744241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457808 eV

  energy without entropy =    -1006.10457808  energy(sigma->0) =    -1006.10457808


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




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


    POTLOK:  cpu time      0.4723: real time      0.4738
    SETDIJ:  cpu time      1.8558: real time      1.8610
    TRIAL :  cpu time      1.7868: real time      1.7925
    CORREC:  cpu time      3.1756: real time      3.1851
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.4385: real time      7.4610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3648747E-06  (-0.1778461E-06)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2025465 magnetization       0.0183057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.61353738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23585601
  PAW double counting   =     84659.63700803   -92093.07738641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.85168097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457772 eV

  energy without entropy =    -1006.10457772  energy(sigma->0) =    -1006.10457772


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




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


    POTLOK:  cpu time      0.3959: real time      0.3970
    SETDIJ:  cpu time      1.8746: real time      1.8798
    TRIAL :  cpu time      1.7126: real time      1.7178
    CORREC:  cpu time      3.1640: real time      3.1731
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.2960: real time      7.3174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3186287E-06  (-0.1276879E-06)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2025129 magnetization       0.0183053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.61756737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23597182
  PAW double counting   =     84659.64521146   -92093.08467476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84868155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457740 eV

  energy without entropy =    -1006.10457740  energy(sigma->0) =    -1006.10457740


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




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


    POTLOK:  cpu time      0.4267: real time      0.4280
    SETDIJ:  cpu time      1.8721: real time      1.8773
    TRIAL :  cpu time      1.8093: real time      1.8145
    CORREC:  cpu time      3.2158: real time      3.2253
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4632: real time      7.4850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2717570E-06  (-0.9791809E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2024837 magnetization       0.0183051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62029827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23604436
  PAW double counting   =     84659.65127676   -92093.08975051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84701247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457713 eV

  energy without entropy =    -1006.10457713  energy(sigma->0) =    -1006.10457713


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




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


    POTLOK:  cpu time      0.3959: real time      0.3971
    SETDIJ:  cpu time      1.8795: real time      1.8846
    TRIAL :  cpu time      1.6903: real time      1.6956
    CORREC:  cpu time      3.1585: real time      3.1674
    CHARGE:  cpu time      0.1639: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.2892: real time      7.3101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2323795E-06  (-0.7833009E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2024584 magnetization       0.0183050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62226165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23609233
  PAW double counting   =     84659.65600009   -92093.09350965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84606101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457689 eV

  energy without entropy =    -1006.10457689  energy(sigma->0) =    -1006.10457689


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




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


    POTLOK:  cpu time      0.4429: real time      0.4442
    SETDIJ:  cpu time      1.8743: real time      1.8796
    TRIAL :  cpu time      1.6894: real time      1.6946
    CORREC:  cpu time      3.1756: real time      3.1847
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.3360: real time      7.3573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2000306E-06  (-0.6451744E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2024363 magnetization       0.0183050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62373526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23612531
  PAW double counting   =     84659.65981266   -92093.09642074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84552167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457669 eV

  energy without entropy =    -1006.10457669  energy(sigma->0) =    -1006.10457669


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




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


    POTLOK:  cpu time      0.4082: real time      0.4095
    SETDIJ:  cpu time      1.8534: real time      1.8585
    TRIAL :  cpu time      1.6912: real time      1.6962
    CORREC:  cpu time      3.2082: real time      3.2176
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3090: real time      7.3303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1734152E-06  (-0.5428460E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2024170 magnetization       0.0183050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62487889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23614869
  PAW double counting   =     84659.66297255   -92093.09875428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84522760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457652 eV

  energy without entropy =    -1006.10457652  energy(sigma->0) =    -1006.10457652


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




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


    POTLOK:  cpu time      0.4675: real time      0.4688
    SETDIJ:  cpu time      1.9171: real time      1.9224
    TRIAL :  cpu time      1.8511: real time      1.8566
    CORREC:  cpu time      3.1900: real time      3.1993
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.5636: real time      7.5854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1514563E-06  (-0.4642440E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2024000 magnetization       0.0183050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62579127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23616572
  PAW double counting   =     84659.66564577   -92093.10067794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84508166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457637 eV

  energy without entropy =    -1006.10457637  energy(sigma->0) =    -1006.10457637


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




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


    POTLOK:  cpu time      0.3965: real time      0.3977
    SETDIJ:  cpu time      1.8669: real time      1.8721
    TRIAL :  cpu time      1.6852: real time      1.6901
    CORREC:  cpu time      3.1070: real time      3.1158
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.1996: real time      7.2205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1331937E-06  (-0.4021805E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023851 magnetization       0.0183051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62653659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23617843
  PAW double counting   =     84659.66794500   -92093.10230116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84502492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457624 eV

  energy without entropy =    -1006.10457624  energy(sigma->0) =    -1006.10457624


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




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


    POTLOK:  cpu time      0.4212: real time      0.4222
    SETDIJ:  cpu time      1.8828: real time      1.8880
    TRIAL :  cpu time      1.6910: real time      1.6958
    CORREC:  cpu time      3.1541: real time      3.1630
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.2929: real time      7.3132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1177395E-06  (-0.3521551E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023720 magnetization       0.0183051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62715832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23618817
  PAW double counting   =     84659.66994939   -92093.10369782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84502054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457612 eV

  energy without entropy =    -1006.10457612  energy(sigma->0) =    -1006.10457612


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




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


    POTLOK:  cpu time      0.4147: real time      0.4159
    SETDIJ:  cpu time      1.8603: real time      1.8655
    TRIAL :  cpu time      1.6980: real time      1.7031
    CORREC:  cpu time      3.1484: real time      3.1574
    CHARGE:  cpu time      0.1640: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.2885: real time      7.3098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1046574E-06  (-0.3110961E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023603 magnetization       0.0183052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62768681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23619585
  PAW double counting   =     84659.67171676   -92093.10491965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84504517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457601 eV

  energy without entropy =    -1006.10457601  energy(sigma->0) =    -1006.10457601


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




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


    POTLOK:  cpu time      0.4704: real time      0.4717
    SETDIJ:  cpu time      1.8797: real time      1.8850
    TRIAL :  cpu time      1.8270: real time      1.8323
    CORREC:  cpu time      3.2994: real time      3.3089
    EDDIAG:  cpu time      0.4846: real time      0.4863
    CHARGE:  cpu time      0.1351: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time      8.0971: real time      8.1210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9369978E-07  (-0.2770369E-07)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023500 magnetization       0.0183053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.12406841
  Ewald energy   TEWEN  =     -7879.83574700
  -Hartree energ DENC   =    -61901.62814356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23620208
  PAW double counting   =     84659.67329051   -92093.10600399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.84508396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10457592 eV

  energy without entropy =    -1006.10457592  energy(sigma->0) =    -1006.10457592


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


  average scaling for gradient   0.5423


 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 -85.5772       2 -52.8121       3 -52.3055       4 -52.4928       5 -53.3527
       6 -52.1846       7 -52.3393       8 -53.3238       9 -53.1016      10-104.4890
      11-105.3436      12-105.2340      13-105.2198      14-104.6731      15-104.7577
      16-104.5007      17-105.2842      18-105.5281      19-105.8314      20-104.5813
      21-106.0460      22-105.0371      23-104.6048      24 -85.6803      25 -85.5787
      26 -85.1299      27 -85.0526      28 -85.3439      29 -85.3987      30 -85.6422
      31 -84.2523      32 -85.1365      33 -84.9290      34 -84.4369      35 -84.7920
      36 -85.4047      37 -85.3802      38-124.7989      39-125.7499      40-123.9687
      41-125.3444      42-124.3364      43-124.3718      44-125.1715      45-125.5643
      46-125.4404      47-124.1293      48-126.0993      49-125.1520      50-125.1464
      51-125.6212      52-125.3583      53-124.5766      54-124.9017      55-125.8779
      56-122.4617      57-125.7900      58-124.5924      59-126.8197      60-123.8313
      61-123.7198      62-126.5344      63-123.9321      64-125.1646      65-122.4588
      66-123.7466      67-124.7030      68-122.4652      69-126.7175      70-125.9013
      71-126.0507      72-125.1995      73-125.6479      74-124.5568      75-123.8707
      76-125.0138      77-126.2693      78-125.1132      79-125.2793      80-125.5046
      81-124.9981      82-125.0821      83-125.1936      84-123.7188      85-125.8547
      86-123.5676      87-125.8302      88-123.8928      89-124.4821      90-125.6088
      91-126.2587      92-124.5545      93-124.8170      94-125.5560      95-125.3231
      96-125.1342      97-125.4252      98-125.3503      99-125.4234     100-124.7324
     101-124.9859     102-125.0640     103-125.4033     104-124.9392     105-125.6472
     106-125.2751     107-125.0958     108-124.7785     109-125.3060
 
 
 
 E-fermi :   1.6045     XC(G=0):  -6.8948     alpha+bet : -6.3226

 Fermi energy:         1.6045483842

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2986      1.00000
      2    -139.2689      1.00000
      3    -139.0455      1.00000
      4    -138.7473      1.00000
      5    -138.4344      1.00000
      6    -138.2737      1.00000
      7    -138.2388      1.00000
      8    -138.1169      1.00000
      9    -112.8652      1.00000
     10    -106.8697      1.00000
     11    -106.6559      1.00000
     12    -106.3533      1.00000
     13    -106.1681      1.00000
     14    -106.1063      1.00000
     15    -106.0583      1.00000
     16    -106.0435      1.00000
     17    -105.8603      1.00000
     18    -105.5826      1.00000
     19    -105.4962      1.00000
     20    -105.4260      1.00000
     21    -105.4024      1.00000
     22    -105.3247      1.00000
     23    -105.3123      1.00000
     24     -93.5459      1.00000
     25     -93.5261      1.00000
     26     -93.5222      1.00000
     27     -93.4911      1.00000
     28     -93.4743      1.00000
     29     -93.4473      1.00000
     30     -93.2906      1.00000
     31     -93.2730      1.00000
     32     -93.2253      1.00000
     33     -92.9991      1.00000
     34     -92.9739      1.00000
     35     -92.9144      1.00000
     36     -92.6970      1.00000
     37     -92.6571      1.00000
     38     -92.6001      1.00000
     39     -92.5432      1.00000
     40     -92.5180      1.00000
     41     -92.4817      1.00000
     42     -92.4474      1.00000
     43     -92.4343      1.00000
     44     -92.3961      1.00000
     45     -92.3864      1.00000
     46     -92.3397      1.00000
     47     -92.2704      1.00000
     48     -68.8017      1.00000
     49     -68.7635      1.00000
     50     -68.7423      1.00000
     51     -66.6125      1.00000
     52     -66.5964      1.00000
     53     -66.5876      1.00000
     54     -66.4016      1.00000
     55     -66.3808      1.00000
     56     -66.3709      1.00000
     57     -66.1113      1.00000
     58     -66.0855      1.00000
     59     -66.0474      1.00000
     60     -65.9312      1.00000
     61     -65.8910      1.00000
     62     -65.8720      1.00000
     63     -65.8672      1.00000
     64     -65.8390      1.00000
     65     -65.8243      1.00000
     66     -65.8050      1.00000
     67     -65.7942      1.00000
     68     -65.7772      1.00000
     69     -65.7759      1.00000
     70     -65.7588      1.00000
     71     -65.7349      1.00000
     72     -65.6166      1.00000
     73     -65.5963      1.00000
     74     -65.5533      1.00000
     75     -65.3561      1.00000
     76     -65.3245      1.00000
     77     -65.2651      1.00000
     78     -65.2474      1.00000
     79     -65.2390      1.00000
     80     -65.2082      1.00000
     81     -65.1842      1.00000
     82     -65.1696      1.00000
     83     -65.1669      1.00000
     84     -65.1366      1.00000
     85     -65.1091      1.00000
     86     -65.0842      1.00000
     87     -65.0710      1.00000
     88     -65.0710      1.00000
     89     -65.0601      1.00000
     90     -65.0537      1.00000
     91     -64.9919      1.00000
     92     -64.9874      1.00000
     93     -25.5000      1.00000
     94     -25.3949      1.00000
     95     -25.1973      1.00000
     96     -24.8079      1.00000
     97     -24.5825      1.00000
     98     -24.5463      1.00000
     99     -24.4321      1.00000
    100     -24.4079      1.00000
    101     -24.2838      1.00000
    102     -24.2039      1.00000
    103     -24.1845      1.00000
    104     -24.0528      1.00000
    105     -23.7885      1.00000
    106     -23.5884      1.00000
    107     -23.2897      1.00000
    108     -22.9444      1.00000
    109     -22.9254      1.00000
    110     -22.7751      1.00000
    111     -22.7568      1.00000
    112     -22.6685      1.00000
    113     -22.6347      1.00000
    114     -22.5788      1.00000
    115     -22.4908      1.00000
    116     -22.4329      1.00000
    117     -22.4151      1.00000
    118     -22.3836      1.00000
    119     -22.3155      1.00000
    120     -22.2419      1.00000
    121     -22.1900      1.00000
    122     -22.1495      1.00000
    123     -22.1094      1.00000
    124     -22.0919      1.00000
    125     -22.0829      1.00000
    126     -22.0320      1.00000
    127     -22.0248      1.00000
    128     -21.9540      1.00000
    129     -21.9206      1.00000
    130     -21.9097      1.00000
    131     -21.9011      1.00000
    132     -21.8765      1.00000
    133     -21.8365      1.00000
    134     -21.8092      1.00000
    135     -21.7701      1.00000
    136     -21.7516      1.00000
    137     -21.7117      1.00000
    138     -21.7027      1.00000
    139     -21.6494      1.00000
    140     -21.6027      1.00000
    141     -21.5776      1.00000
    142     -21.5266      1.00000
    143     -21.5105      1.00000
    144     -21.3659      1.00000
    145     -21.3404      1.00000
    146     -21.2694      1.00000
    147     -21.1676      1.00000
    148     -21.1218      1.00000
    149     -21.0602      1.00000
    150     -20.7742      1.00000
    151     -20.7566      1.00000
    152     -20.6625      1.00000
    153     -20.5152      1.00000
    154     -20.4736      1.00000
    155     -20.4421      1.00000
    156     -20.3496      1.00000
    157     -20.2523      1.00000
    158     -20.1899      1.00000
    159     -20.0597      1.00000
    160     -20.0123      1.00000
    161     -19.9133      1.00000
    162     -18.5512      1.00000
    163     -18.5408      1.00000
    164     -18.5241      1.00000
    165     -13.9042      1.00000
    166     -13.5120      1.00000
    167     -13.4029      1.00000
    168     -12.7201      1.00000
    169     -12.6169      1.00000
    170     -12.3899      1.00000
    171     -12.3184      1.00000
    172     -11.7293      1.00000
    173     -11.6443      1.00000
    174     -11.5498      1.00000
    175     -11.4886      1.00000
    176     -11.3155      1.00000
    177     -11.1696      1.00000
    178     -10.9735      1.00000
    179     -10.7702      1.00000
    180     -10.6427      1.00000
    181     -10.4879      1.00000
    182     -10.4309      1.00000
    183     -10.1786      1.00000
    184     -10.1611      1.00000
    185     -10.0807      1.00000
    186     -10.0329      1.00000
    187      -9.9380      1.00000
    188      -9.8673      1.00000
    189      -9.8098      1.00000
    190      -9.7664      1.00000
    191      -9.6836      1.00000
    192      -9.6473      1.00000
    193      -9.5787      1.00000
    194      -9.4729      1.00000
    195      -9.4601      1.00000
    196      -9.3919      1.00000
    197      -9.3192      1.00000
    198      -9.2111      1.00000
    199      -9.1936      1.00000
    200      -9.1534      1.00000
    201      -9.0764      1.00000
    202      -9.0194      1.00000
    203      -8.9867      1.00000
    204      -8.9634      1.00000
    205      -8.8791      1.00000
    206      -8.7874      1.00000
    207      -8.7520      1.00000
    208      -8.7359      1.00000
    209      -8.6337      1.00000
    210      -8.6040      1.00000
    211      -8.5788      1.00000
    212      -8.5310      1.00000
    213      -8.4935      1.00000
    214      -8.4568      1.00000
    215      -8.3775      1.00000
    216      -8.3364      1.00000
    217      -8.2446      1.00000
    218      -8.1407      1.00000
    219      -7.9199      1.00000
    220      -7.7810      1.00000
    221      -7.7586      1.00000
    222      -7.6376      1.00000
    223      -7.6092      1.00000
    224      -7.4276      1.00000
    225      -7.3762      1.00000
    226      -7.3153      1.00000
    227      -7.2720      1.00000
    228      -7.1941      1.00000
    229      -7.0323      1.00000
    230      -6.9748      1.00000
    231      -6.9580      1.00000
    232      -6.8478      1.00000
    233      -6.8220      1.00000
    234      -6.7666      1.00000
    235      -6.7586      1.00000
    236      -6.7162      1.00000
    237      -6.6452      1.00000
    238      -6.6268      1.00000
    239      -6.5598      1.00000
    240      -6.5415      1.00000
    241      -6.5217      1.00000
    242      -6.5080      1.00000
    243      -6.4616      1.00000
    244      -6.4401      1.00000
    245      -6.4306      1.00000
    246      -6.3788      1.00000
    247      -6.3377      1.00000
    248      -6.3220      1.00000
    249      -6.3005      1.00000
    250      -6.2863      1.00000
    251      -6.2593      1.00000
    252      -6.2397      1.00000
    253      -6.2164      1.00000
    254      -6.1796      1.00000
    255      -6.1391      1.00000
    256      -6.1273      1.00000
    257      -6.0832      1.00000
    258      -6.0229      1.00000
    259      -5.9859      1.00000
    260      -5.9671      1.00000
    261      -5.9366      1.00000
    262      -5.8563      1.00000
    263      -5.7838      1.00000
    264      -5.7548      1.00000
    265      -5.7337      1.00000
    266      -5.7089      1.00000
    267      -5.7059      1.00000
    268      -5.6309      1.00000
    269      -5.5940      1.00000
    270      -5.5465      1.00000
    271      -5.5059      1.00000
    272      -5.4622      1.00000
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    275      -5.3609      1.00000
    276      -5.3178      1.00000
    277      -5.2600      1.00000
    278      -5.2291      1.00000
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    280      -5.1792      1.00000
    281      -5.1601      1.00000
    282      -5.1472      1.00000
    283      -5.1157      1.00000
    284      -5.0593      1.00000
    285      -5.0428      1.00000
    286      -5.0019      1.00000
    287      -4.9758      1.00000
    288      -4.9314      1.00000
    289      -4.9120      1.00000
    290      -4.8982      1.00000
    291      -4.8723      1.00000
    292      -4.8612      1.00000
    293      -4.8459      1.00000
    294      -4.8083      1.00000
    295      -4.7879      1.00000
    296      -4.7567      1.00000
    297      -4.7073      1.00000
    298      -4.6758      1.00000
    299      -4.6664      1.00000
    300      -4.6553      1.00000
    301      -4.6211      1.00000
    302      -4.6058      1.00000
    303      -4.5611      1.00000
    304      -4.5334      1.00000
    305      -4.5074      1.00000
    306      -4.4941      1.00000
    307      -4.4815      1.00000
    308      -4.4591      1.00000
    309      -4.4227      1.00000
    310      -4.4002      1.00000
    311      -4.3798      1.00000
    312      -4.3726      1.00000
    313      -4.3619      1.00000
    314      -4.3413      1.00000
    315      -4.2892      1.00000
    316      -4.2575      1.00000
    317      -4.2260      1.00000
    318      -4.2001      1.00000
    319      -4.1744      1.00000
    320      -4.1108      1.00000
    321      -4.0915      1.00000
    322      -4.0698      1.00000
    323      -4.0610      1.00000
    324      -4.0428      1.00000
    325      -4.0363      1.00000
    326      -4.0080      1.00000
    327      -3.9843      1.00000
    328      -3.9702      1.00000
    329      -3.9409      1.00000
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    336      -3.8187      1.00000
    337      -3.7829      1.00000
    338      -3.7496      1.00000
    339      -3.7315      1.00000
    340      -3.6908      1.00000
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    342      -3.6384      1.00000
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    345      -3.5646      1.00000
    346      -3.5177      1.00000
    347      -3.5158      1.00000
    348      -3.4920      1.00000
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    350      -3.4337      1.00000
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    356      -3.2105      1.00000
    357      -3.1847      1.00000
    358      -3.1665      1.00000
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    360      -3.1190      1.00000
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    362      -3.0710      1.00000
    363      -3.0437      1.00000
    364      -3.0199      1.00000
    365      -3.0025      1.00000
    366      -2.9848      1.00000
    367      -2.9141      1.00000
    368      -2.8901      1.00000
    369      -2.8567      1.00000
    370      -2.8359      1.00000
    371      -2.7487      1.00000
    372      -2.6327      1.00000
    373      -2.6285      1.00000
    374      -2.5938      1.00000
    375      -2.2598      1.00000
    376      -2.2167      1.00000
    377      -2.2138      1.00000
    378      -2.0376      1.00000
    379      -2.0239      1.00000
    380      -1.9989      1.00000
    381       0.6147      1.00000
    382       0.6475      1.00000
    383       0.6566      1.00000
    384       0.6688      1.00000
    385       0.8264      1.00000
    386       2.6255      0.00000
    387       3.6920      0.00000
    388       4.3755      0.00000
    389       4.4878      0.00000
    390       4.8944      0.00000
    391       4.9598      0.00000
    392       5.0299      0.00000
    393       5.0646      0.00000
    394       5.2352      0.00000
    395       5.4359      0.00000
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    415       6.7233      0.00000
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    417       6.7895      0.00000
    418       6.8526      0.00000
    419       6.8824      0.00000
    420       6.9358      0.00000
    421       6.9447      0.00000
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    424       7.0179      0.00000
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    520       9.8714      0.00000
 Fermi energy:         1.6045483842

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2985      1.00000
      2    -139.2689      1.00000
      3    -139.0455      1.00000
      4    -138.7473      1.00000
      5    -138.4343      1.00000
      6    -138.2735      1.00000
      7    -138.2398      1.00000
      8    -138.1169      1.00000
      9    -112.8768      1.00000
     10    -106.8697      1.00000
     11    -106.6559      1.00000
     12    -106.3533      1.00000
     13    -106.1682      1.00000
     14    -106.1063      1.00000
     15    -106.0583      1.00000
     16    -106.0435      1.00000
     17    -105.8604      1.00000
     18    -105.5826      1.00000
     19    -105.4962      1.00000
     20    -105.4261      1.00000
     21    -105.4025      1.00000
     22    -105.3248      1.00000
     23    -105.3123      1.00000
     24     -93.5459      1.00000
     25     -93.5261      1.00000
     26     -93.5223      1.00000
     27     -93.4911      1.00000
     28     -93.4744      1.00000
     29     -93.4473      1.00000
     30     -93.2906      1.00000
     31     -93.2730      1.00000
     32     -93.2253      1.00000
     33     -92.9991      1.00000
     34     -92.9739      1.00000
     35     -92.9144      1.00000
     36     -92.6969      1.00000
     37     -92.6570      1.00000
     38     -92.6000      1.00000
     39     -92.5433      1.00000
     40     -92.5175      1.00000
     41     -92.4821      1.00000
     42     -92.4466      1.00000
     43     -92.4343      1.00000
     44     -92.3961      1.00000
     45     -92.3864      1.00000
     46     -92.3397      1.00000
     47     -92.2704      1.00000
     48     -68.8311      1.00000
     49     -68.8034      1.00000
     50     -68.7608      1.00000
     51     -66.6125      1.00000
     52     -66.5964      1.00000
     53     -66.5876      1.00000
     54     -66.4016      1.00000
     55     -66.3808      1.00000
     56     -66.3709      1.00000
     57     -66.1113      1.00000
     58     -66.0856      1.00000
     59     -66.0474      1.00000
     60     -65.9312      1.00000
     61     -65.8910      1.00000
     62     -65.8721      1.00000
     63     -65.8673      1.00000
     64     -65.8391      1.00000
     65     -65.8243      1.00000
     66     -65.8050      1.00000
     67     -65.7943      1.00000
     68     -65.7771      1.00000
     69     -65.7759      1.00000
     70     -65.7588      1.00000
     71     -65.7350      1.00000
     72     -65.6167      1.00000
     73     -65.5964      1.00000
     74     -65.5534      1.00000
     75     -65.3561      1.00000
     76     -65.3245      1.00000
     77     -65.2651      1.00000
     78     -65.2474      1.00000
     79     -65.2390      1.00000
     80     -65.2083      1.00000
     81     -65.1842      1.00000
     82     -65.1697      1.00000
     83     -65.1669      1.00000
     84     -65.1366      1.00000
     85     -65.1091      1.00000
     86     -65.0844      1.00000
     87     -65.0711      1.00000
     88     -65.0710      1.00000
     89     -65.0601      1.00000
     90     -65.0537      1.00000
     91     -64.9919      1.00000
     92     -64.9874      1.00000
     93     -25.5002      1.00000
     94     -25.3950      1.00000
     95     -25.2004      1.00000
     96     -24.8241      1.00000
     97     -24.5827      1.00000
     98     -24.5463      1.00000
     99     -24.4324      1.00000
    100     -24.4086      1.00000
    101     -24.2839      1.00000
    102     -24.2042      1.00000
    103     -24.1846      1.00000
    104     -24.0566      1.00000
    105     -23.7886      1.00000
    106     -23.5885      1.00000
    107     -23.2919      1.00000
    108     -22.9486      1.00000
    109     -22.9309      1.00000
    110     -22.7793      1.00000
    111     -22.7653      1.00000
    112     -22.6693      1.00000
    113     -22.6411      1.00000
    114     -22.5869      1.00000
    115     -22.4910      1.00000
    116     -22.4378      1.00000
    117     -22.4160      1.00000
    118     -22.3896      1.00000
    119     -22.3158      1.00000
    120     -22.2420      1.00000
    121     -22.1907      1.00000
    122     -22.1501      1.00000
    123     -22.1094      1.00000
    124     -22.0922      1.00000
    125     -22.0831      1.00000
    126     -22.0356      1.00000
    127     -22.0255      1.00000
    128     -21.9571      1.00000
    129     -21.9223      1.00000
    130     -21.9101      1.00000
    131     -21.9016      1.00000
    132     -21.8767      1.00000
    133     -21.8379      1.00000
    134     -21.8166      1.00000
    135     -21.7711      1.00000
    136     -21.7517      1.00000
    137     -21.7130      1.00000
    138     -21.7033      1.00000
    139     -21.6496      1.00000
    140     -21.6072      1.00000
    141     -21.5785      1.00000
    142     -21.5267      1.00000
    143     -21.5105      1.00000
    144     -21.3659      1.00000
    145     -21.3407      1.00000
    146     -21.2696      1.00000
    147     -21.1676      1.00000
    148     -21.1220      1.00000
    149     -21.0603      1.00000
    150     -20.7764      1.00000
    151     -20.7576      1.00000
    152     -20.6654      1.00000
    153     -20.5153      1.00000
    154     -20.4783      1.00000
    155     -20.4422      1.00000
    156     -20.3549      1.00000
    157     -20.2523      1.00000
    158     -20.1900      1.00000
    159     -20.0644      1.00000
    160     -20.0217      1.00000
    161     -19.9133      1.00000
    162     -18.5512      1.00000
    163     -18.5408      1.00000
    164     -18.5243      1.00000
    165     -13.9047      1.00000
    166     -13.5130      1.00000
    167     -13.4053      1.00000
    168     -12.7233      1.00000
    169     -12.6203      1.00000
    170     -12.3901      1.00000
    171     -12.3206      1.00000
    172     -11.7319      1.00000
    173     -11.6474      1.00000
    174     -11.5510      1.00000
    175     -11.4889      1.00000
    176     -11.3177      1.00000
    177     -11.1700      1.00000
    178     -10.9790      1.00000
    179     -10.7710      1.00000
    180     -10.6453      1.00000
    181     -10.4906      1.00000
    182     -10.4322      1.00000
    183     -10.1831      1.00000
    184     -10.1644      1.00000
    185     -10.0813      1.00000
    186     -10.0338      1.00000
    187      -9.9385      1.00000
    188      -9.8683      1.00000
    189      -9.8107      1.00000
    190      -9.7689      1.00000
    191      -9.6855      1.00000
    192      -9.6496      1.00000
    193      -9.5808      1.00000
    194      -9.4748      1.00000
    195      -9.4617      1.00000
    196      -9.3926      1.00000
    197      -9.3223      1.00000
    198      -9.2159      1.00000
    199      -9.1962      1.00000
    200      -9.1539      1.00000
    201      -9.0770      1.00000
    202      -9.0207      1.00000
    203      -8.9874      1.00000
    204      -8.9644      1.00000
    205      -8.8804      1.00000
    206      -8.7898      1.00000
    207      -8.7534      1.00000
    208      -8.7406      1.00000
    209      -8.6341      1.00000
    210      -8.6050      1.00000
    211      -8.5797      1.00000
    212      -8.5315      1.00000
    213      -8.4944      1.00000
    214      -8.4571      1.00000
    215      -8.3783      1.00000
    216      -8.3369      1.00000
    217      -8.2452      1.00000
    218      -8.1408      1.00000
    219      -7.9201      1.00000
    220      -7.7824      1.00000
    221      -7.7589      1.00000
    222      -7.6384      1.00000
    223      -7.6116      1.00000
    224      -7.4282      1.00000
    225      -7.3790      1.00000
    226      -7.3180      1.00000
    227      -7.2749      1.00000
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    229      -7.0515      1.00000
    230      -6.9779      1.00000
    231      -6.9594      1.00000
    232      -6.8620      1.00000
    233      -6.8240      1.00000
    234      -6.7961      1.00000
    235      -6.7667      1.00000
    236      -6.7215      1.00000
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    238      -6.6302      1.00000
    239      -6.5652      1.00000
    240      -6.5433      1.00000
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    242      -6.5113      1.00000
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    244      -6.4420      1.00000
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    250      -6.2873      1.00000
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    254      -6.1820      1.00000
    255      -6.1418      1.00000
    256      -6.1278      1.00000
    257      -6.0859      1.00000
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    259      -5.9886      1.00000
    260      -5.9685      1.00000
    261      -5.9370      1.00000
    262      -5.8568      1.00000
    263      -5.7865      1.00000
    264      -5.7560      1.00000
    265      -5.7349      1.00000
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    268      -5.6313      1.00000
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    280      -5.1800      1.00000
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    455       7.8636      0.00000
    456       7.8877      0.00000
    457       7.9151      0.00000
    458       7.9532      0.00000
    459       7.9755      0.00000
    460       7.9842      0.00000
    461       8.0221      0.00000
    462       8.0501      0.00000
    463       8.0526      0.00000
    464       8.0955      0.00000
    465       8.1190      0.00000
    466       8.1422      0.00000
    467       8.1603      0.00000
    468       8.2166      0.00000
    469       8.2235      0.00000
    470       8.2492      0.00000
    471       8.3100      0.00000
    472       8.3364      0.00000
    473       8.3610      0.00000
    474       8.4048      0.00000
    475       8.4160      0.00000
    476       8.4231      0.00000
    477       8.4647      0.00000
    478       8.5083      0.00000
    479       8.5210      0.00000
    480       8.5740      0.00000
    481       8.6280      0.00000
    482       8.6413      0.00000
    483       8.6834      0.00000
    484       8.7014      0.00000
    485       8.7227      0.00000
    486       8.7646      0.00000
    487       8.7886      0.00000
    488       8.8031      0.00000
    489       8.8553      0.00000
    490       8.8814      0.00000
    491       8.9180      0.00000
    492       8.9381      0.00000
    493       8.9992      0.00000
    494       9.0228      0.00000
    495       9.0497      0.00000
    496       9.0849      0.00000
    497       9.1001      0.00000
    498       9.1530      0.00000
    499       9.1765      0.00000
    500       9.1955      0.00000
    501       9.2176      0.00000
    502       9.2509      0.00000
    503       9.2887      0.00000
    504       9.3146      0.00000
    505       9.3208      0.00000
    506       9.3755      0.00000
    507       9.4148      0.00000
    508       9.4284      0.00000
    509       9.4416      0.00000
    510       9.5130      0.00000
    511       9.5333      0.00000
    512       9.5522      0.00000
    513       9.5990      0.00000
    514       9.6317      0.00000
    515       9.6944      0.00000
    516       9.7146      0.00000
    517       9.7961      0.00000
    518       9.8186      0.00000
    519       9.8210      0.00000
    520       9.8610      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
-79.979  15.819 -16.197  -0.010   0.036   0.023  -0.009   0.031
 15.819   3.761  -6.482   0.001  -0.006  -0.003   0.000  -0.005
-16.197  -6.482  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.489   0.002   0.005 -63.223   0.002
  0.036  -0.006  -0.018   0.002 -72.499  -0.003   0.002 -63.217
  0.023  -0.003   0.001   0.005  -0.003 -72.476   0.005  -0.000
 -0.009   0.000  -0.003 -63.223   0.002   0.005 -55.189   0.002
  0.031  -0.005  -0.012   0.002 -63.217  -0.000   0.002 -55.173
  0.020  -0.002   0.002   0.005  -0.000 -63.210   0.005   0.001
 -0.002   0.003  -0.005   9.058  -0.006  -0.008   5.437  -0.006
  0.015  -0.005   0.026  -0.006   8.905  -0.021  -0.006   5.272
  0.007  -0.005   0.013  -0.008  -0.021   9.048  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.047  -0.000   0.012
  0.007   0.003  -0.005   0.007  -0.002   0.019   0.006  -0.002
  0.002  -0.002  -0.005  -0.012   0.001   0.003  -0.010   0.000
  0.003  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.069  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.031   0.000  -0.010
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.003  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.014   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.003   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.001   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.008
 -0.001  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.009  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.082
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.001  -0.022
  0.003   0.002   0.001   0.002  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.023  15.834 -16.177  -0.010   0.048   0.024  -0.008   0.043
 15.834   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.177  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.006
 -0.010   0.001  -0.001 -72.544   0.005   0.024 -63.259   0.004
  0.048  -0.013   0.017   0.005 -72.459   0.004   0.004 -63.188
  0.024  -0.004   0.005   0.024   0.004 -72.499   0.020   0.004
 -0.008   0.000  -0.002 -63.259   0.004   0.020 -55.217   0.004
  0.043  -0.012   0.006   0.004 -63.188   0.004   0.004 -55.158
  0.021  -0.003   0.004   0.020   0.004 -63.222   0.017   0.003
 -0.000   0.003  -0.011   9.029   0.002   0.013   5.392   0.002
  0.055   0.009  -0.046   0.002   9.078   0.001   0.002   5.427
  0.011  -0.003   0.008   0.013   0.001   9.053   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.006   0.017   0.000
  0.006  -0.001   0.004   0.048  -0.007   0.001   0.042  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.016   0.046   0.000   0.013
  0.024  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.011  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.002
 -0.021   0.016  -0.057  -0.004  -0.058   0.005  -0.003  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.061   0.003   0.003   0.057
 -0.006  -0.008   0.005   0.002   0.015   0.027   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.001   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.000   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.001  -0.001   0.000  -0.010   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.073  -0.001  -0.025  -0.164   0.009   0.027   0.175  -0.010  -0.001  -0.006   0.000  -0.021  -0.015  -0.201  -0.056
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.991   0.013   0.005  -0.011  -0.014  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.354   0.056  -0.014  -0.399  -0.060   0.000   0.011   0.001  -0.007  -0.034  -0.105  -0.022
  0.000   0.009   0.000   0.005   0.056   2.016  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.001  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.014  -0.005   0.037   0.015   0.005  -0.001  -0.000  -0.000  -0.046  -0.074   0.007   0.002
 -0.001   0.175  -0.002  -0.014  -0.399  -0.060   0.015   0.451   0.063  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.010  -0.000  -0.005  -0.060  -0.038   0.005   0.063   0.067  -0.000  -0.002  -0.002   0.001   0.004   0.064  -0.028
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.001  -0.046   0.008   0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.034  -0.004  -0.074   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.201   0.000  -0.006  -0.105  -0.059   0.007   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.957  -0.006
 -0.000  -0.056   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.028  -0.000  -0.001   0.002  -0.003  -0.001  -0.006   2.001
 -0.000  -0.016  -0.000   0.024  -0.013   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.034  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.010  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.014   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   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  -0.001  -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  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.863   0.001   0.019   0.316   0.035  -0.021  -0.345  -0.039   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.002   0.009   0.000  -0.000  -0.000   0.000   0.004   0.043   0.007   0.004
  0.000   0.316  -0.001  -0.008  -0.112  -0.012   0.009   0.133   0.015  -0.000  -0.002  -0.000   0.009   0.010   0.107   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.015   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.021   0.000   0.002   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.345   0.001   0.009   0.133   0.015  -0.010  -0.156  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.039   0.000   0.000   0.015   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.001  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.002  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.043   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.107   0.001  -0.008  -0.117  -0.001   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.004   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.2439: real time      0.2447
    STRESS:  cpu time      2.4933: real time      2.5010
    FORCOR:  cpu time      0.3671: real time      0.3686
    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  1029.12407  1029.12407  1029.12407
  Ewald      51.08836  -913.24077 -7018.03058  -246.04331  -524.13523 -2448.68690
  Hartree 22984.95451 22083.24413 16833.42991  -247.56571  -493.22736 -2327.93166
  E(xc)   -4579.23848 -4579.67398 -4579.60010     0.46577     0.05101     0.25422
  Local  -38469.00276-36590.42201-25221.03090   484.66321  1016.60115  4779.34309
  n-local   431.07591   434.90230   418.38253    -4.57776    -0.83564    -4.31981
  augment  3758.44478  3755.73730  3753.42768     2.23664    -0.13631    -0.17135
  Kinetic 14793.33132 14780.07826 14783.36060    10.83374     1.66691     1.48763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22230    -0.25070    -0.93681     0.01259    -0.01548    -0.02477
  in kB      -0.16013    -0.18058    -0.67480     0.00907    -0.01115    -0.01784
  external pressure =       -0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.26
      direct lattice vectors                 reciprocal lattice vectors
    13.894646720  0.033941562  0.091728167     0.071873607  0.041416420 -0.000698945
    -6.919328674 12.007572498 -0.009222764    -0.000201161  0.083164630 -0.000301716
     0.101496261  0.048546693 13.313685243    -0.000495332 -0.000227739  0.075115290

  length of vectors
    13.894990952 13.858534975 13.314160621     0.082955553  0.083165420  0.075117269


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.806E+03 0.404E+03 -.106E+04   0.807E+03 -.403E+03 0.106E+04   -.836E+00 -.554E+00 -.874E+01
   0.163E+02 -.168E+03 -.342E+03   -.577E+01 0.169E+03 0.342E+03   -.105E+02 -.875E+00 0.436E+00
   -.121E+03 -.388E+03 0.192E+02   0.126E+03 0.396E+03 -.179E+02   -.477E+01 -.885E+01 -.135E+01
   -.736E+02 0.922E+01 -.392E+03   0.672E+02 -.178E+02 0.396E+03   0.643E+01 0.857E+01 -.397E+01
   -.330E+03 0.307E+02 -.259E+03   0.319E+03 -.308E+02 0.256E+03   0.107E+02 0.180E+00 0.307E+01
   0.260E+03 -.228E+02 0.285E+03   -.270E+03 0.228E+02 -.287E+03   0.918E+01 -.694E-02 0.243E+01
   0.212E+03 -.943E+02 0.350E+03   -.221E+03 0.948E+02 -.352E+03   0.877E+01 -.538E+00 0.127E+01
   0.325E+03 0.239E+03 0.376E+03   -.320E+03 -.229E+03 -.372E+03   -.528E+01 -.101E+02 -.464E+01
   0.482E+02 0.251E+03 0.313E+03   -.441E+02 -.241E+03 -.312E+03   -.415E+01 -.976E+01 -.941E+00
   -.131E+03 -.201E+03 -.179E+03   0.125E+03 0.210E+03 0.181E+03   0.592E+01 -.850E+01 -.155E+01
   0.296E+03 0.674E+02 -.258E+03   -.291E+03 -.677E+02 0.261E+03   -.442E+01 0.311E+00 -.285E+01
   -.296E+02 -.391E+03 0.275E+03   0.331E+02 0.387E+03 -.278E+03   -.357E+01 0.407E+01 0.314E+01
   0.273E+03 0.381E+02 -.141E+03   -.271E+03 -.443E+02 0.144E+03   -.129E+01 0.619E+01 -.245E+01
   0.838E+02 -.199E+03 0.157E+03   -.950E+02 0.200E+03 -.162E+03   0.112E+02 -.106E+01 0.415E+01
   -.169E+03 -.238E+03 0.246E+03   0.179E+03 0.234E+03 -.253E+03   -.966E+01 0.424E+01 0.660E+01
   0.151E+03 -.121E+03 0.263E+03   -.161E+03 0.126E+03 -.268E+03   0.953E+01 -.452E+01 0.517E+01
   0.182E+03 -.267E+02 0.304E+03   -.182E+03 0.311E+02 -.307E+03   0.238E+00 -.441E+01 0.268E+01
   0.178E+03 -.761E+02 -.130E+03   -.182E+03 0.710E+02 0.134E+03   0.374E+01 0.511E+01 -.375E+01
   -.134E+03 0.209E+03 -.173E+03   0.133E+03 -.205E+03 0.173E+03   0.111E+01 -.363E+01 0.124E+00
   0.136E+02 -.217E+03 -.281E+03   -.114E+02 0.227E+03 0.287E+03   -.218E+01 -.983E+01 -.592E+01
   0.861E+02 0.163E+03 0.140E+03   -.847E+02 -.164E+03 -.141E+03   -.134E+01 0.744E+00 0.373E+00
   -.178E+03 0.715E+02 0.630E+02   0.177E+03 -.667E+02 -.638E+02   0.101E+01 -.471E+01 0.788E+00
   -.789E+02 -.245E+03 -.162E+03   0.800E+02 0.256E+03 0.168E+03   -.117E+01 -.109E+02 -.536E+01
   0.125E+02 0.127E+03 0.102E+03   -.133E+02 -.121E+03 -.982E+02   0.761E+00 -.656E+01 -.354E+01
   -.103E+03 0.362E+01 -.903E+02   0.101E+03 -.180E+00 0.870E+02   0.182E+01 -.359E+01 0.346E+01
   -.193E+02 -.623E+02 0.547E+02   0.178E+02 0.638E+02 -.534E+02   0.156E+01 -.163E+01 -.138E+01
   -.104E+01 0.137E+03 0.105E+03   -.221E+01 -.136E+03 -.103E+03   0.340E+01 -.128E+01 -.131E+01
   -.397E+02 0.624E+02 0.667E+02   0.413E+02 -.571E+02 -.642E+02   -.163E+01 -.555E+01 -.255E+01
   -.667E+02 -.171E+02 -.142E+03   0.616E+02 0.200E+02 0.139E+03   0.531E+01 -.296E+01 0.312E+01
   -.132E+03 0.596E+02 -.794E+02   0.127E+03 -.556E+02 0.755E+02   0.552E+01 -.410E+01 0.408E+01
   0.100E+03 0.153E+01 0.829E+02   -.100E+03 -.187E+01 -.825E+02   -.958E-01 0.396E+00 -.450E+00
   -.143E+03 -.302E+02 0.686E+02   0.143E+03 0.269E+02 -.662E+02   0.822E-01 0.341E+01 -.259E+01
   0.105E+03 0.977E+02 -.106E+03   -.105E+03 -.997E+02 0.104E+03   0.574E+00 0.208E+01 0.226E+01
   0.484E+02 -.649E+02 -.102E+03   -.491E+02 0.657E+02 0.102E+03   0.733E+00 -.785E+00 0.207E+00
   0.353E+02 0.786E+02 -.702E+02   -.317E+02 -.778E+02 0.690E+02   -.379E+01 -.809E+00 0.133E+01
   -.143E+03 -.625E+02 0.110E+03   0.143E+03 0.569E+02 -.107E+03   -.140E+00 0.588E+01 -.290E+01
   0.143E+03 0.154E+03 0.328E+02   -.141E+03 -.156E+03 -.349E+02   -.235E+01 0.279E+01 0.215E+01
   -.120E+03 0.117E+03 -.305E+03   0.137E+03 -.996E+02 0.331E+03   -.166E+02 -.172E+02 -.264E+02
   0.889E+01 0.206E+03 -.386E+03   0.204E-01 -.202E+03 0.416E+03   -.896E+01 -.437E+01 -.308E+02
   0.145E+03 -.214E+03 -.346E+03   -.155E+03 0.229E+03 0.359E+03   0.959E+01 -.151E+02 -.124E+02
   -.123E+03 0.846E+01 0.326E+03   0.120E+03 0.185E+02 -.350E+03   0.316E+01 -.270E+02 0.246E+02
   0.246E+03 -.244E+03 0.364E+03   -.254E+03 0.263E+03 -.377E+03   0.819E+01 -.189E+02 0.130E+02
   0.673E+02 -.220E+03 -.275E+03   -.799E+02 0.237E+03 0.286E+03   0.126E+02 -.169E+02 -.116E+02
   -.167E+03 -.363E+02 0.275E+03   0.163E+03 0.628E+02 -.298E+03   0.371E+01 -.265E+02 0.235E+02
   -.896E+02 -.191E+03 -.207E+03   0.660E+02 0.206E+03 0.221E+03   0.237E+02 -.156E+02 -.136E+02
   0.139E+03 -.136E+03 0.167E+03   -.164E+03 0.127E+03 -.176E+03   0.253E+02 0.895E+01 0.835E+01
   0.126E+03 -.193E+03 0.339E+03   -.133E+03 0.212E+03 -.353E+03   0.742E+01 -.185E+02 0.133E+02
   0.219E+02 0.189E+03 -.303E+02   -.113E+02 -.180E+03 0.541E+02   -.107E+02 -.909E+01 -.240E+02
   -.134E+03 0.364E+02 0.327E+03   0.135E+03 -.145E+02 -.352E+03   -.674E+00 -.219E+02 0.251E+02
   0.649E+02 0.945E+02 -.339E+03   -.850E+02 -.795E+02 0.364E+03   0.202E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.336E+03   0.137E+03 -.110E+03 -.366E+03   0.127E+02 0.219E+01 0.298E+02
   -.136E+01 0.110E+03 -.292E+03   -.186E+02 -.935E+02 0.319E+03   0.200E+02 -.165E+02 -.266E+02
   0.978E+02 0.179E+03 0.303E+03   -.780E+02 -.184E+03 -.330E+03   -.198E+02 0.519E+01 0.268E+02
   0.173E+03 0.405E+02 -.284E+03   -.172E+03 -.625E+02 0.304E+03   -.757E+00 0.220E+02 -.202E+02
   -.188E+03 0.664E+02 0.360E+03   0.175E+03 -.690E+02 -.390E+03   0.134E+02 0.267E+01 0.303E+02
   -.213E+03 -.404E+03 0.778E+02   0.223E+03 0.424E+03 -.829E+02   -.974E+01 -.202E+02 0.509E+01
   0.608E+02 -.372E+03 0.296E+02   -.473E+02 0.390E+03 -.525E+02   -.135E+02 -.182E+02 0.229E+02
   0.361E+03 0.396E+02 -.997E+02   -.388E+03 -.205E+02 0.101E+03   0.276E+02 -.192E+02 -.152E+01
   -.182E+03 0.295E+03 0.246E+02   0.202E+03 -.327E+03 -.273E+02   -.194E+02 0.330E+02 0.270E+01
   -.828E+02 -.538E+03 0.134E+03   0.835E+02 0.563E+03 -.138E+03   -.687E+00 -.243E+02 0.458E+01
   0.461E+03 -.124E+03 -.689E+02   -.484E+03 0.137E+03 0.757E+02   0.228E+02 -.127E+02 -.680E+01
   -.185E+03 0.175E+03 -.633E+02   0.205E+03 -.208E+03 0.607E+02   -.199E+02 0.327E+02 0.259E+01
   0.443E+03 -.164E+03 -.343E+01   -.466E+03 0.175E+03 0.725E+01   0.235E+02 -.111E+02 -.383E+01
   -.188E+03 0.341E+03 -.293E+02   0.187E+03 -.376E+03 0.227E+02   0.758E+00 0.347E+02 0.657E+01
   0.190E+03 -.404E+03 0.323E+02   -.200E+03 0.424E+03 -.330E+02   0.102E+02 -.196E+02 0.742E+00
   -.388E+03 0.905E+02 -.227E+03   0.413E+03 -.965E+02 0.237E+03   -.254E+02 0.600E+01 -.102E+02
   0.271E+03 -.237E+03 0.103E+02   -.270E+03 0.268E+03 0.307E+00   -.159E+01 -.313E+02 -.107E+02
   0.201E+03 -.397E+03 -.403E+02   -.213E+03 0.417E+03 0.411E+02   0.117E+02 -.196E+02 -.760E+00
   -.323E+03 -.918E+02 -.787E+02   0.355E+03 0.998E+02 0.973E+02   -.319E+02 -.800E+01 -.187E+02
   -.411E+03 0.698E+02 -.192E+03   0.440E+03 -.560E+02 0.202E+03   -.291E+02 -.138E+02 -.953E+01
   0.227E+03 0.400E+03 0.267E+03   -.255E+03 -.416E+03 -.276E+03   0.282E+02 0.159E+02 0.882E+01
   0.184E+03 0.286E+03 0.909E+02   -.217E+03 -.297E+03 -.946E+02   0.325E+02 0.111E+02 0.370E+01
   0.829E+02 0.383E+03 0.160E+03   -.108E+03 -.405E+03 -.165E+03   0.252E+02 0.214E+02 0.499E+01
   -.496E+02 -.843E+02 -.359E+03   0.278E+02 0.875E+02 0.386E+03   0.219E+02 -.318E+01 -.268E+02
   -.101E+03 -.118E+03 -.513E+03   0.112E+03 0.122E+03 0.539E+03   -.111E+02 -.399E+01 -.265E+02
   0.210E+03 0.669E+02 -.355E+03   -.210E+03 -.905E+02 0.381E+03   -.539E-01 0.236E+02 -.268E+02
   0.199E+03 0.270E+03 0.329E+03   -.187E+03 -.288E+03 -.351E+03   -.126E+02 0.186E+02 0.218E+02
   -.157E+03 -.166E+03 0.328E+03   0.178E+03 0.155E+03 -.355E+03   -.208E+02 0.116E+02 0.264E+02
   0.246E+03 0.173E+03 -.230E+03   -.247E+03 -.198E+03 0.257E+03   0.622E+00 0.251E+02 -.276E+02
   0.393E+02 0.115E+03 0.250E+03   -.176E+02 -.126E+03 -.269E+03   -.218E+02 0.105E+02 0.186E+02
   0.121E+03 0.688E+01 -.319E+03   -.119E+03 -.283E+02 0.345E+03   -.232E+01 0.215E+02 -.264E+02
   -.115E+03 0.182E+02 0.267E+03   0.111E+03 0.554E+01 -.290E+03   0.455E+01 -.238E+02 0.227E+02
   -.148E+03 -.137E+03 0.350E+03   0.169E+03 0.123E+03 -.378E+03   -.212E+02 0.141E+02 0.283E+02
   -.214E+03 -.157E+03 -.369E+03   0.224E+03 0.156E+03 0.393E+03   -.956E+01 0.108E+01 -.245E+02
   0.156E+03 0.275E+03 0.311E+03   -.145E+03 -.293E+03 -.330E+03   -.113E+02 0.178E+02 0.191E+02
   0.128E+03 0.640E+02 0.507E+03   -.132E+03 -.733E+02 -.532E+03   0.393E+01 0.926E+01 0.257E+02
   -.162E+03 -.985E+02 -.398E+03   0.167E+03 0.792E+02 0.418E+03   -.517E+01 0.193E+02 -.208E+02
   0.138E+03 0.450E+02 0.508E+03   -.144E+03 -.521E+02 -.534E+03   0.536E+01 0.709E+01 0.261E+02
   0.475E+02 -.885E+02 0.350E+03   -.613E+02 0.734E+02 -.377E+03   0.139E+02 0.152E+02 0.275E+02
   -.103E+03 0.126E+03 -.260E+03   0.123E+03 -.111E+03 0.276E+03   -.198E+02 -.151E+02 -.164E+02
   -.330E+03 -.565E+01 -.303E+03   0.340E+03 -.133E+02 0.326E+03   -.983E+01 0.190E+02 -.230E+02
   0.327E+02 -.415E+02 0.567E+02   -.280E+02 0.331E+02 -.334E+02   -.472E+01 0.840E+01 -.234E+02
   0.281E+02 -.831E+01 0.445E+00   -.224E+02 -.535E+00 -.343E+01   -.569E+01 0.887E+01 0.301E+01
   0.185E+03 0.230E+03 0.414E+02   -.195E+03 -.240E+03 -.147E+02   0.995E+01 0.912E+01 -.268E+02
   -.201E+03 -.180E+03 -.753E+02   0.211E+03 0.187E+03 0.490E+02   -.101E+02 -.667E+01 0.263E+02
   0.176E+03 0.214E+03 0.103E+03   -.185E+03 -.219E+03 -.783E+02   0.897E+01 0.444E+01 -.251E+02
   0.139E+03 0.159E+03 0.498E+02   -.151E+03 -.168E+03 -.260E+02   0.117E+02 0.914E+01 -.239E+02
   -.260E+03 -.225E+02 0.395E+02   0.281E+03 0.249E+02 -.197E+02   -.214E+02 -.229E+01 -.199E+02
   -.259E+03 -.523E+02 -.252E+02   0.266E+03 0.569E+02 -.346E+01   -.766E+01 -.465E+01 0.287E+02
   0.332E+01 -.384E+02 0.731E+02   0.163E+01 0.280E+02 -.729E+02   -.496E+01 0.104E+02 -.258E+00
   0.138E+03 0.493E+02 -.682E+02   -.130E+03 -.503E+02 0.419E+02   -.764E+01 0.997E+00 0.264E+02
   -.143E+02 0.303E+03 -.169E+02   0.240E+02 -.319E+03 0.193E+02   -.970E+01 0.154E+02 -.244E+01
   0.209E+03 0.665E+02 0.204E+02   -.206E+03 -.669E+02 -.465E+02   -.234E+01 0.422E+00 0.262E+02
   0.104E+03 0.583E+01 -.554E+02   -.102E+03 -.656E+01 0.304E+02   -.226E+01 0.731E+00 0.251E+02
   -.150E+03 0.257E+03 -.665E+02   0.158E+03 -.280E+03 0.450E+02   -.879E+01 0.230E+02 0.215E+02
   -.228E+03 0.300E+03 0.160E+02   0.239E+03 -.317E+03 -.163E+02   -.112E+02 0.164E+02 0.237E+00
   -.122E+03 -.130E+03 0.282E+02   0.121E+03 0.126E+03 -.129E+01   0.136E+01 0.429E+01 -.270E+02
   -.508E+02 -.113E+03 -.109E+03   0.507E+02 0.116E+03 0.864E+02   0.122E+00 -.319E+01 0.225E+02
   -.138E+03 -.131E+03 0.899E+02   0.137E+03 0.127E+03 -.615E+02   0.146E+01 0.397E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.579E+01 0.198E+02 0.499E+01   -.625E-12 -.142E-13 0.469E-12   0.578E+01 -.196E+02 -.524E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98088      5.33451      8.81853         0.004582     -0.025055     -0.009267
     -1.50701     10.50333     10.47022        -0.001405     -0.023297      0.019745
      5.38554      6.66539      6.01962         0.009098      0.014334     -0.026399
      1.72605      5.45450     10.40513         0.032772     -0.014472     -0.039028
      8.54584      1.56011      6.11739         0.018808      0.046287      0.055716
     -1.42510     10.72975      7.30459        -0.003948      0.004445     -0.019838
      5.38327      6.61237      2.84481         0.032545     -0.017092      0.034078
      1.49581      5.48478      7.27489        -0.001127      0.005851      0.015286
      8.52116      1.41044      3.00720        -0.031883     -0.007426     -0.004767
     -1.45071      2.69119      1.58403         0.043766      0.028513      0.006747
     -1.41869      5.42087     10.51464        -0.038578     -0.008545      0.084449
      3.00551      8.23202      7.16855        -0.020731     -0.040238      0.017844
      5.40654      1.54747      6.22511         0.007671     -0.059285     -0.002411
     10.86735      0.19149     11.78712         0.013819     -0.013377     -0.004962
     10.02474      4.17366      2.80754        -0.006395      0.007542      0.006655
     -2.94712      8.12328      7.14242        -0.017349      0.026323      0.061604
      4.05509      3.92203      2.75777         0.020014      0.005247     -0.000946
      5.27420      9.40763      1.66589         0.015303      0.005998     -0.092253
     -3.69277     11.92406      1.52024         0.031864      0.026492      0.019826
      1.48584     10.81247     10.65075        -0.018077     -0.014377      0.000907
      8.50584      9.31846     11.83839         0.015557     -0.026694     -0.013393
      1.72812      2.76158     11.73310         0.027980      0.038165      0.018661
      8.42656      6.73104      6.21959        -0.021444     -0.018459      0.000387
     -1.51683      5.35545      7.29348         0.004124     -0.002932     -0.012440
      8.45764      9.32216      1.62459        -0.016674      0.009113      0.003413
     -3.78000     12.01517     11.68995         0.005436      0.010493     -0.008385
      5.48338      1.20725      3.00096        -0.004828      0.000202     -0.004094
      5.38112      9.44187     11.77221        -0.003640      0.013449      0.046836
      3.13543      8.18296     10.39684        -0.010804      0.014153      0.004713
     10.10557      4.13546      6.07052        -0.013660      0.005246      0.000261
     -1.29089      2.63650     11.67760        -0.017511      0.033632     -0.014722
      1.57068     10.90282      7.38773         0.009416      0.011872     -0.006765
     -3.04669      7.96350     10.39178        -0.002432     -0.018670      0.011692
      1.58050      2.53640      1.65837        -0.010652     -0.017333      0.013397
     10.85417      0.12039      1.72663        -0.007502     -0.006804      0.011857
      8.37701      6.71883      2.95259         0.009768     -0.046602     -0.007681
      3.78675      4.09270      5.99960         0.001615      0.013132     -0.002790
     11.66468      1.25670      2.31721        -0.012028     -0.013293      0.008721
     -2.24626      9.14163     11.04414        -0.019380     -0.034578     -0.012993
      0.22128      5.84430     10.76921         0.002943     -0.002630     -0.002852
     -1.97156      6.65775      6.70913        -0.025869      0.021910      0.019055
      1.81378      6.98651      6.89316        -0.008897     -0.022052      0.005277
      7.07050      2.01312      6.46068         0.007895     -0.003830      0.020467
      4.89721     10.76816     11.24989         0.010042     -0.023513     -0.017532
      7.01795      9.68005      1.92479        -0.007647      0.008440      0.016669
     -4.84728     10.92815     11.53860        -0.009090     -0.006164     -0.006303
      8.85726      2.89297      2.58784         0.017661      0.037362     -0.020361
      4.60052      5.27257      6.60626        -0.000677     -0.011494     -0.014189
      5.04541      2.52326      2.36685        -0.002755      0.004839     -0.001291
      2.26135      9.22877     11.03472        -0.002621      0.004277     -0.001224
      0.16545     10.82200      6.75898         0.011323     -0.002011     -0.008193
      9.23978      5.18702      6.70150         0.004785      0.023843      0.009488
      0.11791      2.57476     11.07368        -0.023636     -0.006765     -0.009309
      2.16818      1.17275      2.06239         0.009943      0.029753      0.038071
      6.98465      6.66072      2.31127         0.024904      0.006132     -0.007863
     11.53157      4.06860      2.08902         0.019603     -0.011260     -0.005045
     -2.58235     11.70950     10.76454         0.011185      0.001594     -0.006092
     -1.93399      3.98027     11.32485         0.009599      0.026100     -0.010935
     -2.31719      4.16956      6.59362        -0.014284     -0.019386      0.007181
      4.45916      7.90515      6.34779         0.032873      0.008388     -0.026499
      4.88002      0.16118      7.06579        -0.004869     -0.001946      0.008044
      4.58706      8.27064     11.04486         0.001246     -0.007273     -0.019044
      4.74943      8.01184      2.47065        -0.013153      0.020057      0.001920
      4.73790      0.02979      2.38317        -0.003030     -0.005882     -0.010382
     -4.53027      7.99316      6.60874         0.018831     -0.008750      0.003885
      2.37464      4.24229     11.18710        -0.015575      0.007353      0.033189
      2.42953      3.65802      2.24138        -0.006098     -0.009217     -0.021634
      9.28902      0.09843     11.24812        -0.004190      0.001632     -0.003865
      8.94254      8.16140      2.58729         0.012493      0.024473      0.005832
      9.06992      0.29581      7.03223        -0.007201     -0.018991     -0.014273
      2.30441      4.36642      6.35943        -0.022724     -0.020041      0.004075
     -4.51328      8.16679     10.76014         0.034580     -0.003443     -0.010493
      9.36791      0.27163      2.18416         0.011185      0.007453     -0.003514
      0.17885      2.64732      2.22108        -0.017194      0.008251     -0.004558
     -0.14246     10.71134     11.21432         0.022514      0.005527     -0.012772
     -2.53439      6.67608     11.00655         0.001911      0.037619     -0.017872
     -0.05969      5.06096      6.88510         0.042650     -0.009910     -0.002939
      2.44323      9.84435      6.74838        -0.026049      0.029493     -0.024728
      4.25636      2.81870      6.65611         0.010116     -0.007636      0.014261
      6.82940      9.18733     11.41092        -0.022154      0.004019     -0.032790
      4.42220     10.79328      2.26188        -0.016145      0.027959      0.016608
      2.61604      1.33988     11.23592        -0.021577      0.021721     -0.033021
      9.27903      5.70608      2.31250        -0.026658      0.028894      0.005354
      6.79427      6.64588      6.73281         0.012255     -0.005763     -0.006265
      6.97818      0.97790      2.66031        -0.033204      0.023077     -0.021533
     -2.09037      9.49824      6.57519        -0.007235     -0.015972     -0.003003
      2.67512      6.77723     10.77126        -0.006312     -0.011954      0.018157
      4.72495      5.35678      2.14363        -0.016350     -0.019299     -0.027561
     11.76158      1.55285     11.17403         0.019291     -0.000836      0.001369
     -4.48706     10.40932      1.86240        -0.007351      0.005164     -0.000920
      9.65247      2.72799      6.51257        -0.013692     -0.050959     -0.007173
     -1.19881      2.47428     13.18433         0.009907     -0.024987     -0.029466
     -1.34018     10.41140      8.89057         0.006760     -0.008649      0.021678
     -1.69670      5.18881      8.77440        -0.014898      0.009967     -0.019145
      3.29879      8.34183      8.91210         0.007253      0.000242     -0.012326
      5.27720      1.23638      4.49641         0.029679      0.021606      0.039261
      5.13986      9.26852     13.25486         0.004699      0.013502      0.011015
     -3.27145     12.04592     13.12593        -0.017163      0.025863      0.017654
     10.22775      4.24795      4.58659        -0.010991     -0.012523     -0.002428
      5.49726      6.39884      4.43552         0.006054     -0.010630      0.021038
     -2.83906      7.99359      8.90383        -0.000552     -0.009319      0.028320
      1.80492      5.15453      8.80450        -0.016689      0.018146     -0.029901
      3.93069      4.03407      4.50904         0.011495     -0.001114     -0.036335
     10.89230      0.11093      0.21898         0.019279     -0.001332      0.005887
      8.62238      8.81350      0.20257        -0.005313      0.007863      0.011015
      8.77322      1.14037      4.58353        -0.007010      0.008477     -0.028645
      1.50584     10.77561      8.87899        -0.000705     -0.003287     -0.007749
      1.58841      2.64381      0.14396        -0.003443     -0.053515      0.019897
      8.35447      6.62612      4.44116        -0.006044     -0.010626      0.017698
 -----------------------------------------------------------------------------------
    total drift:                               -0.006780      0.220789     -0.242997


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10457592 eV

  energy  without entropy=    -1006.10457592  energy(sigma->0) =    -1006.10457592
 


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


    POTLOK:  cpu time      2.2690: real time      2.2754


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


 stress matrix after NEB project (eV)
     -0.22230      0.01284     -0.02477
      0.01259     -0.25070     -0.01282
     -0.02447     -0.01548     -0.93681
  FORCES: max atom, RMS     0.093705    0.034326
  FORCE total and by dimension    0.358374    0.092253
  Stress total and by dimension    0.995898    0.936808


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


    WAVPRE:  cpu time     11.0217: real time     11.1261
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43039.77 KBytes
  max/ min on nodes  :       1521.39        913.14

    ORTHCH:  cpu time      0.1546: real time      0.1550
    POTLOK:  cpu time      2.2735: real time      2.2789
    EDDIAG:  cpu time      0.4930: real time      0.4942
     LOOP+:  cpu time    143.2798: real time    143.7770


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




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


    TRIAL :  cpu time      2.7776: real time      2.7842
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7849: real time      2.7915

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.2539382E-01  (-0.2718640E+00)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023500 magnetization       0.0183053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61910.84544262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05988221
  PAW double counting   =     84659.67470438   -92093.10697862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21594.44235195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.07918220 eV

  energy without entropy =    -1006.07918220  energy(sigma->0) =    -1006.07918220


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




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


    TRIAL :  cpu time      3.1845: real time      3.1920
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1858: real time      3.1934

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.2783058E-01  (-0.2783058E-01)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023500 magnetization       0.0183053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61910.84544262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05988221
  PAW double counting   =     84659.67470438   -92093.10697862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21594.47018253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10701278 eV

  energy without entropy =    -1006.10701278  energy(sigma->0) =    -1006.10701278


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




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


    TRIAL :  cpu time      3.1392: real time      3.1466
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1401: real time      3.1479

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1174050E-02  (-0.1174050E-02)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023500 magnetization       0.0183053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61910.84544262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05988221
  PAW double counting   =     84659.67470438   -92093.10697862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21594.47135658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10818683 eV

  energy without entropy =    -1006.10818683  energy(sigma->0) =    -1006.10818683


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




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


    TRIAL :  cpu time      3.1754: real time      3.1830
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1768: real time      3.1846

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1108541E-03  (-0.1108539E-03)
 number of electron     771.0000132 magnetization      -1.0000001
 augmentation part      164.2023500 magnetization       0.0183053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61910.84544262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05988221
  PAW double counting   =     84659.67470438   -92093.10697862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21594.47146743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10829768 eV

  energy without entropy =    -1006.10829768  energy(sigma->0) =    -1006.10829768


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




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


    TRIAL :  cpu time      3.1036: real time      3.1110
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      3.2636: real time      3.2717

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1907014E-04  (-0.1907006E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2131436 magnetization       0.0176029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61910.84544262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05988221
  PAW double counting   =     84659.67470438   -92093.10697862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21594.47148650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10831675 eV

  energy without entropy =    -1006.10831675  energy(sigma->0) =    -1006.10831675


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




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


    POTLOK:  cpu time      0.4527: real time      0.4537
    SETDIJ:  cpu time      1.8079: real time      1.8122
    TRIAL :  cpu time      1.6781: real time      1.6826
    CORREC:  cpu time      3.1023: real time      3.1110
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.1869: real time      7.2059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8577631E-02  (-0.7685102E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2201620 magnetization       0.0174278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61885.98976191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64274508
  PAW double counting   =     84709.18177310   -92143.74826288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.76723691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09973912 eV

  energy without entropy =    -1006.09973912  energy(sigma->0) =    -1006.09973912


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




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


    POTLOK:  cpu time      0.4126: real time      0.4139
    SETDIJ:  cpu time      1.8928: real time      1.8980
    TRIAL :  cpu time      1.7115: real time      1.7165
    CORREC:  cpu time      2.6908: real time      2.6984
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      6.8476: real time      6.8674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7937215E-03  ( 0.9326641E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2205851 magnetization       0.0174199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61887.73082220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72327331
  PAW double counting   =     84709.80690713   -92144.97850279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.50239270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10053285 eV

  energy without entropy =    -1006.10053285  energy(sigma->0) =    -1006.10053285


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




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


    POTLOK:  cpu time      0.4466: real time      0.4479
    SETDIJ:  cpu time      1.9234: real time      1.9288
    TRIAL :  cpu time      1.7394: real time      1.7445
    CORREC:  cpu time      2.7643: real time      2.7708
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.0236: real time      7.0426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333450E-03  ( 0.8287192E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2204921 magnetization       0.0174289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61887.99115470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73975046
  PAW double counting   =     84709.39848128   -92144.56423025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26451737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10066619 eV

  energy without entropy =    -1006.10066619  energy(sigma->0) =    -1006.10066619


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




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


    POTLOK:  cpu time      0.4417: real time      0.4428
    SETDIJ:  cpu time      1.8727: real time      1.8771
    TRIAL :  cpu time      1.6798: real time      1.6842
    CORREC:  cpu time      2.6334: real time      2.6408
    CHARGE:  cpu time      0.1365: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.7654: real time      6.7831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192308E-03  ( 0.5149437E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2206441 magnetization       0.0174350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.09733057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74889804
  PAW double counting   =     84708.95945293   -92144.07176275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.22104746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10078542 eV

  energy without entropy =    -1006.10078542  energy(sigma->0) =    -1006.10078542


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




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


    POTLOK:  cpu time      0.3932: real time      0.3956
    SETDIJ:  cpu time      1.8564: real time      1.8614
    TRIAL :  cpu time      1.7372: real time      1.7426
    CORREC:  cpu time      2.6967: real time      2.7041
    CHARGE:  cpu time      0.1548: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      6.8394: real time      6.8601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041673E-03  ( 0.4531977E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2209220 magnetization       0.0174399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.23248045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75892342
  PAW double counting   =     84708.58560244   -92143.66585222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.12808718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10088959 eV

  energy without entropy =    -1006.10088959  energy(sigma->0) =    -1006.10088959


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




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


    POTLOK:  cpu time      0.4231: real time      0.4243
    SETDIJ:  cpu time      1.8552: real time      1.8604
    TRIAL :  cpu time      1.8212: real time      1.8267
    CORREC:  cpu time      2.6659: real time      2.6732
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      6.9065: real time      6.9262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9526343E-04  ( 0.4248432E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2212679 magnetization       0.0174441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.37738889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76910020
  PAW double counting   =     84708.25091668   -92143.30987333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.01474390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10098485 eV

  energy without entropy =    -1006.10098485  energy(sigma->0) =    -1006.10098485


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




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


    POTLOK:  cpu time      0.3966: real time      0.3977
    SETDIJ:  cpu time      1.8911: real time      1.8964
    TRIAL :  cpu time      1.8024: real time      1.8078
    CORREC:  cpu time      2.7932: real time      2.8010
    CHARGE:  cpu time      0.1556: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.0396: real time      7.0599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8842828E-04  ( 0.4000431E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2216501 magnetization       0.0174483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.52366857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77911389
  PAW double counting   =     84707.94364273   -92142.98725674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.89390898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10107328 eV

  energy without entropy =    -1006.10107328  energy(sigma->0) =    -1006.10107328


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




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


    POTLOK:  cpu time      0.4707: real time      0.4721
    SETDIJ:  cpu time      1.8651: real time      1.8703
    TRIAL :  cpu time      1.8331: real time      1.8387
    CORREC:  cpu time      2.6290: real time      2.6363
    CHARGE:  cpu time      0.1356: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      6.9345: real time      6.9544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8253094E-04  ( 0.3806054E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2220511 magnetization       0.0174526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.66742753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78882157
  PAW double counting   =     84707.65777347   -92142.68961672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.77171099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10115581 eV

  energy without entropy =    -1006.10115581  energy(sigma->0) =    -1006.10115581


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




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


    POTLOK:  cpu time      0.3954: real time      0.3965
    SETDIJ:  cpu time      1.8700: real time      1.8752
    TRIAL :  cpu time      1.6896: real time      1.6947
    CORREC:  cpu time      2.6869: real time      2.6945
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      6.7789: real time      6.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7721958E-04  ( 0.3675882E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2224595 magnetization       0.0174570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.80694143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79816737
  PAW double counting   =     84707.38971612   -92142.41209172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.65108777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10123303 eV

  energy without entropy =    -1006.10123303  energy(sigma->0) =    -1006.10123303


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




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


    POTLOK:  cpu time      0.3978: real time      0.3990
    SETDIJ:  cpu time      1.8668: real time      1.8718
    TRIAL :  cpu time      1.7297: real time      1.7350
    CORREC:  cpu time      2.6797: real time      2.6869
    CHARGE:  cpu time      0.1362: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      6.8112: real time      6.8308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7230722E-04  ( 0.3586916E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2228690 magnetization       0.0174620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61888.94143079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80713019
  PAW double counting   =     84707.13741551   -92142.15190398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.53352067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10130534 eV

  energy without entropy =    -1006.10130534  energy(sigma->0) =    -1006.10130534


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




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


    POTLOK:  cpu time      0.3973: real time      0.3983
    SETDIJ:  cpu time      1.8665: real time      1.8717
    TRIAL :  cpu time      1.6867: real time      1.6919
    CORREC:  cpu time      2.6854: real time      2.6928
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      6.7988: real time      6.8181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6780600E-04  ( 0.3526110E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2232745 magnetization       0.0174670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.07069693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81571432
  PAW double counting   =     84706.89920907   -92141.90698026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.41962374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10137314 eV

  energy without entropy =    -1006.10137314  energy(sigma->0) =    -1006.10137314


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




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


    POTLOK:  cpu time      0.4558: real time      0.4571
    SETDIJ:  cpu time      1.8806: real time      1.8858
    TRIAL :  cpu time      1.9183: real time      1.9243
    CORREC:  cpu time      2.7481: real time      2.7555
    CHARGE:  cpu time      0.1353: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.1395: real time      7.1604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6367991E-04  ( 0.3476186E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2236734 magnetization       0.0174720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.19476704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82393191
  PAW double counting   =     84706.67373682   -92141.67564092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.30970200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10143682 eV

  energy without entropy =    -1006.10143682  energy(sigma->0) =    -1006.10143682


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




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


    POTLOK:  cpu time      0.3967: real time      0.3977
    SETDIJ:  cpu time      1.8674: real time      1.8726
    TRIAL :  cpu time      1.6772: real time      1.6821
    CORREC:  cpu time      2.6441: real time      2.6516
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      6.7282: real time      6.7473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5992212E-04  ( 0.3437191E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2240642 magnetization       0.0174771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.31383191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83180214
  PAW double counting   =     84706.45974654   -92141.45643965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.20377825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10149675 eV

  energy without entropy =    -1006.10149675  energy(sigma->0) =    -1006.10149675


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




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


    POTLOK:  cpu time      0.4206: real time      0.4219
    SETDIJ:  cpu time      1.9001: real time      1.9054
    TRIAL :  cpu time      1.6763: real time      1.6812
    CORREC:  cpu time      2.6348: real time      2.6421
    CHARGE:  cpu time      0.1590: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      6.7917: real time      6.8113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5651181E-04  ( 0.3411952E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2244456 magnetization       0.0174820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.42816670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83934788
  PAW double counting   =     84706.25606058   -92141.24806142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.10173799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10155326 eV

  energy without entropy =    -1006.10155326  energy(sigma->0) =    -1006.10155326


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




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


    POTLOK:  cpu time      0.4743: real time      0.4757
    SETDIJ:  cpu time      1.8846: real time      1.8896
    TRIAL :  cpu time      1.7093: real time      1.7145
    CORREC:  cpu time      2.6317: real time      2.6389
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8378: real time      6.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5338981E-04  ( 0.3393964E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2248167 magnetization       0.0174868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.53803284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84658931
  PAW double counting   =     84706.06178641   -92141.04951394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.00343998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10160665 eV

  energy without entropy =    -1006.10160665  energy(sigma->0) =    -1006.10160665


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




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


    POTLOK:  cpu time      0.4057: real time      0.4068
    SETDIJ:  cpu time      1.8828: real time      1.8880
    TRIAL :  cpu time      1.7372: real time      1.7424
    CORREC:  cpu time      2.7544: real time      2.7621
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      6.9286: real time      6.9484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5053292E-04  ( 0.3388189E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2251774 magnetization       0.0174914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.64369145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85354596
  PAW double counting   =     84705.87607206   -92140.85986911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.90871903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10165718 eV

  energy without entropy =    -1006.10165718  energy(sigma->0) =    -1006.10165718


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




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


    POTLOK:  cpu time      0.4704: real time      0.4716
    SETDIJ:  cpu time      1.8655: real time      1.8707
    TRIAL :  cpu time      1.6820: real time      1.6862
    CORREC:  cpu time      2.6625: real time      2.6700
    CHARGE:  cpu time      0.1357: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      6.8167: real time      6.8357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4791538E-04  ( 0.3395976E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2255272 magnetization       0.0174957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.74540711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86023674
  PAW double counting   =     84705.69817625   -92140.67832747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.81738790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10170510 eV

  energy without entropy =    -1006.10170510  energy(sigma->0) =    -1006.10170510


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




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


    POTLOK:  cpu time      0.3984: real time      0.3996
    SETDIJ:  cpu time      1.8633: real time      1.8683
    TRIAL :  cpu time      1.7851: real time      1.7905
    CORREC:  cpu time      2.6837: real time      2.6910
    CHARGE:  cpu time      0.1362: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      6.8680: real time      6.8875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4550230E-04  ( 0.3414190E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2258661 magnetization       0.0174998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.84341653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86667821
  PAW double counting   =     84705.52749568   -92140.50424082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.72927153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10175060 eV

  energy without entropy =    -1006.10175060  energy(sigma->0) =    -1006.10175060


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




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


    POTLOK:  cpu time      0.4031: real time      0.4040
    SETDIJ:  cpu time      1.8847: real time      1.8900
    TRIAL :  cpu time      1.7845: real time      1.7899
    CORREC:  cpu time      2.6958: real time      2.7041
    CHARGE:  cpu time      0.1354: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      6.9048: real time      6.9255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4328210E-04  ( 0.3427719E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2261945 magnetization       0.0175035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61889.93795771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87288676
  PAW double counting   =     84705.36345799   -92140.33700086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.64418445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10179388 eV

  energy without entropy =    -1006.10179388  energy(sigma->0) =    -1006.10179388


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




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


    POTLOK:  cpu time      0.4007: real time      0.4016
    SETDIJ:  cpu time      1.8716: real time      1.8769
    TRIAL :  cpu time      1.8519: real time      1.8577
    CORREC:  cpu time      2.7950: real time      2.8025
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.0642: real time      7.0848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4125391E-04  ( 0.3430609E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2265125 magnetization       0.0175068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.02927490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87887922
  PAW double counting   =     84705.20545899   -92140.17597371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.56192913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10183513 eV

  energy without entropy =    -1006.10183513  energy(sigma->0) =    -1006.10183513


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




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


    POTLOK:  cpu time      0.4615: real time      0.4628
    SETDIJ:  cpu time      1.8781: real time      1.8831
    TRIAL :  cpu time      1.8056: real time      1.8112
    CORREC:  cpu time      2.6259: real time      2.6331
    CHARGE:  cpu time      0.1358: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      6.9081: real time      6.9278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3938968E-04  ( 0.3404846E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2268205 magnetization       0.0175098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.11757855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88466984
  PAW double counting   =     84705.05303375   -92140.02067219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.48233177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10187452 eV

  energy without entropy =    -1006.10187452  energy(sigma->0) =    -1006.10187452


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




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


    POTLOK:  cpu time      0.4000: real time      0.4009
    SETDIJ:  cpu time      1.8618: real time      1.8670
    TRIAL :  cpu time      1.7719: real time      1.7773
    CORREC:  cpu time      2.6514: real time      2.6587
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      6.8438: real time      6.8631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3767868E-04  ( 0.3349505E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2271186 magnetization       0.0175125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.20306494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89027189
  PAW double counting   =     84704.90575788   -92139.87065089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.40523054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10191220 eV

  energy without entropy =    -1006.10191220  energy(sigma->0) =    -1006.10191220


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




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


    POTLOK:  cpu time      0.4204: real time      0.4216
    SETDIJ:  cpu time      1.9126: real time      1.9179
    TRIAL :  cpu time      1.7376: real time      1.7429
    CORREC:  cpu time      2.7109: real time      2.7183
    CHARGE:  cpu time      0.1714: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      6.9544: real time      6.9740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3611251E-04  ( 0.3290679E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2274074 magnetization       0.0175145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.28592907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89569863
  PAW double counting   =     84704.76319895   -92139.72545892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.33046231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10194831 eV

  energy without entropy =    -1006.10194831  energy(sigma->0) =    -1006.10194831


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




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


    POTLOK:  cpu time      0.3994: real time      0.4006
    SETDIJ:  cpu time      1.8691: real time      1.8743
    TRIAL :  cpu time      1.7015: real time      1.7064
    CORREC:  cpu time      2.6875: real time      2.6950
    CHARGE:  cpu time      0.1705: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      6.8289: real time      6.8487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468175E-04  ( 0.3154902E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2276880 magnetization       0.0175159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.36636558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90096355
  PAW double counting   =     84704.62488595   -92139.58459297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.25787834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10198300 eV

  energy without entropy =    -1006.10198300  energy(sigma->0) =    -1006.10198300


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




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


    POTLOK:  cpu time      0.4650: real time      0.4663
    SETDIJ:  cpu time      1.8638: real time      1.8690
    TRIAL :  cpu time      1.8243: real time      1.8292
    CORREC:  cpu time      2.7448: real time      2.7525
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.0347: real time      7.0545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3346002E-04  ( 0.3047607E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2279610 magnetization       0.0175168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.44466740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90608780
  PAW double counting   =     84704.48983638   -92139.44705759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.18722004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10201646 eV

  energy without entropy =    -1006.10201646  energy(sigma->0) =    -1006.10201646


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




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


    POTLOK:  cpu time      0.4010: real time      0.4022
    SETDIJ:  cpu time      1.8539: real time      1.8591
    TRIAL :  cpu time      1.6801: real time      1.6850
    CORREC:  cpu time      2.6280: real time      2.6353
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.7008: real time      6.7200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3231833E-04  ( 0.2968325E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2282265 magnetization       0.0175172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.52097342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91108045
  PAW double counting   =     84704.35784555   -92139.31264109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.11836467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10204877 eV

  energy without entropy =    -1006.10204877  energy(sigma->0) =    -1006.10204877


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




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


    POTLOK:  cpu time      0.4278: real time      0.4289
    SETDIJ:  cpu time      1.8591: real time      1.8643
    TRIAL :  cpu time      1.6800: real time      1.6851
    CORREC:  cpu time      2.6626: real time      2.6702
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      6.7809: real time      6.8009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3124922E-04  ( 0.2914868E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2284846 magnetization       0.0175173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.59540889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91594974
  PAW double counting   =     84704.22871738   -92139.18113955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.05120310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10208002 eV

  energy without entropy =    -1006.10208002  energy(sigma->0) =    -1006.10208002


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




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


    POTLOK:  cpu time      0.4168: real time      0.4180
    SETDIJ:  cpu time      1.8533: real time      1.8585
    TRIAL :  cpu time      1.7593: real time      1.7644
    CORREC:  cpu time      2.6062: real time      2.6133
    CHARGE:  cpu time      0.1359: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      6.7723: real time      6.7920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3023879E-04  ( 0.2885963E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2287357 magnetization       0.0175171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.66807674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92070224
  PAW double counting   =     84704.10232027   -92139.05241595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.98564448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10211026 eV

  energy without entropy =    -1006.10211026  energy(sigma->0) =    -1006.10211026


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




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


    POTLOK:  cpu time      0.4027: real time      0.4037
    SETDIJ:  cpu time      1.8778: real time      1.8831
    TRIAL :  cpu time      1.8955: real time      1.9013
    CORREC:  cpu time      2.7727: real time      2.7806
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.0992: real time      7.1197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2928682E-04  ( 0.2875349E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2289799 magnetization       0.0175167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.73907822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92534459
  PAW double counting   =     84703.97849540   -92138.92630653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.92159919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10213955 eV

  energy without entropy =    -1006.10213955  energy(sigma->0) =    -1006.10213955


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




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


    POTLOK:  cpu time      0.5016: real time      0.5030
    SETDIJ:  cpu time      1.8501: real time      1.8553
    TRIAL :  cpu time      1.6891: real time      1.6941
    CORREC:  cpu time      2.5992: real time      2.6063
    CHARGE:  cpu time      0.1361: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      6.7770: real time      6.7967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2838486E-04  ( 0.2862207E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2292173 magnetization       0.0175162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.80849941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92988233
  PAW double counting   =     84703.85713953   -92138.80270309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.85899169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10216793 eV

  energy without entropy =    -1006.10216793  energy(sigma->0) =    -1006.10216793


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




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


    POTLOK:  cpu time      0.4113: real time      0.4123
    SETDIJ:  cpu time      1.8835: real time      1.8887
    TRIAL :  cpu time      1.7496: real time      1.7549
    CORREC:  cpu time      2.6493: real time      2.6565
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      6.8306: real time      6.8500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753858E-04  ( 0.2854603E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2294480 magnetization       0.0175159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.87642951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93432125
  PAW double counting   =     84703.73813413   -92138.68148269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79774304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10219547 eV

  energy without entropy =    -1006.10219547  energy(sigma->0) =    -1006.10219547


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




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


    POTLOK:  cpu time      0.4040: real time      0.4052
    SETDIJ:  cpu time      1.8572: real time      1.8623
    TRIAL :  cpu time      1.8813: real time      1.8869
    CORREC:  cpu time      2.7150: real time      2.7224
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.0192: real time      7.0391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2673532E-04  ( 0.2862691E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2296719 magnetization       0.0175156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61890.94293497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93866563
  PAW double counting   =     84703.62140144   -92138.56255074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.73780797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10222221 eV

  energy without entropy =    -1006.10222221  energy(sigma->0) =    -1006.10222221


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




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


    POTLOK:  cpu time      0.4101: real time      0.4114
    SETDIJ:  cpu time      1.8709: real time      1.8761
    TRIAL :  cpu time      1.7655: real time      1.7705
    CORREC:  cpu time      2.7789: real time      2.7867
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      6.9695: real time      6.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2597230E-04  ( 0.2837922E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2298892 magnetization       0.0175152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.00808243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94291984
  PAW double counting   =     84703.50686233   -92138.44581227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.67914005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10224818 eV

  energy without entropy =    -1006.10224818  energy(sigma->0) =    -1006.10224818


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




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


    POTLOK:  cpu time      0.4694: real time      0.4708
    SETDIJ:  cpu time      1.8590: real time      1.8641
    TRIAL :  cpu time      1.8368: real time      1.8424
    CORREC:  cpu time      2.6480: real time      2.6552
    CHARGE:  cpu time      0.1357: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      6.9498: real time      6.9698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2525907E-04  ( 0.2793063E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2301002 magnetization       0.0175148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.07194459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94708865
  PAW double counting   =     84703.39441805   -92138.33116838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.62167156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10227344 eV

  energy without entropy =    -1006.10227344  energy(sigma->0) =    -1006.10227344


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




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


    POTLOK:  cpu time      0.4041: real time      0.4053
    SETDIJ:  cpu time      1.8828: real time      1.8881
    TRIAL :  cpu time      1.6827: real time      1.6875
    CORREC:  cpu time      2.6341: real time      2.6414
    CHARGE:  cpu time      0.1461: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      6.7505: real time      6.7701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2459074E-04  ( 0.2740719E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2303051 magnetization       0.0175142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.13459241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95117676
  PAW double counting   =     84703.28396240   -92138.21851234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.56533684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10229803 eV

  energy without entropy =    -1006.10229803  energy(sigma->0) =    -1006.10229803


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




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


    POTLOK:  cpu time      0.4259: real time      0.4272
    SETDIJ:  cpu time      1.8476: real time      1.8526
    TRIAL :  cpu time      1.7373: real time      1.7427
    CORREC:  cpu time      2.6433: real time      2.6506
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      6.7945: real time      6.8143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2395861E-04  ( 0.2675138E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2305041 magnetization       0.0175136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.19608721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95518818
  PAW double counting   =     84703.17542763   -92138.10777612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.51007886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10232199 eV

  energy without entropy =    -1006.10232199  energy(sigma->0) =    -1006.10232199


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




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


    POTLOK:  cpu time      0.4273: real time      0.4285
    SETDIJ:  cpu time      1.8658: real time      1.8710
    TRIAL :  cpu time      1.7060: real time      1.7112
    CORREC:  cpu time      2.6361: real time      2.6437
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      6.7831: real time      6.8029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2336309E-04  ( 0.2604206E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2306974 magnetization       0.0175129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.25648770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95912688
  PAW double counting   =     84703.06872191   -92137.99886715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.45584368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10234535 eV

  energy without entropy =    -1006.10234535  energy(sigma->0) =    -1006.10234535


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




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


    POTLOK:  cpu time      0.4739: real time      0.4752
    SETDIJ:  cpu time      1.8789: real time      1.8842
    TRIAL :  cpu time      1.8018: real time      1.8071
    CORREC:  cpu time      2.7547: real time      2.7625
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.0479: real time      7.0681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279851E-04  ( 0.2528625E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2308853 magnetization       0.0175122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.31584614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.96299632
  PAW double counting   =     84702.96377388   -92137.89171388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.40258272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10236815 eV

  energy without entropy =    -1006.10236815  energy(sigma->0) =    -1006.10236815


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




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


    POTLOK:  cpu time      0.4282: real time      0.4294
    SETDIJ:  cpu time      1.8503: real time      1.8555
    TRIAL :  cpu time      1.6882: real time      1.6933
    CORREC:  cpu time      2.6078: real time      2.6149
    CHARGE:  cpu time      0.1357: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      6.7116: real time      6.7309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2226491E-04  ( 0.2488893E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2310678 magnetization       0.0175114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.37421422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.96680007
  PAW double counting   =     84702.86048281   -92137.78621503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.35024844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10239042 eV

  energy without entropy =    -1006.10239042  energy(sigma->0) =    -1006.10239042


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




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


    POTLOK:  cpu time      0.4023: real time      0.4032
    SETDIJ:  cpu time      1.8554: real time      1.8606
    TRIAL :  cpu time      1.7948: real time      1.8003
    CORREC:  cpu time      2.6252: real time      2.6323
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      6.8239: real time      6.8436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2174861E-04  ( 0.2493581E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2312451 magnetization       0.0175106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.43163348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97054088
  PAW double counting   =     84702.75880095   -92137.68232236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.29880255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10241216 eV

  energy without entropy =    -1006.10241216  energy(sigma->0) =    -1006.10241216


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




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


    POTLOK:  cpu time      0.4189: real time      0.4202
    SETDIJ:  cpu time      1.8657: real time      1.8709
    TRIAL :  cpu time      1.8485: real time      1.8542
    CORREC:  cpu time      2.6217: real time      2.6288
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.8925: real time      6.9126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2125085E-04  ( 0.2532812E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2314175 magnetization       0.0175099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.48814939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97422185
  PAW double counting   =     84702.65864615   -92137.57995291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.24820351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10243342 eV

  energy without entropy =    -1006.10243342  energy(sigma->0) =    -1006.10243342


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




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


    POTLOK:  cpu time      0.4116: real time      0.4128
    SETDIJ:  cpu time      1.8426: real time      1.8478
    TRIAL :  cpu time      1.7858: real time      1.7910
    CORREC:  cpu time      2.7026: real time      2.7101
    CHARGE:  cpu time      0.1623: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      6.9058: real time      6.9258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2077117E-04  ( 0.2633571E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2315850 magnetization       0.0175093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.54380315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97784576
  PAW double counting   =     84702.55995233   -92137.47904005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.19841347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10245419 eV

  energy without entropy =    -1006.10245419  energy(sigma->0) =    -1006.10245419


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




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


    POTLOK:  cpu time      0.4686: real time      0.4700
    SETDIJ:  cpu time      1.8630: real time      1.8682
    TRIAL :  cpu time      1.6847: real time      1.6896
    CORREC:  cpu time      2.6673: real time      2.6747
    CHARGE:  cpu time      0.1610: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      6.8461: real time      6.8656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2030877E-04  ( 0.2623503E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2317477 magnetization       0.0175091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.59863693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.98141558
  PAW double counting   =     84702.46264095   -92137.37949247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.14940602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10247450 eV

  energy without entropy =    -1006.10247450  energy(sigma->0) =    -1006.10247450


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




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


    POTLOK:  cpu time      0.4332: real time      0.4346
    SETDIJ:  cpu time      1.8787: real time      1.8837
    TRIAL :  cpu time      1.7703: real time      1.7758
    CORREC:  cpu time      2.6989: real time      2.7063
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      6.9188: real time      6.9387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988476E-04  ( 0.2542935E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2319059 magnetization       0.0175091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.65268851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.98493390
  PAW double counting   =     84702.36664780   -92137.28124755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.10114441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10249438 eV

  energy without entropy =    -1006.10249438  energy(sigma->0) =    -1006.10249438


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




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


    POTLOK:  cpu time      0.4005: real time      0.4016
    SETDIJ:  cpu time      1.8747: real time      1.8800
    TRIAL :  cpu time      1.7793: real time      1.7847
    CORREC:  cpu time      2.6889: real time      2.6963
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      6.8804: real time      6.9003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949251E-04  ( 0.2506200E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2320598 magnetization       0.0175093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.70599818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.98840349
  PAW double counting   =     84702.27188368   -92137.18421709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.05359017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10251387 eV

  energy without entropy =    -1006.10251387  energy(sigma->0) =    -1006.10251387


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




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


    POTLOK:  cpu time      0.4016: real time      0.4028
    SETDIJ:  cpu time      1.8860: real time      1.8913
    TRIAL :  cpu time      1.7056: real time      1.7107
    CORREC:  cpu time      2.9335: real time      2.9417
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.0762: real time      7.0963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911585E-04  ( 0.2500192E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2322095 magnetization       0.0175098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.75860686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99182714
  PAW double counting   =     84702.17827670   -92137.08832953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.00670484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10253299 eV

  energy without entropy =    -1006.10253299  energy(sigma->0) =    -1006.10253299


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




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


    POTLOK:  cpu time      0.4764: real time      0.4780
    SETDIJ:  cpu time      1.8757: real time      1.8807
    TRIAL :  cpu time      1.9162: real time      1.9219
    CORREC:  cpu time      2.6964: real time      2.7039
    CHARGE:  cpu time      0.1368: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1022: real time      7.1228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875550E-04  ( 0.2519413E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2323554 magnetization       0.0175105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.81055088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99520741
  PAW double counting   =     84702.08573820   -92136.99349692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.96045394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10255174 eV

  energy without entropy =    -1006.10255174  energy(sigma->0) =    -1006.10255174


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




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


    POTLOK:  cpu time      0.4070: real time      0.4083
    SETDIJ:  cpu time      1.8683: real time      1.8733
    TRIAL :  cpu time      1.8274: real time      1.8331
    CORREC:  cpu time      2.6554: real time      2.6627
    CHARGE:  cpu time      0.1475: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      6.9063: real time      6.9296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841031E-04  ( 0.2599692E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2324972 magnetization       0.0175113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.86186496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99854667
  PAW double counting   =     84701.99419300   -92136.89964427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.91480499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10257015 eV

  energy without entropy =    -1006.10257015  energy(sigma->0) =    -1006.10257015


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




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


    POTLOK:  cpu time      0.4189: real time      0.4202
    SETDIJ:  cpu time      1.8700: real time      1.8750
    TRIAL :  cpu time      1.8298: real time      1.8354
    CORREC:  cpu time      2.7125: real time      2.7200
    CHARGE:  cpu time      0.1664: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      6.9985: real time      7.0189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807316E-04  ( 0.2691101E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2326354 magnetization       0.0175124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.91257418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00184666
  PAW double counting   =     84701.90357748   -92136.80669761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.86974497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10258823 eV

  energy without entropy =    -1006.10258823  energy(sigma->0) =    -1006.10258823


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




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


    POTLOK:  cpu time      0.4658: real time      0.4672
    SETDIJ:  cpu time      1.8771: real time      1.8821
    TRIAL :  cpu time      1.7599: real time      1.7653
    CORREC:  cpu time      2.6759: real time      2.6833
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      6.9259: real time      6.9454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775019E-04  ( 0.2847801E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2327697 magnetization       0.0175137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61891.96270619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00510924
  PAW double counting   =     84701.81384219   -92136.71461263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.82524298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10260598 eV

  energy without entropy =    -1006.10260598  energy(sigma->0) =    -1006.10260598


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




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


    POTLOK:  cpu time      0.4765: real time      0.4781
    SETDIJ:  cpu time      1.8883: real time      1.8933
    TRIAL :  cpu time      1.7794: real time      1.7849
    CORREC:  cpu time      2.7522: real time      2.7598
    CHARGE:  cpu time      0.1360: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.0334: real time      7.0538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743277E-04  ( 0.3027509E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2329004 magnetization       0.0175154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.01227743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00833551
  PAW double counting   =     84701.72494757   -92136.62333986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.78129360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10262341 eV

  energy without entropy =    -1006.10262341  energy(sigma->0) =    -1006.10262341


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




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


    POTLOK:  cpu time      0.4032: real time      0.4045
    SETDIJ:  cpu time      1.8872: real time      1.8923
    TRIAL :  cpu time      1.6950: real time      1.7002
    CORREC:  cpu time      2.6566: real time      2.6639
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7804: real time      6.7998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712999E-04  ( 0.3227596E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2330277 magnetization       0.0175172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.06131678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01152743
  PAW double counting   =     84701.63684238   -92136.53283497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.73786300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10264054 eV

  energy without entropy =    -1006.10264054  energy(sigma->0) =    -1006.10264054


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




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


    POTLOK:  cpu time      0.4057: real time      0.4068
    SETDIJ:  cpu time      1.8774: real time      1.8827
    TRIAL :  cpu time      1.8187: real time      1.8241
    CORREC:  cpu time      2.6475: real time      2.6551
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      6.8995: real time      6.9192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1684051E-04  ( 0.3433900E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2331517 magnetization       0.0175191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.10984798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01468658
  PAW double counting   =     84701.54948362   -92136.44305638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.69492762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10265738 eV

  energy without entropy =    -1006.10265738  energy(sigma->0) =    -1006.10265738


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




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


    POTLOK:  cpu time      0.4152: real time      0.4163
    SETDIJ:  cpu time      1.8575: real time      1.8627
    TRIAL :  cpu time      1.7636: real time      1.7688
    CORREC:  cpu time      2.6501: real time      2.6576
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.8246: real time      6.8440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1656712E-04  ( 0.3743941E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2332722 magnetization       0.0175212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.15789854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01781487
  PAW double counting   =     84701.46280753   -92136.35394148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.65246071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10267395 eV

  energy without entropy =    -1006.10267395  energy(sigma->0) =    -1006.10267395


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




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


    POTLOK:  cpu time      0.4043: real time      0.4053
    SETDIJ:  cpu time      1.8960: real time      1.9012
    TRIAL :  cpu time      1.9034: real time      1.9091
    CORREC:  cpu time      2.7223: real time      2.7301
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.0748: real time      7.0950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629976E-04  ( 0.4137389E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2333891 magnetization       0.0175236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.20547893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02091302
  PAW double counting   =     84701.37677269   -92136.26542732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.61047411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10269025 eV

  energy without entropy =    -1006.10269025  energy(sigma->0) =    -1006.10269025


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




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


    POTLOK:  cpu time      0.4737: real time      0.4749
    SETDIJ:  cpu time      1.8687: real time      1.8741
    TRIAL :  cpu time      1.7051: real time      1.7102
    CORREC:  cpu time      2.7049: real time      2.7125
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.8917: real time      6.9115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603921E-04  ( 0.4569996E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2335026 magnetization       0.0175264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.25259974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02398174
  PAW double counting   =     84701.29134488   -92136.17747143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.56896613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10270629 eV

  energy without entropy =    -1006.10270629  energy(sigma->0) =    -1006.10270629


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




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


    POTLOK:  cpu time      0.4304: real time      0.4316
    SETDIJ:  cpu time      1.8490: real time      1.8540
    TRIAL :  cpu time      1.7723: real time      1.7777
    CORREC:  cpu time      2.6512: real time      2.6584
    CHARGE:  cpu time      0.1366: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8408: real time      6.8604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579103E-04  ( 0.5090031E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2336127 magnetization       0.0175294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.29928204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02702243
  PAW double counting   =     84701.20648239   -92136.09003678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.52791246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10272208 eV

  energy without entropy =    -1006.10272208  energy(sigma->0) =    -1006.10272208


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




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


    POTLOK:  cpu time      0.4049: real time      0.4059
    SETDIJ:  cpu time      1.8670: real time      1.8722
    TRIAL :  cpu time      1.8313: real time      1.8368
    CORREC:  cpu time      2.6969: real time      2.7043
    CHARGE:  cpu time      0.1364: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.9374: real time      6.9574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1555179E-04  ( 0.5845971E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2337197 magnetization       0.0175328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.34554111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.03003610
  PAW double counting   =     84701.12216191   -92136.00310396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.48729496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10273763 eV

  energy without entropy =    -1006.10273763  energy(sigma->0) =    -1006.10273763


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




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


    POTLOK:  cpu time      0.4197: real time      0.4207
    SETDIJ:  cpu time      1.8600: real time      1.8652
    TRIAL :  cpu time      1.7207: real time      1.7260
    CORREC:  cpu time      2.9256: real time      2.9334
    CHARGE:  cpu time      0.1469: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.0739: real time      7.0940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531825E-04  ( 0.7299477E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2338236 magnetization       0.0175365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.39139111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.03302367
  PAW double counting   =     84701.03837054   -92135.91666318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.44709726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10275295 eV

  energy without entropy =    -1006.10275295  energy(sigma->0) =    -1006.10275295


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




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


    POTLOK:  cpu time      0.4782: real time      0.4794
    SETDIJ:  cpu time      1.8711: real time      1.8764
    TRIAL :  cpu time      1.8275: real time      1.8330
    CORREC:  cpu time      2.6473: real time      2.6545
    CHARGE:  cpu time      0.1363: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      6.9614: real time      6.9815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508757E-04  ( 0.1087686E-02)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2339245 magnetization       0.0175406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.43684591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.03598604
  PAW double counting   =     84700.95508807   -92135.83069708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.40730355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10276804 eV

  energy without entropy =    -1006.10276804  energy(sigma->0) =    -1006.10276804


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




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


    POTLOK:  cpu time      0.4043: real time      0.4052
    SETDIJ:  cpu time      1.8731: real time      1.8783
    TRIAL :  cpu time      1.7301: real time      1.7354
    CORREC:  cpu time      2.6514: real time      2.6586
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      6.8071: real time      6.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485973E-04  ( 0.2162064E-02)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2340224 magnetization       0.0175450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.48192147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.03892430
  PAW double counting   =     84700.87228515   -92135.74517853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.36789673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10278290 eV

  energy without entropy =    -1006.10278290  energy(sigma->0) =    -1006.10278290


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




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


    POTLOK:  cpu time      0.4379: real time      0.4392
    SETDIJ:  cpu time      1.8664: real time      1.8716
    TRIAL :  cpu time      1.7567: real time      1.7618
    CORREC:  cpu time      2.6712: real time      2.6788
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      6.8795: real time      6.8992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463827E-04  ( 0.2402678E-01)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2341176 magnetization       0.0175497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.52662927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04183912
  PAW double counting   =     84700.78996585   -92135.66011357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.32886406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10279753 eV

  energy without entropy =    -1006.10279753  energy(sigma->0) =    -1006.10279753


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




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


    POTLOK:  cpu time      0.4318: real time      0.4331
    SETDIJ:  cpu time      1.9219: real time      1.9272
    TRIAL :  cpu time      1.7090: real time      1.7139
    CORREC:  cpu time     12.6758: real time     12.7131
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time     16.8763: real time     16.9257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1442831E-04  (-0.7023968E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2347182 magnetization       0.0175816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.57098778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04473168
  PAW double counting   =     84700.70811746   -92135.57549080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.29018691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10281196 eV

  energy without entropy =    -1006.10281196  energy(sigma->0) =    -1006.10281196


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




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


    POTLOK:  cpu time      0.4040: real time      0.4053
    SETDIJ:  cpu time      1.8757: real time      1.8808
    TRIAL :  cpu time      1.7031: real time      1.7078
    CORREC:  cpu time     12.6661: real time     12.7023
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time     16.7878: real time     16.8355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9009255E-04  (-0.6634511E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2356521 magnetization       0.0176370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61892.85715629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06339589
  PAW double counting   =     84700.17902373   -92135.02818273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.04098705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10290205 eV

  energy without entropy =    -1006.10290205  energy(sigma->0) =    -1006.10290205


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




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


    POTLOK:  cpu time      0.4136: real time      0.4148
    SETDIJ:  cpu time      1.8517: real time      1.8569
    TRIAL :  cpu time      1.8190: real time      1.8245
    CORREC:  cpu time     12.6806: real time     12.7168
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time     16.9041: real time     16.9527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428641E-03  (-0.5901017E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2368563 magnetization       0.0177289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61893.34097275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09495017
  PAW double counting   =     84699.27622390   -92134.09390502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.62034560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10304492 eV

  energy without entropy =    -1006.10304492  energy(sigma->0) =    -1006.10304492


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




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


    POTLOK:  cpu time      0.4064: real time      0.4076
    SETDIJ:  cpu time      1.8411: real time      1.8463
    TRIAL :  cpu time      1.7454: real time      1.7506
    CORREC:  cpu time     12.5834: real time     12.6199
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time     16.7256: real time     16.7740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049603E-03  (-0.4745893E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2376873 magnetization       0.0178642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61894.10663974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14490205
  PAW double counting   =     84697.81939090   -92132.58446641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.95744108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10324988 eV

  energy without entropy =    -1006.10324988  energy(sigma->0) =    -1006.10324988


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




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


    POTLOK:  cpu time      0.4836: real time      0.4849
    SETDIJ:  cpu time      1.8537: real time      1.8588
    TRIAL :  cpu time      1.9270: real time      1.9328
    CORREC:  cpu time     12.5949: real time     12.6310
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     16.9972: real time     17.0462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2544731E-03  (-0.1922628E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2358100 magnetization       0.0180357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61895.17801869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21491974
  PAW double counting   =     84695.67578580   -92130.35741686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.03977875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10350435 eV

  energy without entropy =    -1006.10350435  energy(sigma->0) =    -1006.10350435


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




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


    POTLOK:  cpu time      0.4082: real time      0.4093
    SETDIJ:  cpu time      1.8805: real time      1.8857
    TRIAL :  cpu time      1.7527: real time      1.7579
    CORREC:  cpu time      3.1802: real time      3.1893
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3595: real time      7.3807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2598826E-03  (-0.8585619E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2314834 magnetization       0.0181699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61896.31403022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29012200
  PAW double counting   =     84692.95212363   -92127.49486192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.11812212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10376423 eV

  energy without entropy =    -1006.10376423  energy(sigma->0) =    -1006.10376423


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




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


    POTLOK:  cpu time      0.4062: real time      0.4075
    SETDIJ:  cpu time      1.8578: real time      1.8628
    TRIAL :  cpu time      1.7106: real time      1.7159
    CORREC:  cpu time      3.1992: real time      3.2082
    CHARGE:  cpu time      0.1483: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3235: real time      7.3446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9334844E-04  (-0.1647757E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2219064 magnetization       0.0183299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61896.84849675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32377188
  PAW double counting   =     84691.34685632   -92125.78917392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.71781951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10385758 eV

  energy without entropy =    -1006.10385758  energy(sigma->0) =    -1006.10385758


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




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


    POTLOK:  cpu time      0.4861: real time      0.4872
    SETDIJ:  cpu time      1.8841: real time      1.8893
    TRIAL :  cpu time      1.8558: real time      1.8614
    CORREC:  cpu time      3.1439: real time      3.1528
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.5076: real time      7.5291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606063E-03  (-0.2708568E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2202153 magnetization       0.0183576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61897.52178258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37357395
  PAW double counting   =     84688.07010149   -92122.16261107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.44430437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10401819 eV

  energy without entropy =    -1006.10401819  energy(sigma->0) =    -1006.10401819


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




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


    POTLOK:  cpu time      0.4069: real time      0.4079
    SETDIJ:  cpu time      1.8803: real time      1.8857
    TRIAL :  cpu time      1.7077: real time      1.7130
    CORREC:  cpu time      3.1292: real time      3.1381
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.2785: real time      7.2998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2955036E-04  (-0.8551747E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2199583 magnetization       0.0183695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61897.70356129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38573132
  PAW double counting   =     84687.45195245   -92121.48822239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.33095222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10404774 eV

  energy without entropy =    -1006.10404774  energy(sigma->0) =    -1006.10404774


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




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


    POTLOK:  cpu time      0.4078: real time      0.4091
    SETDIJ:  cpu time      1.8778: real time      1.8830
    TRIAL :  cpu time      1.7437: real time      1.7488
    CORREC:  cpu time      3.1861: real time      3.1954
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.3526: real time      7.3742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7248091E-05  (-0.1617293E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2191494 magnetization       0.0183638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61897.83073391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39285251
  PAW double counting   =     84687.30653792   -92121.33991086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.21380504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10405499 eV

  energy without entropy =    -1006.10405499  energy(sigma->0) =    -1006.10405499


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




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


    POTLOK:  cpu time      0.4066: real time      0.4078
    SETDIJ:  cpu time      1.8750: real time      1.8801
    TRIAL :  cpu time      1.6998: real time      1.7051
    CORREC:  cpu time      3.2888: real time      3.2981
    CHARGE:  cpu time      0.1507: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4219: real time      7.4438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622744E-04  (-0.2205461E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2174762 magnetization       0.0183316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.04273167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40561993
  PAW double counting   =     84687.02911806   -92121.01326351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06381842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10407121 eV

  energy without entropy =    -1006.10407121  energy(sigma->0) =    -1006.10407121


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




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


    POTLOK:  cpu time      0.4774: real time      0.4788
    SETDIJ:  cpu time      1.8538: real time      1.8587
    TRIAL :  cpu time      1.8412: real time      1.8460
    CORREC:  cpu time      3.2030: real time      3.2123
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5142: real time      7.5350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731799E-04  (-0.1179548E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2162370 magnetization       0.0183112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.23019749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41792223
  PAW double counting   =     84686.73253804   -92120.61167963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99367608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10408853 eV

  energy without entropy =    -1006.10408853  energy(sigma->0) =    -1006.10408853


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




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


    POTLOK:  cpu time      0.4076: real time      0.4087
    SETDIJ:  cpu time      1.8576: real time      1.8626
    TRIAL :  cpu time      1.6961: real time      1.7012
    CORREC:  cpu time      3.1285: real time      3.1374
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.2369: real time      7.2578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8711810E-05  (-0.7638467E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2149526 magnetization       0.0182968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.33694965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42407950
  PAW double counting   =     84686.70878359   -92120.53144197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94957311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10409724 eV

  energy without entropy =    -1006.10409724  energy(sigma->0) =    -1006.10409724


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




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


    POTLOK:  cpu time      0.4316: real time      0.4327
    SETDIJ:  cpu time      1.8688: real time      1.8740
    TRIAL :  cpu time      1.7720: real time      1.7809
    CORREC:  cpu time      3.1726: real time      3.1815
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.3916: real time      7.4162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6073635E-05  (-0.2817162E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2144638 magnetization       0.0182972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.40298777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42715708
  PAW double counting   =     84686.83079672   -92120.61217675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92789700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10410332 eV

  energy without entropy =    -1006.10410332  energy(sigma->0) =    -1006.10410332


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




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


    POTLOK:  cpu time      0.4301: real time      0.4314
    SETDIJ:  cpu time      1.8501: real time      1.8553
    TRIAL :  cpu time      1.7068: real time      1.7117
    CORREC:  cpu time      3.1448: real time      3.1539
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.2964: real time      7.3178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304630E-05  (-0.3500483E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2135276 magnetization       0.0183001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.36552718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42498054
  PAW double counting   =     84686.90822502   -92120.67488169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97790671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10410562 eV

  energy without entropy =    -1006.10410562  energy(sigma->0) =    -1006.10410562


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




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


    POTLOK:  cpu time      0.4294: real time      0.4305
    SETDIJ:  cpu time      1.8439: real time      1.8489
    TRIAL :  cpu time      1.8541: real time      1.8596
    CORREC:  cpu time      3.1760: real time      3.1850
    CHARGE:  cpu time      0.1363: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.4407: real time      7.4621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2778819E-05  (-0.2340476E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2132548 magnetization       0.0183046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.31287311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42154280
  PAW double counting   =     84687.09236240   -92120.83741063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.04873427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10410840 eV

  energy without entropy =    -1006.10410840  energy(sigma->0) =    -1006.10410840


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




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


    POTLOK:  cpu time      0.4100: real time      0.4112
    SETDIJ:  cpu time      1.8886: real time      1.8938
    TRIAL :  cpu time      1.6961: real time      1.7010
    CORREC:  cpu time      3.1690: real time      3.1780
    CHARGE:  cpu time      0.1707: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      7.3351: real time      7.3567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822802E-05  (-0.3776340E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2124276 magnetization       0.0183167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.31825175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42147110
  PAW double counting   =     84687.16575444   -92120.90915806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.04493034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10411022 eV

  energy without entropy =    -1006.10411022  energy(sigma->0) =    -1006.10411022


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




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


    POTLOK:  cpu time      0.4678: real time      0.4690
    SETDIJ:  cpu time      1.8561: real time      1.8613
    TRIAL :  cpu time      1.7433: real time      1.7486
    CORREC:  cpu time      3.1883: real time      3.1974
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4029: real time      7.4242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3965237E-05  (-0.2019062E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2122131 magnetization       0.0183210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.30806826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42041795
  PAW double counting   =     84687.31296267   -92121.03871980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.07171114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10411419 eV

  energy without entropy =    -1006.10411419  energy(sigma->0) =    -1006.10411419


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




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


    POTLOK:  cpu time      0.4261: real time      0.4273
    SETDIJ:  cpu time      1.8396: real time      1.8447
    TRIAL :  cpu time      1.7134: real time      1.7186
    CORREC:  cpu time      3.1614: real time      3.1706
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.2894: real time      7.3109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1701730E-05  (-0.2205146E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2118042 magnetization       0.0183330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.29870356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42002931
  PAW double counting   =     84687.31942333   -92121.03573347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.09013590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10411589 eV

  energy without entropy =    -1006.10411589  energy(sigma->0) =    -1006.10411589


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




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


    POTLOK:  cpu time      0.4296: real time      0.4309
    SETDIJ:  cpu time      1.8661: real time      1.8713
    TRIAL :  cpu time      1.8582: real time      1.8635
    CORREC:  cpu time      3.2438: real time      3.2533
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.5356: real time      7.5574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647903E-05  (-0.1457530E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2117037 magnetization       0.0183384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.28841523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41959118
  PAW double counting   =     84687.34197934   -92121.04269114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11558608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10411754 eV

  energy without entropy =    -1006.10411754  energy(sigma->0) =    -1006.10411754


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      1.8768: real time      1.8817
    TRIAL :  cpu time      1.7056: real time      1.7098
    CORREC:  cpu time      3.1507: real time      3.1597
    CHARGE:  cpu time      0.1486: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.2924: real time      7.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186723E-05  (-0.2197307E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2114203 magnetization       0.0183518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.29742120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41996074
  PAW double counting   =     84687.36106689   -92121.06126949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10746007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10411873 eV

  energy without entropy =    -1006.10411873  energy(sigma->0) =    -1006.10411873


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




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


    POTLOK:  cpu time      0.4296: real time      0.4309
    SETDIJ:  cpu time      1.8644: real time      1.8694
    TRIAL :  cpu time      1.7392: real time      1.7445
    CORREC:  cpu time      3.3000: real time      3.3096
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.4828: real time      7.5044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761291E-05  (-0.1712175E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2112256 magnetization       0.0183566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.31270670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42060971
  PAW double counting   =     84687.39742481   -92121.09293597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.09751674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10412049 eV

  energy without entropy =    -1006.10412049  energy(sigma->0) =    -1006.10412049


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




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


    POTLOK:  cpu time      0.4989: real time      0.5002
    SETDIJ:  cpu time      1.8788: real time      1.8839
    TRIAL :  cpu time      1.7628: real time      1.7681
    CORREC:  cpu time      3.1846: real time      3.1936
    CHARGE:  cpu time      0.1669: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.4930: real time      7.5146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514083E-05  (-0.2201703E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2108548 magnetization       0.0183621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.30626762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42041321
  PAW double counting   =     84687.39059893   -92121.07703450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11283642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10412200 eV

  energy without entropy =    -1006.10412200  energy(sigma->0) =    -1006.10412200


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




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


    POTLOK:  cpu time      0.4635: real time      0.4649
    SETDIJ:  cpu time      1.8672: real time      1.8724
    TRIAL :  cpu time      1.8713: real time      1.8766
    CORREC:  cpu time      3.2316: real time      3.2411
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.5717: real time      7.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057306E-05  (-0.1763072E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2107900 magnetization       0.0183630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.30349220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42045177
  PAW double counting   =     84687.38329033   -92121.05497202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13040633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10412406 eV

  energy without entropy =    -1006.10412406  energy(sigma->0) =    -1006.10412406


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




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


    POTLOK:  cpu time      0.4108: real time      0.4119
    SETDIJ:  cpu time      1.8888: real time      1.8939
    TRIAL :  cpu time      1.6936: real time      1.6989
    CORREC:  cpu time      3.1477: real time      3.1565
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.2880: real time      7.3089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1682143E-05  (-0.2709484E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2105518 magnetization       0.0183666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.31616927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42103508
  PAW double counting   =     84687.38901214   -92121.06149517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11751292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10412574 eV

  energy without entropy =    -1006.10412574  energy(sigma->0) =    -1006.10412574


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




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


    POTLOK:  cpu time      0.4322: real time      0.4337
    SETDIJ:  cpu time      1.8738: real time      1.8788
    TRIAL :  cpu time      1.7214: real time      1.7267
    CORREC:  cpu time      3.1730: real time      3.1820
    CHARGE:  cpu time      0.1618: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.3629: real time      7.3846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2769491E-05  (-0.7758862E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2096286 magnetization       0.0183820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.33845133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42216407
  PAW double counting   =     84687.38310046   -92121.05168570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10026042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10412851 eV

  energy without entropy =    -1006.10412851  energy(sigma->0) =    -1006.10412851


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




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


    POTLOK:  cpu time      0.4345: real time      0.4358
    SETDIJ:  cpu time      1.8698: real time      1.8750
    TRIAL :  cpu time      1.7127: real time      1.7177
    CORREC:  cpu time      3.2073: real time      3.2166
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.3924: real time      7.4137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8187257E-05  (-0.1227644E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2081209 magnetization       0.0184077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.36872517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42418568
  PAW double counting   =     84687.30389271   -92120.94144740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10304691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10413670 eV

  energy without entropy =    -1006.10413670  energy(sigma->0) =    -1006.10413670


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




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


    POTLOK:  cpu time      0.4884: real time      0.4897
    SETDIJ:  cpu time      1.9118: real time      1.9172
    TRIAL :  cpu time      1.9041: real time      1.9098
    CORREC:  cpu time      3.2183: real time      3.2274
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.6611: real time      7.6835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292034E-04  (-0.3002797E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2076312 magnetization       0.0184156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.40004862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42673322
  PAW double counting   =     84687.15371981   -92120.73543745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13012098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10414962 eV

  energy without entropy =    -1006.10414962  energy(sigma->0) =    -1006.10414962


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




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


    POTLOK:  cpu time      0.4111: real time      0.4120
    SETDIJ:  cpu time      1.8504: real time      1.8556
    TRIAL :  cpu time      1.6952: real time      1.7003
    CORREC:  cpu time      3.1240: real time      3.1322
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.2265: real time      7.2468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050088E-05  (-0.2518531E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2072428 magnetization       0.0184239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.41173904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42761695
  PAW double counting   =     84687.10407035   -92120.66804663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13705770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10415167 eV

  energy without entropy =    -1006.10415167  energy(sigma->0) =    -1006.10415167


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




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


    POTLOK:  cpu time      0.4701: real time      0.4714
    SETDIJ:  cpu time      1.8658: real time      1.8710
    TRIAL :  cpu time      1.7155: real time      1.7205
    CORREC:  cpu time      3.2241: real time      3.2334
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.4234: real time      7.4450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2613335E-05  (-0.1690234E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2068428 magnetization       0.0184332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.42694326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42854688
  PAW double counting   =     84687.06585852   -92120.61738623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13523458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10415428 eV

  energy without entropy =    -1006.10415428  energy(sigma->0) =    -1006.10415428


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




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


    POTLOK:  cpu time      0.5146: real time      0.5162
    SETDIJ:  cpu time      1.9129: real time      1.9182
    TRIAL :  cpu time      1.7838: real time      1.7890
    CORREC:  cpu time      3.1782: real time      3.1875
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.5562: real time      7.5784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139379E-05  (-0.1879001E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2063785 magnetization       0.0184451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.44375997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42953589
  PAW double counting   =     84687.02675985   -92120.56577870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13191789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10415642 eV

  energy without entropy =    -1006.10415642  energy(sigma->0) =    -1006.10415642


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




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


    POTLOK:  cpu time      0.4842: real time      0.4855
    SETDIJ:  cpu time      1.8637: real time      1.8689
    TRIAL :  cpu time      1.8064: real time      1.8119
    CORREC:  cpu time      2.7237: real time      2.7314
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.0156: real time      7.0360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800145E-05  ( 0.3575530E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2054872 magnetization       0.0184692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.45911911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43048456
  PAW double counting   =     84686.97934738   -92120.50257871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13329674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10415822 eV

  energy without entropy =    -1006.10415822  energy(sigma->0) =    -1006.10415822


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




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


    POTLOK:  cpu time      0.4047: real time      0.4058
    SETDIJ:  cpu time      1.8707: real time      1.8759
    TRIAL :  cpu time      1.6954: real time      1.7004
    CORREC:  cpu time      2.6437: real time      2.6509
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.7524: real time      6.7716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069950E-04  ( 0.2054076E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043742 magnetization       0.0184998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.48173774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43200515
  PAW double counting   =     84686.88602451   -92120.37661744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.14484779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10416892 eV

  energy without entropy =    -1006.10416892  energy(sigma->0) =    -1006.10416892


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




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


    POTLOK:  cpu time      0.4049: real time      0.4059
    SETDIJ:  cpu time      1.8837: real time      1.8890
    TRIAL :  cpu time      1.7656: real time      1.7710
    CORREC:  cpu time      3.1430: real time      3.1517
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.3348: real time      7.3559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202289E-04  (-0.3225437E-05)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043921 magnetization       0.0185000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.50838306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43385982
  PAW double counting   =     84686.77182007   -92120.22005686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.16242531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418094 eV

  energy without entropy =    -1006.10418094  energy(sigma->0) =    -1006.10418094


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




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


    POTLOK:  cpu time      0.4251: real time      0.4262
    SETDIJ:  cpu time      1.8834: real time      1.8886
    TRIAL :  cpu time      1.8066: real time      1.8122
    CORREC:  cpu time      3.1470: real time      3.1558
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.4251: real time      7.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3198715E-05  (-0.8186647E-06)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2044050 magnetization       0.0185007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.51313029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43408612
  PAW double counting   =     84686.77912139   -92120.22833415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.15693162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418414 eV

  energy without entropy =    -1006.10418414  energy(sigma->0) =    -1006.10418414


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




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


    POTLOK:  cpu time      0.4758: real time      0.4772
    SETDIJ:  cpu time      1.8772: real time      1.8824
    TRIAL :  cpu time      1.8302: real time      1.8357
    CORREC:  cpu time      3.2345: real time      3.2436
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.5552: real time      7.5770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7499038E-06  (-0.3267203E-06)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2044101 magnetization       0.0185019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.51749312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43430569
  PAW double counting   =     84686.78724778   -92120.23683294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.15241670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418489 eV

  energy without entropy =    -1006.10418489  energy(sigma->0) =    -1006.10418489


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      1.8755: real time      1.8806
    TRIAL :  cpu time      1.7016: real time      1.7068
    CORREC:  cpu time      3.1340: real time      3.1432
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2582: real time      7.2794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2540764E-06  (-0.2968157E-06)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2044085 magnetization       0.0185028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.52090831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43448885
  PAW double counting   =     84686.79538424   -92120.24463790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.14951642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418515 eV

  energy without entropy =    -1006.10418515  energy(sigma->0) =    -1006.10418515


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      1.8834: real time      1.8887
    TRIAL :  cpu time      1.7665: real time      1.7716
    CORREC:  cpu time      3.2141: real time      3.2234
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4130: real time      7.4345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2844172E-06  (-0.1828032E-06)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2044054 magnetization       0.0185031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.52287716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43460187
  PAW double counting   =     84686.80110843   -92120.24972579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.14829717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418543 eV

  energy without entropy =    -1006.10418543  energy(sigma->0) =    -1006.10418543


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




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


    POTLOK:  cpu time      0.4666: real time      0.4679
    SETDIJ:  cpu time      1.8794: real time      1.8846
    TRIAL :  cpu time      1.7771: real time      1.7823
    CORREC:  cpu time      3.1311: real time      3.1401
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3922: real time      7.4138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1510052E-06  (-0.1345265E-06)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2044017 magnetization       0.0185034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.52477565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43470436
  PAW double counting   =     84686.80533461   -92120.25352504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.14692826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418558 eV

  energy without entropy =    -1006.10418558  energy(sigma->0) =    -1006.10418558


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




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


    POTLOK:  cpu time      0.4395: real time      0.4412
    SETDIJ:  cpu time      2.1153: real time      2.1211
    TRIAL :  cpu time      1.9061: real time      1.9119
    CORREC:  cpu time      3.2683: real time      3.2775
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.8812: real time      7.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8752977E-07  (-0.1093898E-06)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043963 magnetization       0.0185035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.52625436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43478736
  PAW double counting   =     84686.80770960   -92120.25553979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.14589288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418567 eV

  energy without entropy =    -1006.10418567  energy(sigma->0) =    -1006.10418567


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




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


    POTLOK:  cpu time      0.4265: real time      0.4277
    SETDIJ:  cpu time      1.8689: real time      1.8742
    TRIAL :  cpu time      1.7016: real time      1.7067
    CORREC:  cpu time      3.1012: real time      3.1104
    EDDIAG:  cpu time      0.4706: real time      0.4721
    CHARGE:  cpu time      0.1355: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.7057: real time      7.7283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5491893E-07  (-0.8417140E-07)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043905 magnetization       0.0185036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.76651044
  Ewald energy   TEWEN  =     -7885.46234765
  -Hartree energ DENC   =    -61898.52754394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43486003
  PAW double counting   =     84686.80946163   -92120.25688833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.14507951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10418572 eV

  energy without entropy =    -1006.10418572  energy(sigma->0) =    -1006.10418572


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


  average scaling for gradient   0.4540


 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 -85.5666       2 -52.8111       3 -52.3026       4 -52.4922       5 -53.3419
       6 -52.1835       7 -52.3520       8 -53.3056       9 -53.0979      10-104.4783
      11-105.3441      12-105.2432      13-105.2063      14-104.6683      15-104.7629
      16-104.4828      17-105.2690      18-105.5245      19-105.8270      20-104.5726
      21-106.0485      22-105.0304      23-104.5961      24 -85.6726      25 -85.5624
      26 -85.1306      27 -85.0598      28 -85.3459      29 -85.3976      30 -85.6561
      31 -84.2414      32 -85.1174      33 -84.9196      34 -84.4253      35 -84.7658
      36 -85.4022      37 -85.3731      38-124.7717      39-125.7512      40-123.9516
      41-125.3292      42-124.3427      43-124.3647      44-125.1749      45-125.5603
      46-125.4331      47-124.1182      48-126.1015      49-125.1542      50-125.1553
      51-125.6077      52-125.3689      53-124.5556      54-124.8985      55-125.8877
      56-122.4598      57-125.7934      58-124.6145      59-126.8226      60-123.8304
      61-123.7269      62-126.5223      63-123.9138      64-125.1778      65-122.4456
      66-123.7540      67-124.6864      68-122.4570      69-126.6910      70-125.8963
      71-126.0376      72-125.2073      73-125.6361      74-124.5589      75-123.8735
      76-125.0285      77-126.2617      78-125.0981      79-125.2582      80-125.4996
      81-124.9804      82-125.0738      83-125.2204      84-123.7203      85-125.8658
      86-123.5629      87-125.8249      88-123.8887      89-124.4705      90-125.5915
      91-126.2751      92-124.5441      93-124.8071      94-125.5396      95-125.3276
      96-125.1377      97-125.4676      98-125.3517      99-125.4378     100-124.7560
     101-124.9844     102-125.0795     103-125.3979     104-124.9256     105-125.6456
     106-125.2540     107-125.0873     108-124.7753     109-125.3062
 
 
 
 E-fermi :   1.6122     XC(G=0):  -6.8972     alpha+bet : -6.3265

 Fermi energy:         1.6122446256

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2881      1.00000
      2    -139.2498      1.00000
      3    -139.0426      1.00000
      4    -138.7464      1.00000
      5    -138.4345      1.00000
      6    -138.2876      1.00000
      7    -138.2355      1.00000
      8    -138.1162      1.00000
      9    -112.8542      1.00000
     10    -106.8726      1.00000
     11    -106.6517      1.00000
     12    -106.3500      1.00000
     13    -106.1686      1.00000
     14    -106.0912      1.00000
     15    -106.0676      1.00000
     16    -106.0303      1.00000
     17    -105.8540      1.00000
     18    -105.5881      1.00000
     19    -105.4916      1.00000
     20    -105.4177      1.00000
     21    -105.3939      1.00000
     22    -105.3069      1.00000
     23    -105.3017      1.00000
     24     -93.5343      1.00000
     25     -93.5158      1.00000
     26     -93.5025      1.00000
     27     -93.4716      1.00000
     28     -93.4637      1.00000
     29     -93.4279      1.00000
     30     -93.2876      1.00000
     31     -93.2700      1.00000
     32     -93.2225      1.00000
     33     -92.9981      1.00000
     34     -92.9730      1.00000
     35     -92.9135      1.00000
     36     -92.6967      1.00000
     37     -92.6566      1.00000
     38     -92.6002      1.00000
     39     -92.5571      1.00000
     40     -92.5148      1.00000
     41     -92.4954      1.00000
     42     -92.4482      1.00000
     43     -92.4439      1.00000
     44     -92.3925      1.00000
     45     -92.3856      1.00000
     46     -92.3392      1.00000
     47     -92.2697      1.00000
     48     -68.7907      1.00000
     49     -68.7527      1.00000
     50     -68.7320      1.00000
     51     -66.6154      1.00000
     52     -66.5995      1.00000
     53     -66.5904      1.00000
     54     -66.3976      1.00000
     55     -66.3767      1.00000
     56     -66.3668      1.00000
     57     -66.1081      1.00000
     58     -66.0822      1.00000
     59     -66.0444      1.00000
     60     -65.9328      1.00000
     61     -65.8915      1.00000
     62     -65.8672      1.00000
     63     -65.8568      1.00000
     64     -65.8335      1.00000
     65     -65.8242      1.00000
     66     -65.7917      1.00000
     67     -65.7870      1.00000
     68     -65.7794      1.00000
     69     -65.7683      1.00000
     70     -65.7630      1.00000
     71     -65.7219      1.00000
     72     -65.6102      1.00000
     73     -65.5905      1.00000
     74     -65.5468      1.00000
     75     -65.3618      1.00000
     76     -65.3303      1.00000
     77     -65.2607      1.00000
     78     -65.2527      1.00000
     79     -65.2345      1.00000
     80     -65.2001      1.00000
     81     -65.1757      1.00000
     82     -65.1624      1.00000
     83     -65.1614      1.00000
     84     -65.1283      1.00000
     85     -65.0913      1.00000
     86     -65.0757      1.00000
     87     -65.0626      1.00000
     88     -65.0607      1.00000
     89     -65.0496      1.00000
     90     -65.0360      1.00000
     91     -64.9770      1.00000
     92     -64.9745      1.00000
     93     -25.4985      1.00000
     94     -25.3824      1.00000
     95     -25.1945      1.00000
     96     -24.7975      1.00000
     97     -24.5819      1.00000
     98     -24.5471      1.00000
     99     -24.4372      1.00000
    100     -24.4095      1.00000
    101     -24.3009      1.00000
    102     -24.2106      1.00000
    103     -24.1814      1.00000
    104     -24.0613      1.00000
    105     -23.7918      1.00000
    106     -23.5907      1.00000
    107     -23.2934      1.00000
    108     -22.9380      1.00000
    109     -22.9222      1.00000
    110     -22.7726      1.00000
    111     -22.7535      1.00000
    112     -22.6708      1.00000
    113     -22.6372      1.00000
    114     -22.5752      1.00000
    115     -22.4955      1.00000
    116     -22.4249      1.00000
    117     -22.4211      1.00000
    118     -22.3844      1.00000
    119     -22.3099      1.00000
    120     -22.2452      1.00000
    121     -22.1815      1.00000
    122     -22.1427      1.00000
    123     -22.1157      1.00000
    124     -22.1000      1.00000
    125     -22.0818      1.00000
    126     -22.0340      1.00000
    127     -22.0170      1.00000
    128     -21.9686      1.00000
    129     -21.9345      1.00000
    130     -21.9246      1.00000
    131     -21.9042      1.00000
    132     -21.8706      1.00000
    133     -21.8310      1.00000
    134     -21.8118      1.00000
    135     -21.7835      1.00000
    136     -21.7593      1.00000
    137     -21.7111      1.00000
    138     -21.7027      1.00000
    139     -21.6577      1.00000
    140     -21.6212      1.00000
    141     -21.5662      1.00000
    142     -21.5239      1.00000
    143     -21.4963      1.00000
    144     -21.3667      1.00000
    145     -21.3332      1.00000
    146     -21.2669      1.00000
    147     -21.1843      1.00000
    148     -21.1096      1.00000
    149     -21.0511      1.00000
    150     -20.7783      1.00000
    151     -20.7530      1.00000
    152     -20.6536      1.00000
    153     -20.4985      1.00000
    154     -20.4703      1.00000
    155     -20.4464      1.00000
    156     -20.3513      1.00000
    157     -20.2562      1.00000
    158     -20.1733      1.00000
    159     -20.0562      1.00000
    160     -20.0139      1.00000
    161     -19.9146      1.00000
    162     -18.5421      1.00000
    163     -18.5368      1.00000
    164     -18.5101      1.00000
    165     -13.9082      1.00000
    166     -13.4962      1.00000
    167     -13.3902      1.00000
    168     -12.7183      1.00000
    169     -12.6157      1.00000
    170     -12.3903      1.00000
    171     -12.3139      1.00000
    172     -11.7294      1.00000
    173     -11.6467      1.00000
    174     -11.5514      1.00000
    175     -11.4847      1.00000
    176     -11.3165      1.00000
    177     -11.1640      1.00000
    178     -10.9715      1.00000
    179     -10.7658      1.00000
    180     -10.6419      1.00000
    181     -10.4842      1.00000
    182     -10.4319      1.00000
    183     -10.1770      1.00000
    184     -10.1616      1.00000
    185     -10.0812      1.00000
    186     -10.0329      1.00000
    187      -9.9362      1.00000
    188      -9.8713      1.00000
    189      -9.8093      1.00000
    190      -9.7684      1.00000
    191      -9.6828      1.00000
    192      -9.6452      1.00000
    193      -9.5811      1.00000
    194      -9.4752      1.00000
    195      -9.4541      1.00000
    196      -9.3890      1.00000
    197      -9.3238      1.00000
    198      -9.2167      1.00000
    199      -9.1958      1.00000
    200      -9.1551      1.00000
    201      -9.0740      1.00000
    202      -9.0203      1.00000
    203      -8.9794      1.00000
    204      -8.9605      1.00000
    205      -8.8732      1.00000
    206      -8.7923      1.00000
    207      -8.7504      1.00000
    208      -8.7323      1.00000
    209      -8.6317      1.00000
    210      -8.6073      1.00000
    211      -8.5754      1.00000
    212      -8.5298      1.00000
    213      -8.4941      1.00000
    214      -8.4518      1.00000
    215      -8.3817      1.00000
    216      -8.3389      1.00000
    217      -8.2358      1.00000
    218      -8.1271      1.00000
    219      -7.9293      1.00000
    220      -7.7805      1.00000
    221      -7.7567      1.00000
    222      -7.6353      1.00000
    223      -7.6077      1.00000
    224      -7.4220      1.00000
    225      -7.3677      1.00000
    226      -7.3077      1.00000
    227      -7.2696      1.00000
    228      -7.1903      1.00000
    229      -7.0320      1.00000
    230      -6.9791      1.00000
    231      -6.9576      1.00000
    232      -6.8504      1.00000
    233      -6.8264      1.00000
    234      -6.7664      1.00000
    235      -6.7609      1.00000
    236      -6.7174      1.00000
    237      -6.6469      1.00000
    238      -6.6257      1.00000
    239      -6.5584      1.00000
    240      -6.5395      1.00000
    241      -6.5228      1.00000
    242      -6.5115      1.00000
    243      -6.4600      1.00000
    244      -6.4412      1.00000
    245      -6.4249      1.00000
    246      -6.3769      1.00000
    247      -6.3385      1.00000
    248      -6.3200      1.00000
    249      -6.3020      1.00000
    250      -6.2818      1.00000
    251      -6.2553      1.00000
    252      -6.2468      1.00000
    253      -6.2216      1.00000
    254      -6.1751      1.00000
    255      -6.1378      1.00000
    256      -6.1277      1.00000
    257      -6.0809      1.00000
    258      -6.0221      1.00000
    259      -5.9844      1.00000
    260      -5.9667      1.00000
    261      -5.9282      1.00000
    262      -5.8483      1.00000
    263      -5.7826      1.00000
    264      -5.7495      1.00000
    265      -5.7291      1.00000
    266      -5.7052      1.00000
    267      -5.7011      1.00000
    268      -5.6298      1.00000
    269      -5.5904      1.00000
    270      -5.5463      1.00000
    271      -5.5049      1.00000
    272      -5.4633      1.00000
    273      -5.4133      1.00000
    274      -5.3788      1.00000
    275      -5.3584      1.00000
    276      -5.3184      1.00000
    277      -5.2690      1.00000
    278      -5.2281      1.00000
    279      -5.2157      1.00000
    280      -5.1804      1.00000
    281      -5.1692      1.00000
    282      -5.1454      1.00000
    283      -5.1122      1.00000
    284      -5.0614      1.00000
    285      -5.0438      1.00000
    286      -5.0081      1.00000
    287      -4.9804      1.00000
    288      -4.9300      1.00000
    289      -4.9114      1.00000
    290      -4.8970      1.00000
    291      -4.8681      1.00000
    292      -4.8633      1.00000
    293      -4.8394      1.00000
    294      -4.8091      1.00000
    295      -4.7871      1.00000
    296      -4.7554      1.00000
    297      -4.7037      1.00000
    298      -4.6779      1.00000
    299      -4.6646      1.00000
    300      -4.6572      1.00000
    301      -4.6204      1.00000
    302      -4.6067      1.00000
    303      -4.5571      1.00000
    304      -4.5323      1.00000
    305      -4.5127      1.00000
    306      -4.4958      1.00000
    307      -4.4758      1.00000
    308      -4.4508      1.00000
    309      -4.4224      1.00000
    310      -4.3966      1.00000
    311      -4.3779      1.00000
    312      -4.3686      1.00000
    313      -4.3519      1.00000
    314      -4.3414      1.00000
    315      -4.2854      1.00000
    316      -4.2554      1.00000
    317      -4.2273      1.00000
    318      -4.2025      1.00000
    319      -4.1757      1.00000
    320      -4.1093      1.00000
    321      -4.0878      1.00000
    322      -4.0679      1.00000
    323      -4.0595      1.00000
    324      -4.0422      1.00000
    325      -4.0362      1.00000
    326      -4.0046      1.00000
    327      -3.9819      1.00000
    328      -3.9705      1.00000
    329      -3.9422      1.00000
    330      -3.9138      1.00000
    331      -3.9106      1.00000
    332      -3.8815      1.00000
    333      -3.8669      1.00000
    334      -3.8541      1.00000
    335      -3.8349      1.00000
    336      -3.8162      1.00000
    337      -3.7824      1.00000
    338      -3.7480      1.00000
    339      -3.7328      1.00000
    340      -3.6901      1.00000
    341      -3.6661      1.00000
    342      -3.6375      1.00000
    343      -3.6228      1.00000
    344      -3.6085      1.00000
    345      -3.5596      1.00000
    346      -3.5164      1.00000
    347      -3.5120      1.00000
    348      -3.4870      1.00000
    349      -3.4743      1.00000
    350      -3.4301      1.00000
    351      -3.4199      1.00000
    352      -3.3487      1.00000
    353      -3.3421      1.00000
    354      -3.3060      1.00000
    355      -3.2379      1.00000
    356      -3.2034      1.00000
    357      -3.1809      1.00000
    358      -3.1600      1.00000
    359      -3.1399      1.00000
    360      -3.1140      1.00000
    361      -3.0831      1.00000
    362      -3.0678      1.00000
    363      -3.0425      1.00000
    364      -3.0160      1.00000
    365      -3.0025      1.00000
    366      -2.9820      1.00000
    367      -2.9132      1.00000
    368      -2.8814      1.00000
    369      -2.8534      1.00000
    370      -2.8301      1.00000
    371      -2.7466      1.00000
    372      -2.6320      1.00000
    373      -2.6264      1.00000
    374      -2.5937      1.00000
    375      -2.2527      1.00000
    376      -2.2086      1.00000
    377      -2.2033      1.00000
    378      -2.0314      1.00000
    379      -2.0132      1.00000
    380      -1.9910      1.00000
    381       0.6241      1.00000
    382       0.6562      1.00000
    383       0.6655      1.00000
    384       0.6776      1.00000
    385       0.8350      1.00000
    386       2.6280      0.00000
    387       3.6972      0.00000
    388       4.3799      0.00000
    389       4.4936      0.00000
    390       4.8975      0.00000
    391       4.9637      0.00000
    392       5.0379      0.00000
    393       5.0703      0.00000
    394       5.2379      0.00000
    395       5.4415      0.00000
    396       5.5255      0.00000
    397       5.5856      0.00000
    398       5.7517      0.00000
    399       5.7819      0.00000
    400       5.8644      0.00000
    401       5.8991      0.00000
    402       5.9413      0.00000
    403       5.9839      0.00000
    404       6.0185      0.00000
    405       6.0403      0.00000
    406       6.0961      0.00000
    407       6.1950      0.00000
    408       6.3163      0.00000
    409       6.4329      0.00000
    410       6.4802      0.00000
    411       6.5499      0.00000
    412       6.6165      0.00000
    413       6.6697      0.00000
    414       6.7015      0.00000
    415       6.7274      0.00000
    416       6.7831      0.00000
    417       6.7969      0.00000
    418       6.8575      0.00000
    419       6.8881      0.00000
    420       6.9388      0.00000
    421       6.9498      0.00000
    422       6.9627      0.00000
    423       6.9975      0.00000
    424       7.0258      0.00000
    425       7.0630      0.00000
    426       7.0902      0.00000
    427       7.1196      0.00000
    428       7.1517      0.00000
    429       7.1596      0.00000
    430       7.1894      0.00000
    431       7.2060      0.00000
    432       7.2461      0.00000
    433       7.2621      0.00000
    434       7.2832      0.00000
    435       7.3417      0.00000
    436       7.3647      0.00000
    437       7.3722      0.00000
    438       7.4030      0.00000
    439       7.4151      0.00000
    440       7.4606      0.00000
    441       7.4917      0.00000
    442       7.5044      0.00000
    443       7.5262      0.00000
    444       7.5521      0.00000
    445       7.5926      0.00000
    446       7.6122      0.00000
    447       7.6339      0.00000
    448       7.6937      0.00000
    449       7.7067      0.00000
    450       7.7481      0.00000
    451       7.7682      0.00000
    452       7.7803      0.00000
    453       7.8194      0.00000
    454       7.8333      0.00000
    455       7.8914      0.00000
    456       7.9044      0.00000
    457       7.9518      0.00000
    458       7.9676      0.00000
    459       7.9940      0.00000
    460       8.0054      0.00000
    461       8.0389      0.00000
    462       8.0639      0.00000
    463       8.0726      0.00000
    464       8.1182      0.00000
    465       8.1428      0.00000
    466       8.1749      0.00000
    467       8.1768      0.00000
    468       8.2335      0.00000
    469       8.2384      0.00000
    470       8.2618      0.00000
    471       8.3233      0.00000
    472       8.3560      0.00000
    473       8.3781      0.00000
    474       8.4203      0.00000
    475       8.4339      0.00000
    476       8.4395      0.00000
    477       8.4946      0.00000
    478       8.5217      0.00000
    479       8.5407      0.00000
    480       8.5932      0.00000
    481       8.6437      0.00000
    482       8.6673      0.00000
    483       8.7006      0.00000
    484       8.7359      0.00000
    485       8.7395      0.00000
    486       8.7816      0.00000
    487       8.8034      0.00000
    488       8.8192      0.00000
    489       8.8757      0.00000
    490       8.8993      0.00000
    491       8.9543      0.00000
    492       8.9573      0.00000
    493       9.0207      0.00000
    494       9.0392      0.00000
    495       9.0709      0.00000
    496       9.1065      0.00000
    497       9.1155      0.00000
    498       9.1663      0.00000
    499       9.1955      0.00000
    500       9.2138      0.00000
    501       9.2389      0.00000
    502       9.2622      0.00000
    503       9.3009      0.00000
    504       9.3336      0.00000
    505       9.3510      0.00000
    506       9.4030      0.00000
    507       9.4340      0.00000
    508       9.4401      0.00000
    509       9.4543      0.00000
    510       9.5270      0.00000
    511       9.5571      0.00000
    512       9.5746      0.00000
    513       9.6129      0.00000
    514       9.6502      0.00000
    515       9.7083      0.00000
    516       9.7293      0.00000
    517       9.8124      0.00000
    518       9.8400      0.00000
    519       9.8471      0.00000
    520       9.8778      0.00000
 Fermi energy:         1.6122446256

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2880      1.00000
      2    -139.2497      1.00000
      3    -139.0426      1.00000
      4    -138.7464      1.00000
      5    -138.4342      1.00000
      6    -138.2873      1.00000
      7    -138.2368      1.00000
      8    -138.1162      1.00000
      9    -112.8657      1.00000
     10    -106.8726      1.00000
     11    -106.6517      1.00000
     12    -106.3500      1.00000
     13    -106.1686      1.00000
     14    -106.0913      1.00000
     15    -106.0676      1.00000
     16    -106.0303      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
-79.980  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.031
 15.817   3.761  -6.483   0.001  -0.006  -0.003   0.000  -0.005
-16.196  -6.483  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.481   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.018   0.002 -72.491  -0.003   0.002 -63.210
  0.023  -0.003   0.001   0.005  -0.003 -72.468   0.005  -0.000
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.031  -0.005  -0.012   0.002 -63.210  -0.000   0.002 -55.167
  0.020  -0.002   0.002   0.005  -0.000 -63.204   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.006  -0.008   5.441  -0.006
  0.015  -0.005   0.026  -0.006   8.910  -0.021  -0.006   5.276
  0.007  -0.005   0.013  -0.008  -0.021   9.053  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.044  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.047  -0.000   0.012
  0.006   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.012   0.001   0.003  -0.010   0.000
  0.003  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.069  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.031   0.000  -0.010
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.003  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.014   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.001   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.008
 -0.001  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.007  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.009  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.082
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.002  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.006
 -0.010   0.001  -0.001 -72.535   0.005   0.024 -63.252   0.004
  0.048  -0.013   0.017   0.005 -72.451   0.004   0.004 -63.181
  0.024  -0.004   0.005   0.024   0.004 -72.492   0.020   0.004
 -0.008   0.000  -0.002 -63.252   0.004   0.020 -55.211   0.004
  0.043  -0.012   0.006   0.004 -63.181   0.004   0.004 -55.152
  0.021  -0.003   0.004   0.020   0.004 -63.216   0.017   0.003
 -0.000   0.003  -0.011   9.034   0.002   0.013   5.397   0.002
  0.055   0.010  -0.046   0.002   9.083   0.001   0.002   5.431
  0.011  -0.003   0.008   0.013   0.001   9.058   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.006   0.017   0.000
  0.006  -0.001   0.004   0.048  -0.007   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.016   0.046   0.000   0.013
  0.023  -0.005   0.008   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.002
 -0.021   0.016  -0.057  -0.004  -0.058   0.005  -0.003  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.061   0.003   0.003   0.057
 -0.006  -0.008   0.005   0.002   0.015   0.027   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.001   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.001  -0.001   0.000  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.022  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.002
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.009   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.015  -0.201  -0.056
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.991   0.013   0.005  -0.011  -0.014  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.356   0.056  -0.014  -0.400  -0.059   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.022
  0.000   0.009   0.000   0.005   0.056   2.017  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.001  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.014  -0.005   0.037   0.015   0.005  -0.001  -0.000  -0.000  -0.046  -0.074   0.007   0.002
 -0.001   0.175  -0.002  -0.014  -0.400  -0.060   0.015   0.452   0.063  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.011  -0.000  -0.005  -0.059  -0.038   0.005   0.063   0.067  -0.000  -0.002  -0.002   0.001   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.001  -0.046   0.008   0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.074   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.201   0.000  -0.006  -0.105  -0.059   0.007   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.957  -0.006
 -0.000  -0.056   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.006   2.001
 -0.000  -0.016  -0.000   0.024  -0.013   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.034  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.014   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.863   0.001   0.019   0.317   0.035  -0.021  -0.345  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.002   0.009   0.000  -0.000  -0.000   0.000   0.004   0.043   0.007   0.004
  0.000   0.317  -0.001  -0.008  -0.113  -0.012   0.009   0.133   0.014  -0.000  -0.002  -0.000   0.009   0.010   0.107   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.021   0.000   0.002   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.345   0.001   0.009   0.133   0.014  -0.010  -0.156  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.002  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.043   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.107   0.001  -0.008  -0.117  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.004   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2432: real time      0.2437
    STRESS:  cpu time      2.5930: real time      2.6008
    FORCOR:  cpu time      0.3921: real time      0.3931
    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  1029.76651  1029.76651  1029.76651
  Ewald      48.86982  -921.59390 -7013.08557  -242.81852  -527.05185 -2443.44817
  Hartree 22985.10739 22079.53101 16833.89034  -244.04456  -495.47094 -2323.76774
  E(xc)   -4579.44573 -4579.88185 -4579.79490     0.47851     0.04896     0.26030
  Local  -38467.98577-36579.47767-25226.98876   477.69596  1021.77594  4769.91912
  n-local   431.14776   434.88301   418.63502    -4.74197    -0.83399    -4.36751
  augment  3758.45862  3755.77738  3753.45820     2.23739    -0.11530    -0.16305
  Kinetic 14794.56506 14781.30671 14784.77051    11.02439     1.64786     1.58955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48367     0.31120     0.65134    -0.16881     0.00069     0.02250
  in kB       0.34861     0.22430     0.46947    -0.12167     0.00049     0.01622
  external pressure =        0.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.87
      direct lattice vectors                 reciprocal lattice vectors
    13.893278856  0.034016148  0.091537604     0.071880436  0.041420611 -0.000698172
    -6.918580911 12.006200906 -0.009211220    -0.000201657  0.083173858 -0.000301273
     0.101342355  0.048450659 13.308163673    -0.000494555 -0.000227335  0.075146441

  length of vectors
    13.893622047 13.856973222 13.308637725     0.082963555  0.083174648  0.075148412


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.806E+03 0.404E+03 -.106E+04   0.807E+03 -.403E+03 0.106E+04   -.815E+00 -.546E+00 -.875E+01
   0.164E+02 -.167E+03 -.344E+03   -.590E+01 0.168E+03 0.344E+03   -.105E+02 -.899E+00 0.569E+00
   -.121E+03 -.388E+03 0.173E+02   0.125E+03 0.397E+03 -.159E+02   -.474E+01 -.894E+01 -.130E+01
   -.733E+02 0.998E+01 -.391E+03   0.668E+02 -.184E+02 0.395E+03   0.644E+01 0.848E+01 -.402E+01
   -.329E+03 0.313E+02 -.259E+03   0.319E+03 -.315E+02 0.256E+03   0.107E+02 0.583E-01 0.295E+01
   0.260E+03 -.220E+02 0.285E+03   -.269E+03 0.219E+02 -.287E+03   0.916E+01 0.957E-02 0.245E+01
   0.212E+03 -.951E+02 0.352E+03   -.221E+03 0.958E+02 -.353E+03   0.878E+01 -.601E+00 0.128E+01
   0.325E+03 0.239E+03 0.378E+03   -.320E+03 -.229E+03 -.373E+03   -.521E+01 -.101E+02 -.462E+01
   0.486E+02 0.250E+03 0.314E+03   -.443E+02 -.240E+03 -.313E+03   -.423E+01 -.964E+01 -.114E+01
   -.130E+03 -.200E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.588E+01 -.854E+01 -.159E+01
   0.295E+03 0.662E+02 -.258E+03   -.290E+03 -.665E+02 0.261E+03   -.436E+01 0.432E+00 -.293E+01
   -.297E+02 -.392E+03 0.276E+03   0.332E+02 0.388E+03 -.279E+03   -.346E+01 0.410E+01 0.302E+01
   0.273E+03 0.372E+02 -.142E+03   -.272E+03 -.434E+02 0.144E+03   -.121E+01 0.625E+01 -.238E+01
   0.838E+02 -.199E+03 0.158E+03   -.950E+02 0.200E+03 -.162E+03   0.112E+02 -.110E+01 0.408E+01
   -.170E+03 -.239E+03 0.247E+03   0.180E+03 0.234E+03 -.254E+03   -.958E+01 0.444E+01 0.656E+01
   0.152E+03 -.121E+03 0.262E+03   -.161E+03 0.126E+03 -.267E+03   0.960E+01 -.449E+01 0.514E+01
   0.183E+03 -.265E+02 0.305E+03   -.183E+03 0.310E+02 -.308E+03   0.172E+00 -.448E+01 0.264E+01
   0.179E+03 -.754E+02 -.132E+03   -.182E+03 0.703E+02 0.135E+03   0.373E+01 0.513E+01 -.363E+01
   -.133E+03 0.210E+03 -.173E+03   0.131E+03 -.206E+03 0.173E+03   0.102E+01 -.361E+01 0.138E+00
   0.126E+02 -.217E+03 -.281E+03   -.104E+02 0.227E+03 0.287E+03   -.208E+01 -.982E+01 -.590E+01
   0.870E+02 0.163E+03 0.140E+03   -.856E+02 -.164E+03 -.141E+03   -.138E+01 0.707E+00 0.362E+00
   -.178E+03 0.716E+02 0.626E+02   0.177E+03 -.669E+02 -.634E+02   0.948E+00 -.478E+01 0.777E+00
   -.799E+02 -.246E+03 -.163E+03   0.810E+02 0.256E+03 0.168E+03   -.107E+01 -.108E+02 -.531E+01
   0.119E+02 0.127E+03 0.103E+03   -.127E+02 -.121E+03 -.991E+02   0.842E+00 -.656E+01 -.368E+01
   -.103E+03 0.329E+01 -.905E+02   0.101E+03 0.115E+00 0.872E+02   0.180E+01 -.356E+01 0.346E+01
   -.192E+02 -.624E+02 0.548E+02   0.177E+02 0.639E+02 -.535E+02   0.151E+01 -.161E+01 -.139E+01
   -.540E+00 0.137E+03 0.104E+03   -.265E+01 -.136E+03 -.103E+03   0.331E+01 -.129E+01 -.120E+01
   -.395E+02 0.628E+02 0.667E+02   0.411E+02 -.575E+02 -.643E+02   -.165E+01 -.563E+01 -.262E+01
   -.665E+02 -.168E+02 -.142E+03   0.614E+02 0.197E+02 0.139E+03   0.529E+01 -.304E+01 0.308E+01
   -.132E+03 0.598E+02 -.799E+02   0.127E+03 -.558E+02 0.760E+02   0.545E+01 -.423E+01 0.415E+01
   0.101E+03 0.126E+01 0.831E+02   -.101E+03 -.171E+01 -.827E+02   -.143E+00 0.424E+00 -.493E+00
   -.143E+03 -.301E+02 0.684E+02   0.143E+03 0.268E+02 -.660E+02   0.107E-01 0.343E+01 -.254E+01
   0.105E+03 0.976E+02 -.106E+03   -.106E+03 -.996E+02 0.104E+03   0.565E+00 0.214E+01 0.223E+01
   0.489E+02 -.649E+02 -.103E+03   -.495E+02 0.656E+02 0.103E+03   0.659E+00 -.751E+00 0.239E+00
   0.355E+02 0.783E+02 -.701E+02   -.318E+02 -.776E+02 0.690E+02   -.382E+01 -.743E+00 0.126E+01
   -.143E+03 -.634E+02 0.110E+03   0.143E+03 0.578E+02 -.107E+03   -.220E+00 0.612E+01 -.274E+01
   0.143E+03 0.154E+03 0.332E+02   -.141E+03 -.157E+03 -.352E+02   -.238E+01 0.270E+01 0.207E+01
   -.121E+03 0.116E+03 -.305E+03   0.137E+03 -.985E+02 0.331E+03   -.166E+02 -.172E+02 -.263E+02
   0.849E+01 0.205E+03 -.386E+03   0.409E+00 -.201E+03 0.416E+03   -.890E+01 -.432E+01 -.307E+02
   0.145E+03 -.213E+03 -.346E+03   -.154E+03 0.228E+03 0.358E+03   0.952E+01 -.151E+02 -.123E+02
   -.123E+03 0.889E+01 0.326E+03   0.120E+03 0.181E+02 -.350E+03   0.330E+01 -.271E+02 0.245E+02
   0.246E+03 -.245E+03 0.365E+03   -.254E+03 0.264E+03 -.378E+03   0.824E+01 -.188E+02 0.130E+02
   0.682E+02 -.220E+03 -.275E+03   -.808E+02 0.237E+03 0.286E+03   0.127E+02 -.169E+02 -.116E+02
   -.167E+03 -.368E+02 0.275E+03   0.163E+03 0.632E+02 -.299E+03   0.367E+01 -.265E+02 0.237E+02
   -.895E+02 -.191E+03 -.208E+03   0.659E+02 0.207E+03 0.222E+03   0.236E+02 -.156E+02 -.138E+02
   0.139E+03 -.137E+03 0.167E+03   -.164E+03 0.128E+03 -.176E+03   0.253E+02 0.893E+01 0.833E+01
   0.126E+03 -.191E+03 0.339E+03   -.133E+03 0.210E+03 -.353E+03   0.732E+01 -.185E+02 0.133E+02
   0.218E+02 0.189E+03 -.301E+02   -.111E+02 -.180E+03 0.539E+02   -.107E+02 -.909E+01 -.239E+02
   -.134E+03 0.366E+02 0.327E+03   0.135E+03 -.148E+02 -.352E+03   -.682E+00 -.220E+02 0.251E+02
   0.648E+02 0.946E+02 -.339E+03   -.849E+02 -.796E+02 0.364E+03   0.202E+02 -.150E+02 -.255E+02
   -.149E+03 0.108E+03 0.336E+03   0.137E+03 -.110E+03 -.366E+03   0.126E+02 0.226E+01 0.298E+02
   -.198E+01 0.110E+03 -.292E+03   -.179E+02 -.939E+02 0.319E+03   0.199E+02 -.167E+02 -.266E+02
   0.965E+02 0.179E+03 0.303E+03   -.767E+02 -.184E+03 -.330E+03   -.198E+02 0.538E+01 0.267E+02
   0.173E+03 0.415E+02 -.285E+03   -.172E+03 -.634E+02 0.305E+03   -.836E+00 0.220E+02 -.202E+02
   -.187E+03 0.659E+02 0.360E+03   0.174E+03 -.684E+02 -.391E+03   0.133E+02 0.252E+01 0.303E+02
   -.212E+03 -.404E+03 0.773E+02   0.222E+03 0.424E+03 -.824E+02   -.974E+01 -.201E+02 0.510E+01
   0.608E+02 -.372E+03 0.295E+02   -.473E+02 0.390E+03 -.523E+02   -.136E+02 -.182E+02 0.230E+02
   0.361E+03 0.412E+02 -.100E+03   -.389E+03 -.221E+02 0.102E+03   0.275E+02 -.191E+02 -.144E+01
   -.183E+03 0.294E+03 0.244E+02   0.202E+03 -.327E+03 -.270E+02   -.194E+02 0.331E+02 0.258E+01
   -.815E+02 -.540E+03 0.133E+03   0.821E+02 0.564E+03 -.138E+03   -.735E+00 -.244E+02 0.459E+01
   0.462E+03 -.124E+03 -.697E+02   -.485E+03 0.137E+03 0.766E+02   0.228E+02 -.127E+02 -.686E+01
   -.185E+03 0.175E+03 -.634E+02   0.205E+03 -.208E+03 0.606E+02   -.200E+02 0.326E+02 0.276E+01
   0.442E+03 -.164E+03 -.392E+01   -.466E+03 0.175E+03 0.778E+01   0.236E+02 -.112E+02 -.388E+01
   -.189E+03 0.342E+03 -.299E+02   0.188E+03 -.376E+03 0.233E+02   0.739E+00 0.348E+02 0.663E+01
   0.190E+03 -.403E+03 0.332E+02   -.200E+03 0.423E+03 -.341E+02   0.101E+02 -.195E+02 0.827E+00
   -.388E+03 0.894E+02 -.227E+03   0.413E+03 -.952E+02 0.237E+03   -.252E+02 0.595E+01 -.103E+02
   0.270E+03 -.237E+03 0.101E+02   -.269E+03 0.269E+03 0.443E+00   -.165E+01 -.313E+02 -.106E+02
   0.201E+03 -.397E+03 -.404E+02   -.213E+03 0.417E+03 0.411E+02   0.118E+02 -.196E+02 -.750E+00
   -.323E+03 -.914E+02 -.792E+02   0.355E+03 0.993E+02 0.979E+02   -.320E+02 -.801E+01 -.187E+02
   -.411E+03 0.701E+02 -.191E+03   0.440E+03 -.564E+02 0.201E+03   -.291E+02 -.137E+02 -.936E+01
   0.227E+03 0.400E+03 0.268E+03   -.255E+03 -.416E+03 -.276E+03   0.283E+02 0.160E+02 0.877E+01
   0.185E+03 0.286E+03 0.905E+02   -.218E+03 -.297E+03 -.942E+02   0.324E+02 0.110E+02 0.375E+01
   0.832E+02 0.383E+03 0.159E+03   -.108E+03 -.404E+03 -.164E+03   0.250E+02 0.213E+02 0.494E+01
   -.505E+02 -.843E+02 -.359E+03   0.287E+02 0.875E+02 0.386E+03   0.219E+02 -.322E+01 -.268E+02
   -.997E+02 -.118E+03 -.513E+03   0.111E+03 0.122E+03 0.539E+03   -.112E+02 -.409E+01 -.264E+02
   0.209E+03 0.675E+02 -.355E+03   -.209E+03 -.910E+02 0.382E+03   -.146E+00 0.235E+02 -.267E+02
   0.201E+03 0.270E+03 0.329E+03   -.189E+03 -.289E+03 -.351E+03   -.127E+02 0.186E+02 0.217E+02
   -.158E+03 -.164E+03 0.329E+03   0.178E+03 0.153E+03 -.355E+03   -.207E+02 0.116E+02 0.265E+02
   0.246E+03 0.173E+03 -.230E+03   -.246E+03 -.198E+03 0.257E+03   0.591E+00 0.252E+02 -.276E+02
   0.383E+02 0.115E+03 0.251E+03   -.166E+02 -.125E+03 -.269E+03   -.217E+02 0.105E+02 0.189E+02
   0.120E+03 0.871E+01 -.320E+03   -.118E+03 -.303E+02 0.346E+03   -.235E+01 0.215E+02 -.265E+02
   -.115E+03 0.191E+02 0.268E+03   0.111E+03 0.454E+01 -.291E+03   0.467E+01 -.238E+02 0.227E+02
   -.149E+03 -.136E+03 0.351E+03   0.171E+03 0.122E+03 -.379E+03   -.211E+02 0.141E+02 0.283E+02
   -.213E+03 -.157E+03 -.369E+03   0.223E+03 0.156E+03 0.394E+03   -.956E+01 0.108E+01 -.245E+02
   0.156E+03 0.275E+03 0.312E+03   -.144E+03 -.292E+03 -.331E+03   -.113E+02 0.177E+02 0.192E+02
   0.128E+03 0.640E+02 0.507E+03   -.132E+03 -.733E+02 -.533E+03   0.393E+01 0.937E+01 0.258E+02
   -.162E+03 -.991E+02 -.398E+03   0.167E+03 0.799E+02 0.419E+03   -.516E+01 0.193E+02 -.210E+02
   0.138E+03 0.428E+02 0.508E+03   -.143E+03 -.498E+02 -.534E+03   0.549E+01 0.707E+01 0.262E+02
   0.476E+02 -.881E+02 0.350E+03   -.614E+02 0.728E+02 -.377E+03   0.138E+02 0.153E+02 0.274E+02
   -.103E+03 0.126E+03 -.259E+03   0.123E+03 -.111E+03 0.276E+03   -.198E+02 -.151E+02 -.164E+02
   -.333E+03 -.796E+01 -.303E+03   0.343E+03 -.109E+02 0.326E+03   -.997E+01 0.190E+02 -.229E+02
   0.329E+02 -.409E+02 0.558E+02   -.282E+02 0.323E+02 -.325E+02   -.478E+01 0.864E+01 -.234E+02
   0.278E+02 -.851E+01 0.165E+01   -.221E+02 -.300E+00 -.470E+01   -.573E+01 0.884E+01 0.300E+01
   0.185E+03 0.230E+03 0.401E+02   -.195E+03 -.239E+03 -.133E+02   0.996E+01 0.904E+01 -.269E+02
   -.201E+03 -.181E+03 -.757E+02   0.211E+03 0.187E+03 0.495E+02   -.102E+02 -.670E+01 0.263E+02
   0.176E+03 0.214E+03 0.105E+03   -.185E+03 -.218E+03 -.802E+02   0.886E+01 0.429E+01 -.252E+02
   0.140E+03 0.159E+03 0.512E+02   -.151E+03 -.168E+03 -.274E+02   0.117E+02 0.915E+01 -.239E+02
   -.259E+03 -.225E+02 0.404E+02   0.280E+03 0.248E+02 -.206E+02   -.213E+02 -.230E+01 -.199E+02
   -.259E+03 -.522E+02 -.255E+02   0.266E+03 0.567E+02 -.313E+01   -.769E+01 -.458E+01 0.287E+02
   0.342E+01 -.380E+02 0.742E+02   0.148E+01 0.275E+02 -.739E+02   -.490E+01 0.104E+02 -.336E+00
   0.138E+03 0.496E+02 -.680E+02   -.130E+03 -.506E+02 0.418E+02   -.767E+01 0.102E+01 0.263E+02
   -.141E+02 0.304E+03 -.180E+02   0.237E+02 -.319E+03 0.204E+02   -.956E+01 0.153E+02 -.234E+01
   0.209E+03 0.664E+02 0.190E+02   -.207E+03 -.668E+02 -.450E+02   -.235E+01 0.469E+00 0.262E+02
   0.104E+03 0.560E+01 -.552E+02   -.102E+03 -.626E+01 0.303E+02   -.232E+01 0.660E+00 0.250E+02
   -.149E+03 0.257E+03 -.663E+02   0.158E+03 -.280E+03 0.449E+02   -.884E+01 0.229E+02 0.214E+02
   -.228E+03 0.300E+03 0.138E+02   0.239E+03 -.317E+03 -.139E+02   -.113E+02 0.164E+02 0.176E+00
   -.123E+03 -.130E+03 0.281E+02   0.121E+03 0.126E+03 -.122E+01   0.137E+01 0.430E+01 -.270E+02
   -.504E+02 -.112E+03 -.108E+03   0.503E+02 0.115E+03 0.859E+02   0.116E+00 -.305E+01 0.225E+02
   -.139E+03 -.131E+03 0.906E+02   0.137E+03 0.127E+03 -.623E+02   0.147E+01 0.384E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.446E+01 0.198E+02 0.464E+01   -.256E-12 0.455E-12 0.838E-12   0.460E+01 -.196E+02 -.488E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98055      5.33268      8.81434         0.011956     -0.022017     -0.003615
     -1.50698     10.50096     10.46679         0.002895     -0.012871      0.003606
      5.38542      6.66533      6.01575         0.018112     -0.024252      0.091529
      1.72738      5.45313     10.39888        -0.062332      0.014787      0.036577
      8.54585      1.56217      6.11744        -0.036759     -0.108152     -0.109918
     -1.42517     10.72872      7.30056         0.025090     -0.043782      0.033796
      5.38431      6.61082      2.84517        -0.067892      0.027582     -0.100940
      1.49556      5.48441      7.27257        -0.008053     -0.035653     -0.077055
      8.51876      1.40995      3.00562         0.036366      0.087248     -0.048066
     -1.44846      2.69225      1.58370        -0.010729     -0.049323     -0.009709
     -1.42049      5.41977     10.51434         0.089513      0.061365     -0.056667
      3.00418      8.22914      7.16636         0.040828      0.023298     -0.052819
      5.40632      1.54443      6.22235         0.034448      0.058449      0.040937
     10.86682      0.19081     11.78187         0.008276      0.003759     -0.018230
     10.02344      4.17360      2.80657         0.038439      0.003369     -0.035625
     -2.94770      8.12358      7.14242         0.025062     -0.012197     -0.026205
      4.05565      3.92185      2.75651        -0.053312     -0.020321     -0.026688
      5.27445      9.40690      1.66064         0.000169      0.010877      0.134354
     -3.69082     11.92399      1.52054        -0.065602     -0.003988      0.019560
      1.48477     10.81052     10.64630         0.037601      0.029626     -0.013673
      8.50568      9.31611     11.83269        -0.021187     -0.000669      0.001917
      1.72919      2.76304     11.72910        -0.046168     -0.047346      0.000443
      8.42466      6.72941      6.21690         0.047956      0.050604      0.028535
     -1.51653      5.35465      7.28984         0.026300      0.039379     -0.026928
      8.45603      9.32160      1.62393         0.020046      0.010252      0.048860
     -3.77943     12.01424     11.68468        -0.055427      0.032584     -0.016930
      5.48258      1.20714      2.99945        -0.040070      0.022158      0.053609
      5.38034      9.44142     11.76947         0.010847     -0.044443     -0.139740
      3.13453      8.18268     10.39267         0.026162     -0.054492      0.000697
     10.10388      4.13527      6.06788        -0.011726     -0.033058      0.041716
     -1.29172      2.63774     11.67205         0.037399     -0.056886     -0.014183
      1.57097     10.90214      7.38426        -0.034844     -0.004737     -0.007712
     -3.04657      7.96162     10.38802         0.003821      0.054653     -0.029272
      1.57982      2.53528      1.65830         0.001688      0.028514      0.029001
     10.85272      0.12010      1.72637         0.009286      0.046119      0.003524
      8.37667      6.71586      2.95086        -0.039735      0.184723      0.090774
      3.78641      4.09286      5.99691        -0.022172     -0.081640     -0.019095
     11.66294      1.25597      2.31654         0.022564      0.049642      0.009621
     -2.24704      9.13886     11.03891         0.025675      0.037291      0.028332
      0.22132      5.84345     10.76457         0.017905     -0.020821     -0.015667
     -1.97264      6.65802      6.70725         0.003634     -0.031434      0.010460
      1.81314      6.98464      6.89050         0.001855      0.030619     -0.012829
      7.07012      2.01271      6.45890        -0.019856      0.003472      0.033899
      4.89715     10.76578     11.24427        -0.016250      0.023288     -0.009709
      7.01693      9.67941      1.92466        -0.030305      0.014772      0.007509
     -4.84730     10.92653     11.53351         0.018080      0.014464     -0.004347
      8.85722      2.89449      2.58567        -0.034350     -0.058516     -0.009274
      4.59999      5.27141      6.60275         0.023942      0.041103      0.005022
      5.04477      2.52322      2.36573        -0.002427     -0.013096     -0.005304
      2.26093      9.22789     11.03001        -0.021602      0.017351      0.017527
      0.16597     10.82065      6.75572        -0.040115      0.004248     -0.012753
      9.23906      5.18761      6.69905         0.012519     -0.025394      0.011723
      0.11665      2.57407     11.06863         0.039267      0.021201     -0.010139
      2.16843      1.17405      2.06334         0.031506     -0.040710      0.057741
      6.98517      6.66030      2.30982        -0.035606     -0.008096     -0.015778
     11.53138      4.06766      2.08776        -0.032518      0.035386      0.017489
     -2.58160     11.70819     10.75975         0.003852      0.003184      0.007241
     -1.93344      3.98100     11.31963        -0.052350     -0.002341      0.024335
     -2.31770      4.16810      6.59123        -0.012077     -0.017661     -0.005795
      4.46028      7.90466      6.34379        -0.042475      0.042168      0.008489
      4.87923      0.16105      7.06320        -0.028346     -0.024290      0.023866
      4.58659      8.26932     11.03926         0.008469      0.021347      0.020698
      4.74835      8.01193      2.46962         0.042222     -0.043730      0.007778
      4.73726      0.02951      2.38163         0.035969      0.005073      0.027057
     -4.52894      7.99178      6.60619        -0.032057     -0.034125     -0.008220
      2.37356      4.24211     11.18401         0.017815      0.039801      0.011072
      2.42900      3.65717      2.23936         0.019899      0.017866     -0.002303
      9.28778      0.09848     11.24317         0.002758     -0.010549     -0.002573
      8.94229      8.16171      2.58635        -0.015746     -0.050673      0.031066
      9.06860      0.29486      7.02853         0.016856      0.039059     -0.015262
      2.30304      4.36494      6.35694         0.021010     -0.016024     -0.010949
     -4.51124      8.16562     10.75518        -0.063527     -0.002532      0.013455
      9.36751      0.27200      2.18298        -0.057649      0.018673      0.004095
      0.17799      2.64741      2.21992         0.020383      0.003258      0.023027
     -0.14143     10.71034     11.20899        -0.039163     -0.006661      0.015505
     -2.53413      6.67706     11.00112         0.032040     -0.083670      0.056650
     -0.05767      5.05987      6.88208        -0.076907     -0.005681     -0.007428
      2.44171      9.84464      6.74430         0.038113     -0.081380     -0.034661
      4.25638      2.81800      6.65397         0.005289      0.020603     -0.014702
      6.82759      9.18647     11.40448         0.019314     -0.001456     -0.000869
      4.42102     10.79344      2.26164         0.034377     -0.097116      0.014829
      2.61463      1.34072     11.22963         0.009182     -0.032205     -0.018675
      9.27683      5.70688      2.31166         0.096548     -0.112901     -0.067006
      6.79416      6.64485      6.72960        -0.038660     -0.010956      0.006829
      6.97587      0.97892      2.65809         0.012365      0.009171     -0.037957
     -2.09053      9.49635      6.57228         0.003756      0.016681     -0.001321
      2.67448      6.77584     10.76761         0.010155      0.032822      0.000504
      4.72370      5.35527      2.14133         0.043279      0.074951     -0.000624
     11.76124      1.55263     11.16932        -0.015397     -0.003117     -0.018885
     -4.48693     10.40838      1.86157         0.004729      0.040976     -0.005538
      9.65081      2.72524      6.50941         0.074402      0.108772      0.011362
     -1.19834      2.47271     13.17744        -0.000620     -0.000213      0.045444
     -1.33976     10.40975      8.88789         0.002214     -0.005175     -0.044654
     -1.69731      5.18864      8.76983        -0.010333      0.003395      0.066699
      3.29876      8.34088      8.90772        -0.001488     -0.001053      0.009089
      5.27807      1.23729      4.49638         0.024197     -0.000463     -0.077266
      5.13949      9.26808     13.24978        -0.020648     -0.003478      0.021934
     -3.27203     12.04572     13.12131        -0.014654      0.031569     -0.018684
     10.22619      4.24690      4.58444        -0.014926     -0.006333     -0.005384
      5.49700      6.39761      4.43459         0.019042     -0.029729     -0.040027
     -2.83886      7.99217      8.90149         0.004266     -0.006252     -0.029515
      1.80387      5.15478      8.79936         0.014777     -0.010491      0.053263
      3.93083      4.03356      4.50535         0.000062      0.006582      0.049546
     10.89215      0.11092      0.21905         0.014268     -0.008756     -0.033036
      8.62133      8.81295      0.20287        -0.012050     -0.008437     -0.042845
      8.77198      1.14067      4.58014        -0.023035      0.029403      0.093303
      1.50563     10.77421      8.87486        -0.001056     -0.004470      0.027471
      1.58810      2.64094      0.14483        -0.010680     -0.051092     -0.032434
      8.35334      6.62489      4.44004        -0.007933     -0.020633     -0.027881
 -----------------------------------------------------------------------------------
    total drift:                                0.135286      0.166946     -0.246564


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10418572 eV

  energy  without entropy=    -1006.10418572  energy(sigma->0) =    -1006.10418572
 
 d Force =-0.5543847E-03[-0.730E-02, 0.619E-02]  d Energy =-0.3901955E-03-0.164E-03
 d Force = 0.2562518E+01[ 0.252E+01, 0.261E+01]  d Ewald  = 0.5626601E+01-0.306E+01


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


    POTLOK:  cpu time      2.3029: real time      2.3095


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


 stress matrix after NEB project (eV)
      0.48367     -0.16871      0.02250
     -0.16881      0.31120      0.00330
      0.02262      0.00069      0.65134
  FORCES: max atom, RMS     0.209622    0.066458
  FORCE total and by dimension    0.693842    0.184723
  Stress total and by dimension    0.901671    0.651341
 Steepest descent step on ions:
 trial-energy change:    0.000390  1 .order    0.000512   -0.006635    0.007659
  (g-gl).g = 0.663E-02      g.g   = 0.663E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.620E-02   g(Stress)= 0.439E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.47694  (harmonic =   0.46416) maximal distance =0.00194310
 next E    = -1006.106171   (d E  =  -0.00160)


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


    WAVPRE:  cpu time      0.0176: real time      0.0178
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43027.73 KBytes
  max/ min on nodes  :       1520.53        913.52

    ORTHCH:  cpu time      0.1624: real time      0.1628
    POTLOK:  cpu time      2.3060: real time      2.3127
    EDDIAG:  cpu time      0.5016: real time      0.5030
     LOOP+:  cpu time    804.2915: real time    806.6055


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




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


    TRIAL :  cpu time      2.6119: real time      2.6194
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6193: real time      2.6268

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.4970494E-02  (-0.7419032E-01)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043905 magnetization       0.0185036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61893.69419529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00148829
  PAW double counting   =     84686.81059265   -92120.25763896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.13639503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09921518 eV

  energy without entropy =    -1006.09921518  energy(sigma->0) =    -1006.09921518


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




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


    TRIAL :  cpu time      3.1711: real time      3.1802
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1723: real time      3.1814

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.7914967E-02  (-0.7914968E-02)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043905 magnetization       0.0185036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61893.69419529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00148829
  PAW double counting   =     84686.81059265   -92120.25763896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.14431000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10713014 eV

  energy without entropy =    -1006.10713014  energy(sigma->0) =    -1006.10713014


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




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


    TRIAL :  cpu time      3.2446: real time      3.2541
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2461: real time      3.2556

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.3123058E-03  (-0.3123047E-03)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043905 magnetization       0.0185036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61893.69419529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00148829
  PAW double counting   =     84686.81059265   -92120.25763896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.14462230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10744245 eV

  energy without entropy =    -1006.10744245  energy(sigma->0) =    -1006.10744245


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




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


    TRIAL :  cpu time      3.3921: real time      3.4020
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3933: real time      3.4033

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.3008114E-04  (-0.3008051E-04)
 number of electron     771.0000142 magnetization      -1.0000001
 augmentation part      164.2043905 magnetization       0.0185036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61893.69419529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00148829
  PAW double counting   =     84686.81059265   -92120.25763896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.14465239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10747253 eV

  energy without entropy =    -1006.10747253  energy(sigma->0) =    -1006.10747253


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




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


    TRIAL :  cpu time      3.0675: real time      3.0763
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      3.2056: real time      3.2149

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.4996124E-05  (-0.4996872E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1940111 magnetization       0.0187828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61893.69419529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00148829
  PAW double counting   =     84686.81059265   -92120.25763896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.14465738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10747753 eV

  energy without entropy =    -1006.10747753  energy(sigma->0) =    -1006.10747753


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




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


    POTLOK:  cpu time      0.4104: real time      0.4115
    SETDIJ:  cpu time      1.7930: real time      1.7981
    TRIAL :  cpu time      1.6958: real time      1.7010
    CORREC:  cpu time      3.0752: real time      3.0833
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.1245: real time      7.1444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2525238E-02  (-0.3123130E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1896236 magnetization       0.0189051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61907.07093770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75559752
  PAW double counting   =     84662.00850385   -92094.67974376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.29530536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10495229 eV

  energy without entropy =    -1006.10495229  energy(sigma->0) =    -1006.10495229


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




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


    POTLOK:  cpu time      0.4131: real time      0.4142
    SETDIJ:  cpu time      1.8863: real time      1.8915
    TRIAL :  cpu time      1.7601: real time      1.7655
    CORREC:  cpu time      3.2670: real time      3.2762
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4656: real time      7.4873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236397E-03  (-0.3767856E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1885349 magnetization       0.0190096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61905.98460888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70670528
  PAW double counting   =     84661.45542914   -92093.72987612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.72985851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10527593 eV

  energy without entropy =    -1006.10527593  energy(sigma->0) =    -1006.10527593


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




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


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.8793: real time      1.8846
    TRIAL :  cpu time      1.7164: real time      1.7216
    CORREC:  cpu time      3.2635: real time      3.2727
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.4383: real time      7.4599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4312841E-03  (-0.6844395E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1864599 magnetization       0.0188343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61903.55117259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54635005
  PAW double counting   =     84665.91753296   -92098.48950375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.70584704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10570721 eV

  energy without entropy =    -1006.10570721  energy(sigma->0) =    -1006.10570721


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




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


    POTLOK:  cpu time      0.4810: real time      0.4823
    SETDIJ:  cpu time      1.8633: real time      1.8685
    TRIAL :  cpu time      1.8383: real time      1.8439
    CORREC:  cpu time      3.1517: real time      3.1611
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4726: real time      7.4946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4766817E-04  (-0.1220724E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1777723 magnetization       0.0185702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61903.21388396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51770089
  PAW double counting   =     84667.41974329   -92100.08316148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.92308678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10575488 eV

  energy without entropy =    -1006.10575488  energy(sigma->0) =    -1006.10575488


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




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


    POTLOK:  cpu time      0.4122: real time      0.4132
    SETDIJ:  cpu time      1.8743: real time      1.8795
    TRIAL :  cpu time      1.6976: real time      1.7025
    CORREC:  cpu time      3.1346: real time      3.1438
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2650: real time      7.2859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058638E-03  (-0.9630867E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1778502 magnetization       0.0190548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.79562786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42954272
  PAW double counting   =     84669.85194911   -92102.34170588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.42695200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10586074 eV

  energy without entropy =    -1006.10586074  energy(sigma->0) =    -1006.10586074


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




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


    POTLOK:  cpu time      0.4269: real time      0.4281
    SETDIJ:  cpu time      1.8753: real time      1.8805
    TRIAL :  cpu time      1.7755: real time      1.7808
    CORREC:  cpu time      3.1575: real time      3.1653
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.3928: real time      7.4138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4976349E-04  (-0.9155738E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1790816 magnetization       0.0189070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.59523123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35381959
  PAW double counting   =     84671.95832441   -92104.63165181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.36810463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10591051 eV

  energy without entropy =    -1006.10591051  energy(sigma->0) =    -1006.10591051


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




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


    POTLOK:  cpu time      0.4173: real time      0.4183
    SETDIJ:  cpu time      1.8729: real time      1.8773
    TRIAL :  cpu time      1.7064: real time      1.7108
    CORREC:  cpu time      3.3876: real time      3.3975
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.5441: real time      7.5646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9595566E-04  (-0.2648807E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1808584 magnetization       0.0187087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.69651097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35890843
  PAW double counting   =     84671.92069396   -92104.64431613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.22171492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10600646 eV

  energy without entropy =    -1006.10600646  energy(sigma->0) =    -1006.10600646


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




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


    POTLOK:  cpu time      0.4859: real time      0.4872
    SETDIJ:  cpu time      1.8668: real time      1.8719
    TRIAL :  cpu time      1.9367: real time      1.9424
    CORREC:  cpu time      2.7067: real time      2.7143
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1349: real time      7.1553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3182150E-04  ( 0.1025131E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1845496 magnetization       0.0184715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.76074883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36376562
  PAW double counting   =     84671.69796209   -92104.45111114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.13283919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10603828 eV

  energy without entropy =    -1006.10603828  energy(sigma->0) =    -1006.10603828


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




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


    POTLOK:  cpu time      0.4105: real time      0.4116
    SETDIJ:  cpu time      1.8697: real time      1.8749
    TRIAL :  cpu time      1.7072: real time      1.7123
    CORREC:  cpu time      3.1445: real time      3.1535
    CHARGE:  cpu time      0.1518: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.2851: real time      7.3060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4900910E-04  (-0.1215621E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.2003333 magnetization       0.0182951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.89685773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37394630
  PAW double counting   =     84671.28336535   -92104.09492448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94854989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10608729 eV

  energy without entropy =    -1006.10608729  energy(sigma->0) =    -1006.10608729


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




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


    POTLOK:  cpu time      0.4679: real time      0.4692
    SETDIJ:  cpu time      1.8682: real time      1.8734
    TRIAL :  cpu time      1.7626: real time      1.7677
    CORREC:  cpu time      3.1596: real time      3.1688
    CHARGE:  cpu time      0.1745: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      7.4335: real time      7.4551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8111741E-04  (-0.1911916E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1987225 magnetization       0.0184243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.64892734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42409717
  PAW double counting   =     84669.94775949   -92103.03309488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97277378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10600618 eV

  energy without entropy =    -1006.10600618  energy(sigma->0) =    -1006.10600618


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




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


    POTLOK:  cpu time      0.4410: real time      0.4422
    SETDIJ:  cpu time      1.8698: real time      1.8749
    TRIAL :  cpu time      1.8190: real time      1.8245
    CORREC:  cpu time      3.4383: real time      3.4481
    CHARGE:  cpu time      0.1766: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      7.7459: real time      7.7680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805521E-03  (-0.2263332E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1974320 magnetization       0.0185215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.54257785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41853783
  PAW double counting   =     84670.06988682   -92103.09143878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.13752791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618673 eV

  energy without entropy =    -1006.10618673  energy(sigma->0) =    -1006.10618673


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




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


    POTLOK:  cpu time      0.4798: real time      0.4813
    SETDIJ:  cpu time      1.8494: real time      1.8546
    TRIAL :  cpu time      1.8215: real time      1.8271
    CORREC:  cpu time      3.1820: real time      3.1909
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4713: real time      7.4934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145873E-04  (-0.4156412E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1967627 magnetization       0.0185607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.48743714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41452581
  PAW double counting   =     84670.31462083   -92103.30800060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.21684025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619819 eV

  energy without entropy =    -1006.10619819  energy(sigma->0) =    -1006.10619819


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




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


    POTLOK:  cpu time      0.4119: real time      0.4131
    SETDIJ:  cpu time      1.8491: real time      1.8543
    TRIAL :  cpu time      1.7158: real time      1.7210
    CORREC:  cpu time      3.1293: real time      3.1382
    CHARGE:  cpu time      0.1742: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.2815: real time      7.3025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3375375E-05  (-0.2090966E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1963510 magnetization       0.0185768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.45374662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41188815
  PAW double counting   =     84670.48400598   -92103.46770238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.25757311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619481 eV

  energy without entropy =    -1006.10619481  energy(sigma->0) =    -1006.10619481


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4732
    SETDIJ:  cpu time      1.8494: real time      1.8545
    TRIAL :  cpu time      1.7781: real time      1.7832
    CORREC:  cpu time      3.1576: real time      3.1669
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.3988: real time      7.4205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2178960E-05  (-0.1627619E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1960173 magnetization       0.0185878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.42390664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40967784
  PAW double counting   =     84670.60676064   -92103.58580717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.28985047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619263 eV

  energy without entropy =    -1006.10619263  energy(sigma->0) =    -1006.10619263


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4305
    SETDIJ:  cpu time      1.8478: real time      1.8528
    TRIAL :  cpu time      1.7284: real time      1.7337
    CORREC:  cpu time      3.1902: real time      3.1992
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3414: real time      7.3627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1762412E-05  (-0.1355238E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1957429 magnetization       0.0185949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.39540198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40762600
  PAW double counting   =     84670.71237759   -92103.68784229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.31988336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619087 eV

  energy without entropy =    -1006.10619087  energy(sigma->0) =    -1006.10619087


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4541
    SETDIJ:  cpu time      1.8502: real time      1.8554
    TRIAL :  cpu time      1.9354: real time      1.9412
    CORREC:  cpu time      3.2009: real time      3.2099
    CHARGE:  cpu time      0.1368: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5774: real time      7.5997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1419961E-05  (-0.1153490E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1955142 magnetization       0.0185992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.36885898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40573662
  PAW double counting   =     84670.80573687   -92103.77859069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.34714642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618945 eV

  energy without entropy =    -1006.10618945  energy(sigma->0) =    -1006.10618945


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4119: real time      0.4129
    SETDIJ:  cpu time      1.8515: real time      1.8566
    TRIAL :  cpu time      1.7205: real time      1.7259
    CORREC:  cpu time      3.1350: real time      3.1439
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.2623: real time      7.2836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1141336E-05  (-0.9944204E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1953218 magnetization       0.0186013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.34428260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40399796
  PAW double counting   =     84670.88928875   -92103.86026359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.37186198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618831 eV

  energy without entropy =    -1006.10618831  energy(sigma->0) =    -1006.10618831


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4742
    SETDIJ:  cpu time      1.8506: real time      1.8554
    TRIAL :  cpu time      1.8528: real time      1.8576
    CORREC:  cpu time      3.1539: real time      3.1618
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.4766: real time      7.4962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9277428E-06  (-0.8679988E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1951580 magnetization       0.0186019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.32157588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40239776
  PAW double counting   =     84670.96459799   -92103.93423365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.39430676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618738 eV

  energy without entropy =    -1006.10618738  energy(sigma->0) =    -1006.10618738


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4737
    SETDIJ:  cpu time      1.9084: real time      1.9137
    TRIAL :  cpu time      1.7750: real time      1.7803
    CORREC:  cpu time      3.4933: real time      3.5032
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.8084: real time      7.8309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7539638E-06  (-0.7645467E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1950173 magnetization       0.0186015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.30055128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40092013
  PAW double counting   =     84671.03298434   -92104.00167367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.41479930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618663 eV

  energy without entropy =    -1006.10618663  energy(sigma->0) =    -1006.10618663


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      1.8857: real time      1.8909
    TRIAL :  cpu time      1.8778: real time      1.8831
    CORREC:  cpu time      3.2171: real time      3.2264
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.5760: real time      7.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6120536E-06  (-0.6787542E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1948955 magnetization       0.0186006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.28104476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39955226
  PAW double counting   =     84671.09538112   -92104.06341383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.43359396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618601 eV

  energy without entropy =    -1006.10618601  energy(sigma->0) =    -1006.10618601


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4117: real time      0.4129
    SETDIJ:  cpu time      1.8654: real time      1.8706
    TRIAL :  cpu time      1.7540: real time      1.7592
    CORREC:  cpu time      3.2653: real time      3.2746
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.4391: real time      7.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5001202E-06  (-0.6059599E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1947897 magnetization       0.0185993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.26291166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39828308
  PAW double counting   =     84671.15252605   -92104.12011675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.45089939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618551 eV

  energy without entropy =    -1006.10618551  energy(sigma->0) =    -1006.10618551


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4328: real time      0.4341
    SETDIJ:  cpu time      1.8779: real time      1.8832
    TRIAL :  cpu time      1.7574: real time      1.7624
    CORREC:  cpu time      3.2158: real time      3.2252
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.4258: real time      7.4477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4106114E-06  (-0.5456177E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1946970 magnetization       0.0185980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.24604270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39710444
  PAW double counting   =     84671.20496168   -92104.17227131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.46687036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618510 eV

  energy without entropy =    -1006.10618510  energy(sigma->0) =    -1006.10618510


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4377
    SETDIJ:  cpu time      1.8690: real time      1.8741
    TRIAL :  cpu time      1.7236: real time      1.7289
    CORREC:  cpu time      3.1851: real time      3.1942
    CHARGE:  cpu time      0.1460: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3614: real time      7.3828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3362366E-06  (-0.4946121E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1946157 magnetization       0.0185970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.23028502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39600520
  PAW double counting   =     84671.25330647   -92104.22045699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.48168759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618477 eV

  energy without entropy =    -1006.10618477  energy(sigma->0) =    -1006.10618477


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4506
    SETDIJ:  cpu time      1.8864: real time      1.8915
    TRIAL :  cpu time      1.8252: real time      1.8306
    CORREC:  cpu time      3.2223: real time      3.2318
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5213: real time      7.5431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2740562E-06  (-0.4475713E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1945449 magnetization       0.0185961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.21553463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39497747
  PAW double counting   =     84671.29804433   -92104.26513323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.49547158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618449 eV

  energy without entropy =    -1006.10618449  energy(sigma->0) =    -1006.10618449


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4105: real time      0.4116
    SETDIJ:  cpu time      1.8738: real time      1.8788
    TRIAL :  cpu time      1.7124: real time      1.7179
    CORREC:  cpu time      3.1483: real time      3.1572
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.2874: real time      7.3084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2315792E-06  (-0.4038475E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1944837 magnetization       0.0185956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.20182005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39402212
  PAW double counting   =     84671.33934166   -92104.30645746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.50820368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618426 eV

  energy without entropy =    -1006.10618426  energy(sigma->0) =    -1006.10618426


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4335
    SETDIJ:  cpu time      1.8823: real time      1.8875
    TRIAL :  cpu time      1.7516: real time      1.7569
    CORREC:  cpu time      3.2469: real time      3.2563
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.4689: real time      7.4907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2081360E-06  (-0.3675433E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1944304 magnetization       0.0185954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.18916679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39313976
  PAW double counting   =     84671.37741703   -92104.34464413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.51986309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618405 eV

  energy without entropy =    -1006.10618405  energy(sigma->0) =    -1006.10618405


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4709
    SETDIJ:  cpu time      1.8658: real time      1.8710
    TRIAL :  cpu time      1.7766: real time      1.7820
    CORREC:  cpu time      3.5204: real time      3.5303
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.8000: real time      7.8227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1948647E-06  (-0.3384620E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1943834 magnetization       0.0185956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.17741170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39231933
  PAW double counting   =     84671.41275892   -92104.38017574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.53060782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618386 eV

  energy without entropy =    -1006.10618386  energy(sigma->0) =    -1006.10618386


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4695
    SETDIJ:  cpu time      1.8804: real time      1.8857
    TRIAL :  cpu time      1.8546: real time      1.8602
    CORREC:  cpu time      3.2249: real time      3.2341
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5670: real time      7.5890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1848530E-06  (-0.3142108E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1943417 magnetization       0.0185959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.16637923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39154918
  PAW double counting   =     84671.44578560   -92104.41346294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.54060943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618367 eV

  energy without entropy =    -1006.10618367  energy(sigma->0) =    -1006.10618367


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4769: real time      0.4783
    SETDIJ:  cpu time      1.8607: real time      1.8659
    TRIAL :  cpu time      1.7011: real time      1.7061
    CORREC:  cpu time      3.1544: real time      3.1635
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.3451: real time      7.3661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1757289E-06  (-0.2938140E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1943048 magnetization       0.0185963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.15596466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39082226
  PAW double counting   =     84671.47676569   -92104.44476849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.54997146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618350 eV

  energy without entropy =    -1006.10618350  energy(sigma->0) =    -1006.10618350


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4319
    SETDIJ:  cpu time      1.8891: real time      1.8943
    TRIAL :  cpu time      1.9891: real time      1.9950
    CORREC:  cpu time      3.1935: real time      3.2025
    CHARGE:  cpu time      0.1606: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.6639: real time      7.6862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1669687E-06  (-0.2774454E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1942722 magnetization       0.0185967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.14606648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39013214
  PAW double counting   =     84671.50591378   -92104.47429785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.55879808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618333 eV

  energy without entropy =    -1006.10618333  energy(sigma->0) =    -1006.10618333


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4393
    SETDIJ:  cpu time      1.9168: real time      1.9222
    TRIAL :  cpu time      1.8403: real time      1.8459
    CORREC:  cpu time      3.2025: real time      3.2118
    CHARGE:  cpu time      0.1564: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.5548: real time      7.5774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1572480E-06  (-0.2640967E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1942434 magnetization       0.0185971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.13659276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38947227
  PAW double counting   =     84671.53351255   -92104.50233876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.56716964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618317 eV

  energy without entropy =    -1006.10618317  energy(sigma->0) =    -1006.10618317


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5006: real time      0.5018
    SETDIJ:  cpu time      1.8687: real time      1.8739
    TRIAL :  cpu time      1.9440: real time      1.9498
    CORREC:  cpu time      3.2278: real time      3.2370
    CHARGE:  cpu time      0.1373: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.6792: real time      7.7017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1467706E-06  (-0.2535258E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1942184 magnetization       0.0185975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.12746934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38883750
  PAW double counting   =     84671.55977540   -92104.52910670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.57515305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618303 eV

  energy without entropy =    -1006.10618303  energy(sigma->0) =    -1006.10618303


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4143
    SETDIJ:  cpu time      1.8768: real time      1.8821
    TRIAL :  cpu time      1.7539: real time      1.7589
    CORREC:  cpu time      3.1694: real time      3.1784
    CHARGE:  cpu time      0.1632: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.3772: real time      7.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1349981E-06  (-0.2455723E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941971 magnetization       0.0185979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.11862240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38822273
  PAW double counting   =     84671.58491000   -92104.55481611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.58281027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618289 eV

  energy without entropy =    -1006.10618289  energy(sigma->0) =    -1006.10618289


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8640: real time      1.8692
    TRIAL :  cpu time      1.8054: real time      1.8107
    CORREC:  cpu time      3.2436: real time      3.2527
    CHARGE:  cpu time      0.1406: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.4899: real time      7.5115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1216104E-06  (-0.2407128E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941795 magnetization       0.0185983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.10998101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38762301
  PAW double counting   =     84671.60911030   -92104.57967174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.59019649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618277 eV

  energy without entropy =    -1006.10618277  energy(sigma->0) =    -1006.10618277


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4630
    SETDIJ:  cpu time      1.8797: real time      1.8847
    TRIAL :  cpu time      1.7342: real time      1.7395
    CORREC:  cpu time      3.1725: real time      3.1815
    CHARGE:  cpu time      0.1511: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4006: real time      7.4219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1047738E-06  (-0.2383754E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941657 magnetization       0.0185987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.10144733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38703154
  PAW double counting   =     84671.63264228   -92104.60396147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.59738084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618267 eV

  energy without entropy =    -1006.10618267  energy(sigma->0) =    -1006.10618267


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4785: real time      0.4797
    SETDIJ:  cpu time      1.8770: real time      1.8822
    TRIAL :  cpu time      1.8996: real time      1.9049
    CORREC:  cpu time      3.2224: real time      3.2315
    CHARGE:  cpu time      0.1362: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.6148: real time      7.6361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8578354E-07  (-0.2383712E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941560 magnetization       0.0185991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.09294198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38644288
  PAW double counting   =     84671.65569492   -92104.62788959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.60442197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618258 eV

  energy without entropy =    -1006.10618258  energy(sigma->0) =    -1006.10618258


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4142
    SETDIJ:  cpu time      1.8746: real time      1.8796
    TRIAL :  cpu time      1.7059: real time      1.7111
    CORREC:  cpu time      3.1795: real time      3.1885
    CHARGE:  cpu time      0.1469: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.3208: real time      7.3424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6446498E-07  (-0.2409369E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941506 magnetization       0.0185995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.08438868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38585179
  PAW double counting   =     84671.67843686   -92104.65164235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.61137329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618252 eV

  energy without entropy =    -1006.10618252  energy(sigma->0) =    -1006.10618252


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8754: real time      1.8805
    TRIAL :  cpu time      1.7654: real time      1.7702
    CORREC:  cpu time      3.2562: real time      3.2655
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4933: real time      7.5139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4084723E-07  (-0.2468379E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941501 magnetization       0.0186000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.07569809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38525222
  PAW double counting   =     84671.70105125   -92104.67542656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.61829446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618247 eV

  energy without entropy =    -1006.10618247  energy(sigma->0) =    -1006.10618247


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4520
    SETDIJ:  cpu time      1.8673: real time      1.8725
    TRIAL :  cpu time      1.7311: real time      1.7364
    CORREC:  cpu time      3.2076: real time      3.2167
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.4254: real time      7.4467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1242734E-07  (-0.2566309E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941554 magnetization       0.0186004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.06675057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38463600
  PAW double counting   =     84671.72379467   -92104.69953646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.62525927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618246 eV

  energy without entropy =    -1006.10618246  energy(sigma->0) =    -1006.10618246


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4881
    SETDIJ:  cpu time      1.8678: real time      1.8731
    TRIAL :  cpu time      1.9062: real time      1.9119
    CORREC:  cpu time      3.2147: real time      3.2238
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.6130: real time      7.6355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2181332E-07  (-0.2715684E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941676 magnetization       0.0186009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.05740209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38399340
  PAW double counting   =     84671.74694365   -92104.72429482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.63235579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618248 eV

  energy without entropy =    -1006.10618248  energy(sigma->0) =    -1006.10618248


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4141: real time      0.4155
    SETDIJ:  cpu time      1.8720: real time      1.8770
    TRIAL :  cpu time      1.6977: real time      1.7030
    CORREC:  cpu time      3.1679: real time      3.1769
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2983: real time      7.3197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6440678E-07  (-0.2936596E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1941886 magnetization       0.0186015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.04746575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38331166
  PAW double counting   =     84671.77086462   -92104.75013785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.63968839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618255 eV

  energy without entropy =    -1006.10618255  energy(sigma->0) =    -1006.10618255


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4382
    SETDIJ:  cpu time      1.8665: real time      1.8717
    TRIAL :  cpu time      1.7646: real time      1.7701
    CORREC:  cpu time      3.1972: real time      3.2062
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.4323: real time      7.4541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193403E-06  (-0.3266395E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1942213 magnetization       0.0186021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.03665679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38257191
  PAW double counting   =     84671.79605203   -92104.77765963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.64742335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618267 eV

  energy without entropy =    -1006.10618267  energy(sigma->0) =    -1006.10618267


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4642
    SETDIJ:  cpu time      1.8919: real time      1.8971
    TRIAL :  cpu time      1.7879: real time      1.7931
    CORREC:  cpu time      3.4549: real time      3.4649
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.7586: real time      7.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944863E-06  (-0.3755847E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1942703 magnetization       0.0186027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.02455321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38174584
  PAW double counting   =     84671.82326158   -92104.80777626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.65579397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618286 eV

  energy without entropy =    -1006.10618286  energy(sigma->0) =    -1006.10618286


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4621
    SETDIJ:  cpu time      1.8682: real time      1.8733
    TRIAL :  cpu time      1.8152: real time      1.8206
    CORREC:  cpu time      3.2119: real time      3.2210
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4944: real time      7.5158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2992165E-06  (-0.4534714E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1943441 magnetization       0.0186032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61901.01052407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38079129
  PAW double counting   =     84671.85357011   -92104.84181090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.66514274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618316 eV

  energy without entropy =    -1006.10618316  energy(sigma->0) =    -1006.10618316


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4125: real time      0.4137
    SETDIJ:  cpu time      1.8753: real time      1.8802
    TRIAL :  cpu time      1.7041: real time      1.7093
    CORREC:  cpu time      3.1661: real time      3.1740
    CHARGE:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.3101: real time      7.3305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4591711E-06  (-0.5986190E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1944620 magnetization       0.0186032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.99339374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37963026
  PAW double counting   =     84671.88893829   -92104.88216679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.67612479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618362 eV

  energy without entropy =    -1006.10618362  energy(sigma->0) =    -1006.10618362


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4387
    SETDIJ:  cpu time      1.8407: real time      1.8458
    TRIAL :  cpu time      1.7624: real time      1.7677
    CORREC:  cpu time      3.1719: real time      3.1809
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7480994E-06  (-0.9189531E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1946763 magnetization       0.0186025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.97046651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37808250
  PAW double counting   =     84671.93404634   -92104.93455629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.69022357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618437 eV

  energy without entropy =    -1006.10618437  energy(sigma->0) =    -1006.10618437


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4454
    SETDIJ:  cpu time      1.8619: real time      1.8671
    TRIAL :  cpu time      1.7473: real time      1.7525
    CORREC:  cpu time      3.1817: real time      3.1909
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.3845: real time      7.4058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367836E-05  (-0.2083876E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1952458 magnetization       0.0185984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.93457599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37567083
  PAW double counting   =     84672.00100758   -92105.01383264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.71138867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618574 eV

  energy without entropy =    -1006.10618574  energy(sigma->0) =    -1006.10618574


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4634
    SETDIJ:  cpu time      1.8630: real time      1.8682
    TRIAL :  cpu time      1.8975: real time      1.9031
    CORREC:  cpu time      2.7663: real time      2.7737
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1270: real time      7.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487614E-05  ( 0.3963730E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1953832 magnetization       0.0185967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.85062559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37006028
  PAW double counting   =     84672.14877386   -92105.19244444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.75888649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618922 eV

  energy without entropy =    -1006.10618922  energy(sigma->0) =    -1006.10618922


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4184
    SETDIJ:  cpu time      1.8753: real time      1.8806
    TRIAL :  cpu time      1.7058: real time      1.7108
    CORREC:  cpu time     12.6593: real time     12.6960
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time     16.7964: real time     16.8449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8975912E-06  (-0.1930733E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1963293 magnetization       0.0185795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.83208018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36883752
  PAW double counting   =     84672.17832424   -92105.22895233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.76925253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619012 eV

  energy without entropy =    -1006.10619012  energy(sigma->0) =    -1006.10619012


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4127: real time      0.4140
    SETDIJ:  cpu time      1.8855: real time      1.8907
    TRIAL :  cpu time      1.7302: real time      1.7351
    CORREC:  cpu time      3.2841: real time      3.2937
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.4606: real time      7.4823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8907809E-06  (-0.4887621E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1963487 magnetization       0.0185809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.71405559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36101359
  PAW double counting   =     84672.36697456   -92105.46515944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.83189729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619101 eV

  energy without entropy =    -1006.10619101  energy(sigma->0) =    -1006.10619101


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4795: real time      0.4808
    SETDIJ:  cpu time      1.8790: real time      1.8842
    TRIAL :  cpu time      1.8892: real time      1.8947
    CORREC:  cpu time      2.6534: real time      2.6611
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0395: real time      7.0600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4923058E-05  ( 0.6209709E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1965579 magnetization       0.0185823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.71052440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36080277
  PAW double counting   =     84672.37005518   -92105.46895698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.83450567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619594 eV

  energy without entropy =    -1006.10619594  energy(sigma->0) =    -1006.10619594


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      1.8711: real time      1.8763
    TRIAL :  cpu time      1.7038: real time      1.7089
    CORREC:  cpu time     12.7541: real time     12.7907
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time     16.8777: real time     16.9261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540131E-05  (-0.5570429E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1983097 magnetization       0.0184516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.68068659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35895272
  PAW double counting   =     84672.40253569   -92105.51050472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.85342773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10619748 eV

  energy without entropy =    -1006.10619748  energy(sigma->0) =    -1006.10619748


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4141: real time      0.4153
    SETDIJ:  cpu time      1.8743: real time      1.8794
    TRIAL :  cpu time      1.8304: real time      1.8358
    CORREC:  cpu time      3.2709: real time      3.2804
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.5537: real time      7.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054259E-04  (-0.1922032E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1981868 magnetization       0.0185001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.56840007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35031576
  PAW double counting   =     84672.68249669   -92105.88665892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.86087355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10618693 eV

  energy without entropy =    -1006.10618693  energy(sigma->0) =    -1006.10618693


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4661
    SETDIJ:  cpu time      1.8698: real time      1.8750
    TRIAL :  cpu time      1.7048: real time      1.7098
    CORREC:  cpu time      3.1432: real time      3.1524
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.3247: real time      7.3463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1967818E-04  (-0.8361659E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1980716 magnetization       0.0185552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.53835977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34909515
  PAW double counting   =     84672.65273895   -92105.84398203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.90263206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10620661 eV

  energy without entropy =    -1006.10620661  energy(sigma->0) =    -1006.10620661


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4171
    SETDIJ:  cpu time      1.8998: real time      1.9050
    TRIAL :  cpu time      1.7574: real time      1.7627
    CORREC:  cpu time      3.1511: real time      3.1601
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3632: real time      7.3843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406588E-05  (-0.4884497E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1982057 magnetization       0.0185597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.49927355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34743067
  PAW double counting   =     84672.62103237   -92105.79846511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.95386556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10620802 eV

  energy without entropy =    -1006.10620802  energy(sigma->0) =    -1006.10620802


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4402
    SETDIJ:  cpu time      1.8823: real time      1.8873
    TRIAL :  cpu time      1.7285: real time      1.7338
    CORREC:  cpu time      3.2234: real time      3.2325
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4112: real time      7.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8211064E-06  (-0.6959556E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1982608 magnetization       0.0185484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.47277722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34593734
  PAW double counting   =     84672.63373409   -92105.81590425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.97413196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10620884 eV

  energy without entropy =    -1006.10620884  energy(sigma->0) =    -1006.10620884


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4287
    SETDIJ:  cpu time      1.8872: real time      1.8925
    TRIAL :  cpu time      1.8365: real time      1.8421
    CORREC:  cpu time      3.2797: real time      3.2889
    CHARGE:  cpu time      0.1471: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.5796: real time      7.6016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7151830E-06  (-0.4423575E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1985210 magnetization       0.0185063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.47602467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34599839
  PAW double counting   =     84672.64373931   -92105.83011328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96674247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10620955 eV

  energy without entropy =    -1006.10620955  energy(sigma->0) =    -1006.10620955


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4737: real time      0.4750
    SETDIJ:  cpu time      1.8762: real time      1.8812
    TRIAL :  cpu time      1.7015: real time      1.7064
    CORREC:  cpu time      3.1212: real time      3.1300
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3107: real time      7.3343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5173206E-06  (-0.4669957E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1984987 magnetization       0.0185199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.47786549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34562896
  PAW double counting   =     84672.68873477   -92105.89327820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94636327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621007 eV

  energy without entropy =    -1006.10621007  energy(sigma->0) =    -1006.10621007


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4132: real time      0.4145
    SETDIJ:  cpu time      1.8903: real time      1.8955
    TRIAL :  cpu time      1.6977: real time      1.7027
    CORREC:  cpu time      3.1580: real time      3.1674
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2980: real time      7.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6466144E-06  (-0.6043037E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1984796 magnetization       0.0185589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.46528550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34506111
  PAW double counting   =     84672.68211492   -92105.88345424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96158017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621072 eV

  energy without entropy =    -1006.10621072  energy(sigma->0) =    -1006.10621072


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4157
    SETDIJ:  cpu time      1.8780: real time      1.8831
    TRIAL :  cpu time      1.7186: real time      1.7238
    CORREC:  cpu time      3.1306: real time      3.1395
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2816: real time      7.3023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7388589E-06  (-0.7209549E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1985554 magnetization       0.0185401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.41475859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34263213
  PAW double counting   =     84672.67165806   -92105.86577925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.01689697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621146 eV

  energy without entropy =    -1006.10621146  energy(sigma->0) =    -1006.10621146


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4117: real time      0.4128
    SETDIJ:  cpu time      1.8802: real time      1.8854
    TRIAL :  cpu time      1.7800: real time      1.7855
    CORREC:  cpu time      3.3140: real time      3.3233
    CHARGE:  cpu time      0.1526: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.5394: real time      7.5615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6458140E-06  (-0.2564963E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1986482 magnetization       0.0185193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.42215444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34284550
  PAW double counting   =     84672.68816335   -92105.88881353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.00318614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621210 eV

  energy without entropy =    -1006.10621210  energy(sigma->0) =    -1006.10621210


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4647
    SETDIJ:  cpu time      1.8634: real time      1.8685
    TRIAL :  cpu time      1.7172: real time      1.7227
    CORREC:  cpu time      3.1681: real time      3.1771
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.3501: real time      7.3714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2070446E-06  (-0.2688026E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1987761 magnetization       0.0184980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.42709586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34289833
  PAW double counting   =     84672.70931024   -92105.91774330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.99051487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621231 eV

  energy without entropy =    -1006.10621231  energy(sigma->0) =    -1006.10621231


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4156: real time      0.4167
    SETDIJ:  cpu time      1.8861: real time      1.8914
    TRIAL :  cpu time      1.7021: real time      1.7071
    CORREC:  cpu time      3.1553: real time      3.1645
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.3135: real time      7.3346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2686575E-06  (-0.1826092E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1995748 magnetization       0.0183958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.41933468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34223282
  PAW double counting   =     84672.74174736   -92105.96010224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.98768900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621258 eV

  energy without entropy =    -1006.10621258  energy(sigma->0) =    -1006.10621258


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4249
    SETDIJ:  cpu time      1.8944: real time      1.8997
    TRIAL :  cpu time      1.7881: real time      1.7932
    CORREC:  cpu time      3.2074: real time      3.2168
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4518: real time      7.4737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7398630E-06  (-0.1643325E-05)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994813 magnetization       0.0184274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.29802374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33442476
  PAW double counting   =     84672.95753096   -92106.23340426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.04367420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621332 eV

  energy without entropy =    -1006.10621332  energy(sigma->0) =    -1006.10621332


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4128: real time      0.4139
    SETDIJ:  cpu time      1.8671: real time      1.8723
    TRIAL :  cpu time      1.7858: real time      1.7912
    CORREC:  cpu time      3.3003: real time      3.3098
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.5136: real time      7.5356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835899E-05  (-0.6347272E-06)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994096 magnetization       0.0184571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.27580314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33360180
  PAW double counting   =     84672.92749751   -92106.19248459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.07595988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621515 eV

  energy without entropy =    -1006.10621515  energy(sigma->0) =    -1006.10621515


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4836: real time      0.4850
    SETDIJ:  cpu time      1.8732: real time      1.8784
    TRIAL :  cpu time      1.7894: real time      1.7945
    CORREC:  cpu time      3.1412: real time      3.1505
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4261: real time      7.4478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7547787E-06  (-0.7424611E-07)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994258 magnetization       0.0184634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.25565912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33287535
  PAW double counting   =     84672.89821795   -92106.15349460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.10508865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621591 eV

  energy without entropy =    -1006.10621591  energy(sigma->0) =    -1006.10621591


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4134: real time      0.4146
    SETDIJ:  cpu time      1.8672: real time      1.8722
    TRIAL :  cpu time      1.7034: real time      1.7086
    CORREC:  cpu time      3.1532: real time      3.1620
    EDDIAG:  cpu time      0.4889: real time      0.4902
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.7724: real time      7.7950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3083551E-07  (-0.3931364E-07)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994554 magnetization       0.0184665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.43040293
  Ewald energy   TEWEN  =     -7882.53031137
  -Hartree energ DENC   =    -61900.25415850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33285188
  PAW double counting   =     84672.89283038   -92106.14764523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.10702763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10621594 eV

  energy without entropy =    -1006.10621594  energy(sigma->0) =    -1006.10621594


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


  average scaling for gradient   0.5343


 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 -85.5652       2 -52.8119       3 -52.3044       4 -52.4929       5 -53.3479
       6 -52.1844       7 -52.3455       8 -53.3156       9 -53.1001      10-104.4843
      11-105.3443      12-105.2388      13-105.2138      14-104.6713      15-104.7607
      16-104.4927      17-105.2774      18-105.5267      19-105.8298      20-104.5778
      21-106.0476      22-105.0343      23-104.6012      24 -85.6767      25 -85.5709
      26 -85.1301      27 -85.0559      28 -85.3448      29 -85.3982      30 -85.6486
      31 -84.2471      32 -85.1275      33 -84.9245      34 -84.4314      35 -84.7796
      36 -85.4034      37 -85.3767      38-124.7864      39-125.7507      40-123.9611
      41-125.3375      42-124.3398      43-124.3688      44-125.1734      45-125.5626
      46-125.4372      47-124.1244      48-126.1002      49-125.1533      50-125.1509
      51-125.6150      52-125.3635      53-124.5669      54-124.9005      55-125.8827
      56-122.4613      57-125.7919      58-124.6031      59-126.8214      60-123.8313
      61-123.7235      62-126.5289      63-123.9239      64-125.1711      65-122.4529
      66-123.7505      67-124.6955      68-122.4619      69-126.7050      70-125.8991
      71-126.0447      72-125.2034      73-125.6425      74-124.5580      75-123.8725
      76-125.0210      77-126.2659      78-125.1064      79-125.2695      80-125.5025
      81-124.9900      82-125.0784      83-125.2066      84-123.7199      85-125.8602
      86-123.5657      87-125.8280      88-123.8912      89-124.4769      90-125.6010
      91-126.2666      92-124.5500      93-124.8125      94-125.5487      95-125.3258
      96-125.1362      97-125.4456      98-125.3514      99-125.4307     100-124.7437
     101-124.9855     102-125.0716     103-125.4011     104-124.9331     105-125.6467
     106-125.2653     107-125.0922     108-124.7774     109-125.3064
 
 
 
 E-fermi :   1.6074     XC(G=0):  -6.8958     alpha+bet : -6.3244

 Fermi energy:         1.6073920313

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2940      1.00000
      2    -139.2603      1.00000
      3    -139.0444      1.00000
      4    -138.7472      1.00000
      5    -138.4350      1.00000
      6    -138.2805      1.00000
      7    -138.2376      1.00000
      8    -138.1169      1.00000
      9    -112.8529      1.00000
     10    -106.8716      1.00000
     11    -106.6545      1.00000
     12    -106.3521      1.00000
     13    -106.1689      1.00000
     14    -106.0997      1.00000
     15    -106.0633      1.00000
     16    -106.0378      1.00000
     17    -105.8578      1.00000
     18    -105.5858      1.00000
     19    -105.4946      1.00000
     20    -105.4227      1.00000
     21    -105.3991      1.00000
     22    -105.3168      1.00000
     23    -105.3078      1.00000
     24     -93.5408      1.00000
     25     -93.5216      1.00000
     26     -93.5134      1.00000
     27     -93.4824      1.00000
     28     -93.4697      1.00000
     29     -93.4386      1.00000
     30     -93.2895      1.00000
     31     -93.2719      1.00000
     32     -93.2242      1.00000
     33     -92.9989      1.00000
     34     -92.9738      1.00000
     35     -92.9143      1.00000
     36     -92.6973      1.00000
     37     -92.6573      1.00000
     38     -92.6005      1.00000
     39     -92.5501      1.00000
     40     -92.5168      1.00000
     41     -92.4885      1.00000
     42     -92.4461      1.00000
     43     -92.4412      1.00000
     44     -92.3948      1.00000
     45     -92.3864      1.00000
     46     -92.3398      1.00000
     47     -92.2705      1.00000
     48     -68.7894      1.00000
     49     -68.7515      1.00000
     50     -68.7306      1.00000
     51     -66.6144      1.00000
     52     -66.5984      1.00000
     53     -66.5895      1.00000
     54     -66.4003      1.00000
     55     -66.3795      1.00000
     56     -66.3696      1.00000
     57     -66.1102      1.00000
     58     -66.0843      1.00000
     59     -66.0465      1.00000
     60     -65.9327      1.00000
     61     -65.8919      1.00000
     62     -65.8678      1.00000
     63     -65.8654      1.00000
     64     -65.8326      1.00000
     65     -65.8293      1.00000
     66     -65.7993      1.00000
     67     -65.7878      1.00000
     68     -65.7824      1.00000
     69     -65.7703      1.00000
     70     -65.7639      1.00000
     71     -65.7293      1.00000
     72     -65.6141      1.00000
     73     -65.5941      1.00000
     74     -65.5508      1.00000
     75     -65.3595      1.00000
     76     -65.3280      1.00000
     77     -65.2637      1.00000
     78     -65.2506      1.00000
     79     -65.2376      1.00000
     80     -65.2050      1.00000
     81     -65.1809      1.00000
     82     -65.1664      1.00000
     83     -65.1654      1.00000
     84     -65.1334      1.00000
     85     -65.1013      1.00000
     86     -65.0808      1.00000
     87     -65.0679      1.00000
     88     -65.0667      1.00000
     89     -65.0557      1.00000
     90     -65.0459      1.00000
     91     -64.9843      1.00000
     92     -64.9830      1.00000
     93     -25.4993      1.00000
     94     -25.3890      1.00000
     95     -25.1960      1.00000
     96     -24.8030      1.00000
     97     -24.5824      1.00000
     98     -24.5466      1.00000
     99     -24.4344      1.00000
    100     -24.4090      1.00000
    101     -24.2922      1.00000
    102     -24.2069      1.00000
    103     -24.1834      1.00000
    104     -24.0569      1.00000
    105     -23.7903      1.00000
    106     -23.5897      1.00000
    107     -23.2915      1.00000
    108     -22.9411      1.00000
    109     -22.9242      1.00000
    110     -22.7739      1.00000
    111     -22.7553      1.00000
    112     -22.6696      1.00000
    113     -22.6360      1.00000
    114     -22.5771      1.00000
    115     -22.4931      1.00000
    116     -22.4273      1.00000
    117     -22.4198      1.00000
    118     -22.3843      1.00000
    119     -22.3128      1.00000
    120     -22.2436      1.00000
    121     -22.1860      1.00000
    122     -22.1459      1.00000
    123     -22.1125      1.00000
    124     -22.0966      1.00000
    125     -22.0826      1.00000
    126     -22.0308      1.00000
    127     -22.0231      1.00000
    128     -21.9608      1.00000
    129     -21.9281      1.00000
    130     -21.9156      1.00000
    131     -21.9042      1.00000
    132     -21.8736      1.00000
    133     -21.8323      1.00000
    134     -21.8124      1.00000
    135     -21.7766      1.00000
    136     -21.7557      1.00000
    137     -21.7117      1.00000
    138     -21.7028      1.00000
    139     -21.6535      1.00000
    140     -21.6111      1.00000
    141     -21.5729      1.00000
    142     -21.5257      1.00000
    143     -21.5040      1.00000
    144     -21.3664      1.00000
    145     -21.3372      1.00000
    146     -21.2684      1.00000
    147     -21.1755      1.00000
    148     -21.1165      1.00000
    149     -21.0562      1.00000
    150     -20.7761      1.00000
    151     -20.7553      1.00000
    152     -20.6585      1.00000
    153     -20.5074      1.00000
    154     -20.4722      1.00000
    155     -20.4444      1.00000
    156     -20.3506      1.00000
    157     -20.2544      1.00000
    158     -20.1823      1.00000
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    520       9.8744      0.00000
 Fermi energy:         1.6073920313

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2939      1.00000
      2    -139.2603      1.00000
      3    -139.0444      1.00000
      4    -138.7472      1.00000
      5    -138.4347      1.00000
      6    -138.2803      1.00000
      7    -138.2387      1.00000
      8    -138.1168      1.00000
      9    -112.8641      1.00000
     10    -106.8716      1.00000
     11    -106.6545      1.00000
     12    -106.3521      1.00000
     13    -106.1689      1.00000
     14    -106.0997      1.00000
     15    -106.0633      1.00000
     16    -106.0378      1.00000
     17    -105.8579      1.00000
     18    -105.5858      1.00000
     19    -105.4946      1.00000
     20    -105.4227      1.00000
     21    -105.3991      1.00000
     22    -105.3168      1.00000
     23    -105.3078      1.00000
     24     -93.5408      1.00000
     25     -93.5217      1.00000
     26     -93.5135      1.00000
     27     -93.4824      1.00000
     28     -93.4697      1.00000
     29     -93.4386      1.00000
     30     -93.2895      1.00000
     31     -93.2719      1.00000
     32     -93.2242      1.00000
     33     -92.9989      1.00000
     34     -92.9738      1.00000
     35     -92.9143      1.00000
     36     -92.6971      1.00000
     37     -92.6572      1.00000
     38     -92.6006      1.00000
     39     -92.5502      1.00000
     40     -92.5164      1.00000
     41     -92.4889      1.00000
     42     -92.4453      1.00000
     43     -92.4412      1.00000
     44     -92.3948      1.00000
     45     -92.3864      1.00000
     46     -92.3398      1.00000
     47     -92.2705      1.00000
     48     -68.8186      1.00000
     49     -68.7907      1.00000
     50     -68.7489      1.00000
     51     -66.6144      1.00000
     52     -66.5984      1.00000
     53     -66.5895      1.00000
     54     -66.4003      1.00000
     55     -66.3795      1.00000
     56     -66.3696      1.00000
     57     -66.1102      1.00000
     58     -66.0843      1.00000
     59     -66.0465      1.00000
     60     -65.9327      1.00000
     61     -65.8919      1.00000
     62     -65.8678      1.00000
     63     -65.8655      1.00000
     64     -65.8327      1.00000
     65     -65.8293      1.00000
     66     -65.7993      1.00000
     67     -65.7879      1.00000
     68     -65.7824      1.00000
     69     -65.7703      1.00000
     70     -65.7639      1.00000
     71     -65.7293      1.00000
     72     -65.6142      1.00000
     73     -65.5941      1.00000
     74     -65.5509      1.00000
     75     -65.3595      1.00000
     76     -65.3280      1.00000
     77     -65.2637      1.00000
     78     -65.2506      1.00000
     79     -65.2376      1.00000
     80     -65.2052      1.00000
     81     -65.1810      1.00000
     82     -65.1665      1.00000
     83     -65.1654      1.00000
     84     -65.1335      1.00000
     85     -65.1013      1.00000
     86     -65.0810      1.00000
     87     -65.0679      1.00000
     88     -65.0667      1.00000
     89     -65.0557      1.00000
     90     -65.0459      1.00000
     91     -64.9843      1.00000
     92     -64.9830      1.00000
     93     -25.4995      1.00000
     94     -25.3890      1.00000
     95     -25.1991      1.00000
     96     -24.8192      1.00000
     97     -24.5826      1.00000
     98     -24.5467      1.00000
     99     -24.4345      1.00000
    100     -24.4098      1.00000
    101     -24.2923      1.00000
    102     -24.2072      1.00000
    103     -24.1835      1.00000
    104     -24.0607      1.00000
    105     -23.7904      1.00000
    106     -23.5897      1.00000
    107     -23.2938      1.00000
    108     -22.9464      1.00000
    109     -22.9286      1.00000
    110     -22.7782      1.00000
    111     -22.7640      1.00000
    112     -22.6703      1.00000
    113     -22.6419      1.00000
    114     -22.5855      1.00000
    115     -22.4934      1.00000
    116     -22.4325      1.00000
    117     -22.4204      1.00000
    118     -22.3904      1.00000
    119     -22.3131      1.00000
    120     -22.2437      1.00000
    121     -22.1868      1.00000
    122     -22.1465      1.00000
    123     -22.1125      1.00000
    124     -22.0970      1.00000
    125     -22.0827      1.00000
    126     -22.0321      1.00000
    127     -22.0260      1.00000
    128     -21.9635      1.00000
    129     -21.9304      1.00000
    130     -21.9163      1.00000
    131     -21.9044      1.00000
    132     -21.8739      1.00000
    133     -21.8356      1.00000
    134     -21.8180      1.00000
    135     -21.7775      1.00000
    136     -21.7558      1.00000
    137     -21.7130      1.00000
    138     -21.7034      1.00000
    139     -21.6537      1.00000
    140     -21.6161      1.00000
    141     -21.5733      1.00000
    142     -21.5258      1.00000
    143     -21.5041      1.00000
    144     -21.3665      1.00000
    145     -21.3375      1.00000
    146     -21.2685      1.00000
    147     -21.1756      1.00000
    148     -21.1168      1.00000
    149     -21.0563      1.00000
    150     -20.7785      1.00000
    151     -20.7562      1.00000
    152     -20.6615      1.00000
    153     -20.5074      1.00000
    154     -20.4769      1.00000
    155     -20.4446      1.00000
    156     -20.3559      1.00000
    157     -20.2544      1.00000
    158     -20.1824      1.00000
    159     -20.0631      1.00000
    160     -20.0226      1.00000
    161     -19.9142      1.00000
    162     -18.5469      1.00000
    163     -18.5395      1.00000
    164     -18.5179      1.00000
    165     -13.9067      1.00000
    166     -13.5056      1.00000
    167     -13.3993      1.00000
    168     -12.7225      1.00000
    169     -12.6198      1.00000
    170     -12.3903      1.00000
    171     -12.3186      1.00000
    172     -11.7321      1.00000
    173     -11.6486      1.00000
    174     -11.5519      1.00000
    175     -11.4872      1.00000
    176     -11.3183      1.00000
    177     -11.1674      1.00000
    178     -10.9782      1.00000
    179     -10.7690      1.00000
    180     -10.6450      1.00000
    181     -10.4889      1.00000
    182     -10.4327      1.00000
    183     -10.1825      1.00000
    184     -10.1648      1.00000
    185     -10.0815      1.00000
    186     -10.0339      1.00000
    187      -9.9378      1.00000
    188      -9.8702      1.00000
    189      -9.8106      1.00000
    190      -9.7700      1.00000
    191      -9.6853      1.00000
    192      -9.6487      1.00000
    193      -9.5821      1.00000
    194      -9.4762      1.00000
    195      -9.4590      1.00000
    196      -9.3914      1.00000
    197      -9.3246      1.00000
    198      -9.2188      1.00000
    199      -9.1973      1.00000
    200      -9.1548      1.00000
    201      -9.0761      1.00000
    202      -9.0213      1.00000
    203      -8.9841      1.00000
    204      -8.9631      1.00000
    205      -8.8776      1.00000
    206      -8.7922      1.00000
    207      -8.7526      1.00000
    208      -8.7392      1.00000
    209      -8.6329      1.00000
    210      -8.6071      1.00000
    211      -8.5782      1.00000
    212      -8.5310      1.00000
    213      -8.4950      1.00000
    214      -8.4548      1.00000
    215      -8.3805      1.00000
    216      -8.3384      1.00000
    217      -8.2412      1.00000
    218      -8.1345      1.00000
    219      -7.9246      1.00000
    220      -7.7824      1.00000
    221      -7.7582      1.00000
    222      -7.6376      1.00000
    223      -7.6111      1.00000
    224      -7.4257      1.00000
    225      -7.3752      1.00000
    226      -7.3146      1.00000
    227      -7.2740      1.00000
    228      -7.1934      1.00000
    229      -7.0517      1.00000
    230      -6.9801      1.00000
    231      -6.9594      1.00000
    232      -6.8631      1.00000
    233      -6.8265      1.00000
    234      -6.7962      1.00000
    235      -6.7670      1.00000
    236      -6.7222      1.00000
    237      -6.6489      1.00000
    238      -6.6298      1.00000
    239      -6.5651      1.00000
    240      -6.5424      1.00000
    241      -6.5275      1.00000
    242      -6.5131      1.00000
    243      -6.4625      1.00000
    244      -6.4428      1.00000
    245      -6.4308      1.00000
    246      -6.3787      1.00000
    247      -6.3410      1.00000
    248      -6.3244      1.00000
    249      -6.3034      1.00000
    250      -6.2852      1.00000
    251      -6.2597      1.00000
    252      -6.2442      1.00000
    253      -6.2208      1.00000
    254      -6.1799      1.00000
    255      -6.1413      1.00000
    256      -6.1281      1.00000
    257      -6.0849      1.00000
    258      -6.0257      1.00000
    259      -5.9880      1.00000
    260      -5.9684      1.00000
    261      -5.9332      1.00000
    262      -5.8533      1.00000
    263      -5.7859      1.00000
    264      -5.7535      1.00000
    265      -5.7330      1.00000
    266      -5.7095      1.00000
    267      -5.7046      1.00000
    268      -5.6308      1.00000
    269      -5.5955      1.00000
    270      -5.5466      1.00000
    271      -5.5071      1.00000
    272      -5.4632      1.00000
    273      -5.4183      1.00000
    274      -5.3921      1.00000
    275      -5.3641      1.00000
    276      -5.3192      1.00000
    277      -5.2652      1.00000
    278      -5.2288      1.00000
    279      -5.2167      1.00000
    280      -5.1804      1.00000
    281      -5.1652      1.00000
    282      -5.1471      1.00000
    283      -5.1180      1.00000
    284      -5.0605      1.00000
    285      -5.0445      1.00000
    286      -5.0063      1.00000
    287      -4.9797      1.00000
    288      -4.9333      1.00000
    289      -4.9134      1.00000
    290      -4.8997      1.00000
    291      -4.8709      1.00000
    292      -4.8683      1.00000
    293      -4.8437      1.00000
    294      -4.8098      1.00000
    295      -4.7885      1.00000
    296      -4.7581      1.00000
    297      -4.7069      1.00000
    298      -4.6872      1.00000
    299      -4.6689      1.00000
    300      -4.6630      1.00000
    301      -4.6221      1.00000
    302      -4.6121      1.00000
    303      -4.5614      1.00000
    304      -4.5359      1.00000
    305      -4.5125      1.00000
    306      -4.4973      1.00000
    307      -4.4793      1.00000
    308      -4.4559      1.00000
    309      -4.4247      1.00000
    310      -4.4010      1.00000
    311      -4.3808      1.00000
    312      -4.3729      1.00000
    313      -4.3577      1.00000
    314      -4.3431      1.00000
    315      -4.2941      1.00000
    316      -4.2579      1.00000
    317      -4.2313      1.00000
    318      -4.2066      1.00000
    319      -4.1775      1.00000
    320      -4.1126      1.00000
    321      -4.0929      1.00000
    322      -4.0713      1.00000
    323      -4.0620      1.00000
    324      -4.0460      1.00000
    325      -4.0372      1.00000
    326      -4.0078      1.00000
    327      -3.9849      1.00000
    328      -3.9734      1.00000
    329      -3.9441      1.00000
    330      -3.9171      1.00000
    331      -3.9132      1.00000
    332      -3.8859      1.00000
    333      -3.8700      1.00000
    334      -3.8563      1.00000
    335      -3.8386      1.00000
    336      -3.8192      1.00000
    337      -3.7857      1.00000
    338      -3.7507      1.00000
    339      -3.7331      1.00000
    340      -3.6928      1.00000
    341      -3.6665      1.00000
    342      -3.6387      1.00000
    343      -3.6269      1.00000
    344      -3.6113      1.00000
    345      -3.5632      1.00000
    346      -3.5174      1.00000
    347      -3.5165      1.00000
    348      -3.4923      1.00000
    349      -3.4778      1.00000
    350      -3.4336      1.00000
    351      -3.4227      1.00000
    352      -3.3514      1.00000
    353      -3.3457      1.00000
    354      -3.3110      1.00000
    355      -3.2440      1.00000
    356      -3.2092      1.00000
    357      -3.1841      1.00000
    358      -3.1662      1.00000
    359      -3.1429      1.00000
    360      -3.1198      1.00000
    361      -3.0868      1.00000
    362      -3.0720      1.00000
    363      -3.0447      1.00000
    364      -3.0198      1.00000
    365      -3.0116      1.00000
    366      -2.9880      1.00000
    367      -2.9144      1.00000
    368      -2.8874      1.00000
    369      -2.8561      1.00000
    370      -2.8352      1.00000
    371      -2.7503      1.00000
    372      -2.6365      1.00000
    373      -2.6325      1.00000
    374      -2.5948      1.00000
    375      -2.2571      1.00000
    376      -2.2124      1.00000
    377      -2.2103      1.00000
    378      -2.0349      1.00000
    379      -2.0193      1.00000
    380      -1.9957      1.00000
    381       0.4454      1.00000
    382       0.4594      1.00000
    383       0.4879      1.00000
    384       0.4909      1.00000
    385       0.5619      1.00000
    386       1.2627      1.00000
    387       3.6213      0.00000
    388       4.3523      0.00000
    389       4.4456      0.00000
    390       4.6986      0.00000
    391       4.8385      0.00000
    392       5.0229      0.00000
    393       5.0483      0.00000
    394       5.2038      0.00000
    395       5.3413      0.00000
    396       5.4190      0.00000
    397       5.4782      0.00000
    398       5.6123      0.00000
    399       5.7211      0.00000
    400       5.7914      0.00000
    401       5.8870      0.00000
    402       5.9214      0.00000
    403       5.9665      0.00000
    404       6.0106      0.00000
    405       6.0239      0.00000
    406       6.0844      0.00000
    407       6.1642      0.00000
    408       6.2524      0.00000
    409       6.3357      0.00000
    410       6.3884      0.00000
    411       6.5151      0.00000
    412       6.5577      0.00000
    413       6.6129      0.00000
    414       6.6388      0.00000
    415       6.6888      0.00000
    416       6.7628      0.00000
    417       6.7743      0.00000
    418       6.8318      0.00000
    419       6.8770      0.00000
    420       6.9167      0.00000
    421       6.9298      0.00000
    422       6.9510      0.00000
    423       6.9675      0.00000
    424       7.0117      0.00000
    425       7.0493      0.00000
    426       7.0679      0.00000
    427       7.0916      0.00000
    428       7.1233      0.00000
    429       7.1385      0.00000
    430       7.1797      0.00000
    431       7.1915      0.00000
    432       7.2101      0.00000
    433       7.2545      0.00000
    434       7.2695      0.00000
    435       7.3203      0.00000
    436       7.3536      0.00000
    437       7.3637      0.00000
    438       7.3916      0.00000
    439       7.4025      0.00000
    440       7.4439      0.00000
    441       7.4718      0.00000
    442       7.4941      0.00000
    443       7.5072      0.00000
    444       7.5227      0.00000
    445       7.5603      0.00000
    446       7.5977      0.00000
    447       7.6249      0.00000
    448       7.6700      0.00000
    449       7.6955      0.00000
    450       7.7215      0.00000
    451       7.7548      0.00000
    452       7.7562      0.00000
    453       7.7995      0.00000
    454       7.8064      0.00000
    455       7.8686      0.00000
    456       7.8906      0.00000
    457       7.9180      0.00000
    458       7.9573      0.00000
    459       7.9796      0.00000
    460       7.9889      0.00000
    461       8.0271      0.00000
    462       8.0541      0.00000
    463       8.0569      0.00000
    464       8.0995      0.00000
    465       8.1227      0.00000
    466       8.1455      0.00000
    467       8.1638      0.00000
    468       8.2195      0.00000
    469       8.2278      0.00000
    470       8.2520      0.00000
    471       8.3134      0.00000
    472       8.3403      0.00000
    473       8.3643      0.00000
    474       8.4090      0.00000
    475       8.4187      0.00000
    476       8.4273      0.00000
    477       8.4694      0.00000
    478       8.5115      0.00000
    479       8.5247      0.00000
    480       8.5773      0.00000
    481       8.6321      0.00000
    482       8.6470      0.00000
    483       8.6867      0.00000
    484       8.7053      0.00000
    485       8.7272      0.00000
    486       8.7682      0.00000
    487       8.7922      0.00000
    488       8.8057      0.00000
    489       8.8602      0.00000
    490       8.8855      0.00000
    491       8.9211      0.00000
    492       8.9418      0.00000
    493       9.0034      0.00000
    494       9.0274      0.00000
    495       9.0543      0.00000
    496       9.0877      0.00000
    497       9.1035      0.00000
    498       9.1575      0.00000
    499       9.1799      0.00000
    500       9.2002      0.00000
    501       9.2216      0.00000
    502       9.2551      0.00000
    503       9.2924      0.00000
    504       9.3178      0.00000
    505       9.3255      0.00000
    506       9.3796      0.00000
    507       9.4187      0.00000
    508       9.4306      0.00000
    509       9.4449      0.00000
    510       9.5159      0.00000
    511       9.5357      0.00000
    512       9.5568      0.00000
    513       9.6028      0.00000
    514       9.6347      0.00000
    515       9.6974      0.00000
    516       9.7179      0.00000
    517       9.8000      0.00000
    518       9.8218      0.00000
    519       9.8239      0.00000
    520       9.8644      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
-79.980  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.031
 15.817   3.761  -6.483   0.001  -0.006  -0.003   0.000  -0.005
-16.196  -6.483  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.480   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.018   0.002 -72.490  -0.003   0.002 -63.209
  0.023  -0.003   0.001   0.005  -0.003 -72.467   0.005  -0.000
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.031  -0.005  -0.012   0.002 -63.209  -0.000   0.002 -55.166
  0.020  -0.002   0.002   0.005  -0.000 -63.203   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.006  -0.008   5.441  -0.006
  0.015  -0.005   0.026  -0.006   8.911  -0.021  -0.006   5.277
  0.007  -0.005   0.013  -0.008  -0.021   9.053  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.044  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.047  -0.000   0.012
  0.007   0.003  -0.005   0.007  -0.002   0.019   0.006  -0.002
  0.002  -0.002  -0.005  -0.012   0.001   0.003  -0.010   0.000
  0.003  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.069  -0.019  -0.083  -0.001  -0.031   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.031   0.000  -0.010
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.003  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.129  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.014   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.003   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.001   0.041  -0.002  -0.000   0.031
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.008
 -0.001  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.009  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.001   0.001  -0.082
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.001  -0.022
  0.003   0.002   0.001   0.002  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.831 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.831   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.006
 -0.010   0.001  -0.001 -72.534   0.005   0.024 -63.251   0.004
  0.048  -0.013   0.017   0.005 -72.450   0.004   0.004 -63.180
  0.024  -0.004   0.005   0.024   0.004 -72.491   0.020   0.004
 -0.008   0.000  -0.002 -63.251   0.004   0.020 -55.210   0.004
  0.043  -0.012   0.006   0.004 -63.180   0.004   0.004 -55.151
  0.021  -0.003   0.004   0.020   0.004 -63.215   0.017   0.003
 -0.001   0.003  -0.011   9.034   0.002   0.013   5.397   0.002
  0.055   0.010  -0.046   0.002   9.084   0.001   0.002   5.432
  0.011  -0.003   0.008   0.013   0.001   9.059   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.006   0.017   0.000
  0.006  -0.001   0.004   0.048  -0.007   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.016   0.046   0.000   0.013
  0.023  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.002
 -0.021   0.016  -0.056  -0.004  -0.058   0.005  -0.003  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.061   0.003   0.003   0.057
 -0.006  -0.008   0.005   0.002   0.015   0.027   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.001   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.000   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.001  -0.001   0.000  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.022  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.002
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.073  -0.001  -0.025  -0.164   0.009   0.027   0.175  -0.010  -0.001  -0.006   0.000  -0.021  -0.015  -0.201  -0.056
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.991   0.013   0.005  -0.011  -0.014  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.355   0.056  -0.014  -0.399  -0.059   0.000   0.011   0.001  -0.007  -0.033  -0.104  -0.022
  0.000   0.009   0.000   0.005   0.056   2.016  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.001  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.014  -0.005   0.037   0.015   0.005  -0.001  -0.000  -0.000  -0.046  -0.074   0.007   0.002
 -0.001   0.175  -0.002  -0.014  -0.399  -0.060   0.015   0.452   0.063  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.010  -0.000  -0.005  -0.059  -0.038   0.005   0.063   0.067  -0.000  -0.002  -0.002   0.001   0.004   0.064  -0.028
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.001  -0.046   0.008   0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.074   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.201   0.000  -0.006  -0.104  -0.059   0.007   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.957  -0.006
 -0.000  -0.056   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.028  -0.000  -0.001   0.002  -0.003  -0.001  -0.006   2.001
 -0.000  -0.016  -0.000   0.024  -0.013   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.034  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.010  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.002   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.014   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   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  -0.001  -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  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.863   0.001   0.019   0.316   0.035  -0.021  -0.345  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.210  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.002   0.009   0.000  -0.000  -0.000   0.000   0.004   0.043   0.007   0.004
  0.000   0.316  -0.001  -0.008  -0.112  -0.012   0.009   0.133   0.014  -0.000  -0.002  -0.000   0.009   0.010   0.107   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.021   0.000   0.002   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.345   0.001   0.009   0.133   0.014  -0.010  -0.156  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.002  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.043   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.210   0.002   0.007   0.107   0.001  -0.008  -0.117  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.004   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2540: real time      0.2546
    STRESS:  cpu time      2.5863: real time      2.5935
    FORCOR:  cpu time      0.4063: real time      0.4076
    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  1029.43040  1029.43040  1029.43040
  Ewald      50.03147  -917.22767 -7015.68142  -244.50438  -525.52602 -2446.19145
  Hartree 22985.06159 22081.49526 16833.69830  -245.88593  -494.29662 -2325.94852
  E(xc)   -4579.33846 -4579.77452 -4579.69460     0.47177     0.05020     0.25704
  Local  -38468.42706-36585.09449-25223.78011   481.33686  1019.06850  4774.85208
  n-local   430.98869   434.75811   418.40704    -4.65548    -0.83932    -4.33779
  augment  3758.29552  3755.59491  3753.29453     2.23603    -0.12149    -0.16985
  Kinetic 14794.04547 14780.78810 14784.13745    10.92600     1.65822     1.53669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08762    -0.02989    -0.18841    -0.07513    -0.00653    -0.00180
  in kB       0.06314    -0.02154    -0.13575    -0.05414    -0.00470    -0.00130
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.60
      direct lattice vectors                 reciprocal lattice vectors
    13.893994324  0.033977136  0.091637279     0.071876864  0.041418419 -0.000698576
    -6.918972032 12.006918324 -0.009217258    -0.000201398  0.083169031 -0.000301505
     0.101422856  0.048500890 13.311051758    -0.000494961 -0.000227546  0.075130144

  length of vectors
    13.894338059 13.857790105 13.311526503     0.082959369  0.083169821  0.075132119


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.806E+03 0.404E+03 -.106E+04   0.807E+03 -.403E+03 0.106E+04   -.831E+00 -.550E+00 -.875E+01
   0.164E+02 -.168E+03 -.343E+03   -.583E+01 0.168E+03 0.343E+03   -.105E+02 -.888E+00 0.499E+00
   -.121E+03 -.388E+03 0.183E+02   0.126E+03 0.397E+03 -.170E+02   -.476E+01 -.889E+01 -.133E+01
   -.735E+02 0.958E+01 -.391E+03   0.670E+02 -.181E+02 0.395E+03   0.643E+01 0.853E+01 -.400E+01
   -.330E+03 0.310E+02 -.259E+03   0.319E+03 -.311E+02 0.256E+03   0.107E+02 0.127E+00 0.302E+01
   0.260E+03 -.224E+02 0.285E+03   -.269E+03 0.224E+02 -.287E+03   0.917E+01 0.122E-02 0.243E+01
   0.212E+03 -.947E+02 0.351E+03   -.221E+03 0.953E+02 -.352E+03   0.878E+01 -.568E+00 0.128E+01
   0.325E+03 0.239E+03 0.377E+03   -.320E+03 -.229E+03 -.372E+03   -.525E+01 -.101E+02 -.463E+01
   0.484E+02 0.250E+03 0.313E+03   -.442E+02 -.240E+03 -.312E+03   -.419E+01 -.970E+01 -.103E+01
   -.131E+03 -.201E+03 -.179E+03   0.125E+03 0.209E+03 0.181E+03   0.591E+01 -.851E+01 -.157E+01
   0.295E+03 0.668E+02 -.258E+03   -.291E+03 -.672E+02 0.261E+03   -.440E+01 0.374E+00 -.286E+01
   -.296E+02 -.391E+03 0.276E+03   0.331E+02 0.387E+03 -.279E+03   -.352E+01 0.408E+01 0.309E+01
   0.273E+03 0.377E+02 -.142E+03   -.272E+03 -.439E+02 0.144E+03   -.125E+01 0.620E+01 -.242E+01
   0.838E+02 -.199E+03 0.158E+03   -.950E+02 0.200E+03 -.162E+03   0.112E+02 -.108E+01 0.412E+01
   -.170E+03 -.238E+03 0.247E+03   0.179E+03 0.234E+03 -.253E+03   -.963E+01 0.433E+01 0.658E+01
   0.151E+03 -.121E+03 0.262E+03   -.161E+03 0.126E+03 -.268E+03   0.956E+01 -.451E+01 0.518E+01
   0.182E+03 -.266E+02 0.305E+03   -.183E+03 0.311E+02 -.308E+03   0.212E+00 -.444E+01 0.267E+01
   0.178E+03 -.758E+02 -.131E+03   -.182E+03 0.707E+02 0.135E+03   0.373E+01 0.512E+01 -.373E+01
   -.133E+03 0.209E+03 -.173E+03   0.132E+03 -.206E+03 0.173E+03   0.107E+01 -.361E+01 0.135E+00
   0.131E+02 -.217E+03 -.281E+03   -.109E+02 0.227E+03 0.287E+03   -.214E+01 -.983E+01 -.591E+01
   0.865E+02 0.163E+03 0.140E+03   -.851E+02 -.164E+03 -.141E+03   -.136E+01 0.725E+00 0.366E+00
   -.178E+03 0.715E+02 0.628E+02   0.177E+03 -.668E+02 -.636E+02   0.988E+00 -.474E+01 0.787E+00
   -.794E+02 -.245E+03 -.163E+03   0.805E+02 0.256E+03 0.168E+03   -.112E+01 -.108E+02 -.534E+01
   0.122E+02 0.127E+03 0.102E+03   -.130E+02 -.121E+03 -.986E+02   0.800E+00 -.656E+01 -.361E+01
   -.103E+03 0.346E+01 -.904E+02   0.101E+03 -.390E-01 0.871E+02   0.181E+01 -.358E+01 0.346E+01
   -.192E+02 -.623E+02 0.547E+02   0.177E+02 0.639E+02 -.534E+02   0.154E+01 -.162E+01 -.139E+01
   -.803E+00 0.137E+03 0.104E+03   -.242E+01 -.136E+03 -.103E+03   0.336E+01 -.129E+01 -.126E+01
   -.396E+02 0.626E+02 0.667E+02   0.412E+02 -.573E+02 -.643E+02   -.164E+01 -.559E+01 -.259E+01
   -.666E+02 -.170E+02 -.142E+03   0.615E+02 0.198E+02 0.139E+03   0.530E+01 -.300E+01 0.310E+01
   -.132E+03 0.597E+02 -.796E+02   0.127E+03 -.557E+02 0.757E+02   0.549E+01 -.417E+01 0.412E+01
   0.101E+03 0.140E+01 0.830E+02   -.101E+03 -.180E+01 -.826E+02   -.115E+00 0.410E+00 -.471E+00
   -.143E+03 -.301E+02 0.685E+02   0.143E+03 0.269E+02 -.661E+02   0.482E-01 0.342E+01 -.257E+01
   0.105E+03 0.977E+02 -.106E+03   -.105E+03 -.997E+02 0.104E+03   0.569E+00 0.210E+01 0.225E+01
   0.486E+02 -.649E+02 -.103E+03   -.493E+02 0.656E+02 0.103E+03   0.699E+00 -.769E+00 0.221E+00
   0.354E+02 0.785E+02 -.702E+02   -.318E+02 -.777E+02 0.690E+02   -.381E+01 -.778E+00 0.130E+01
   -.143E+03 -.629E+02 0.110E+03   0.143E+03 0.573E+02 -.107E+03   -.178E+00 0.599E+01 -.282E+01
   0.143E+03 0.154E+03 0.330E+02   -.141E+03 -.157E+03 -.350E+02   -.236E+01 0.275E+01 0.211E+01
   -.121E+03 0.116E+03 -.305E+03   0.137E+03 -.991E+02 0.331E+03   -.166E+02 -.172E+02 -.263E+02
   0.870E+01 0.206E+03 -.386E+03   0.205E+00 -.201E+03 0.416E+03   -.893E+01 -.435E+01 -.308E+02
   0.145E+03 -.213E+03 -.346E+03   -.155E+03 0.228E+03 0.358E+03   0.956E+01 -.151E+02 -.124E+02
   -.123E+03 0.866E+01 0.326E+03   0.120E+03 0.183E+02 -.350E+03   0.323E+01 -.271E+02 0.246E+02
   0.246E+03 -.245E+03 0.364E+03   -.254E+03 0.263E+03 -.377E+03   0.821E+01 -.189E+02 0.130E+02
   0.677E+02 -.220E+03 -.275E+03   -.803E+02 0.237E+03 0.286E+03   0.126E+02 -.169E+02 -.116E+02
   -.167E+03 -.366E+02 0.275E+03   0.163E+03 0.630E+02 -.299E+03   0.369E+01 -.265E+02 0.236E+02
   -.896E+02 -.191E+03 -.208E+03   0.660E+02 0.206E+03 0.222E+03   0.237E+02 -.156E+02 -.137E+02
   0.139E+03 -.136E+03 0.167E+03   -.164E+03 0.128E+03 -.176E+03   0.253E+02 0.894E+01 0.834E+01
   0.126E+03 -.192E+03 0.339E+03   -.133E+03 0.211E+03 -.353E+03   0.737E+01 -.185E+02 0.133E+02
   0.218E+02 0.189E+03 -.302E+02   -.112E+02 -.180E+03 0.540E+02   -.107E+02 -.909E+01 -.240E+02
   -.134E+03 0.365E+02 0.327E+03   0.135E+03 -.146E+02 -.352E+03   -.677E+00 -.219E+02 0.251E+02
   0.648E+02 0.946E+02 -.339E+03   -.850E+02 -.796E+02 0.364E+03   0.202E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.336E+03   0.137E+03 -.110E+03 -.366E+03   0.126E+02 0.222E+01 0.298E+02
   -.166E+01 0.110E+03 -.292E+03   -.183E+02 -.937E+02 0.319E+03   0.200E+02 -.166E+02 -.266E+02
   0.972E+02 0.179E+03 0.303E+03   -.774E+02 -.184E+03 -.330E+03   -.198E+02 0.528E+01 0.268E+02
   0.173E+03 0.410E+02 -.284E+03   -.172E+03 -.629E+02 0.304E+03   -.795E+00 0.220E+02 -.202E+02
   -.187E+03 0.661E+02 0.360E+03   0.174E+03 -.687E+02 -.390E+03   0.134E+02 0.260E+01 0.303E+02
   -.213E+03 -.404E+03 0.776E+02   0.222E+03 0.424E+03 -.826E+02   -.974E+01 -.201E+02 0.510E+01
   0.608E+02 -.372E+03 0.296E+02   -.473E+02 0.390E+03 -.524E+02   -.135E+02 -.182E+02 0.229E+02
   0.361E+03 0.404E+02 -.999E+02   -.389E+03 -.213E+02 0.101E+03   0.275E+02 -.192E+02 -.148E+01
   -.182E+03 0.294E+03 0.245E+02   0.202E+03 -.327E+03 -.272E+02   -.194E+02 0.331E+02 0.264E+01
   -.822E+02 -.539E+03 0.133E+03   0.829E+02 0.563E+03 -.138E+03   -.710E+00 -.243E+02 0.459E+01
   0.462E+03 -.124E+03 -.693E+02   -.485E+03 0.137E+03 0.761E+02   0.228E+02 -.127E+02 -.683E+01
   -.185E+03 0.175E+03 -.633E+02   0.205E+03 -.208E+03 0.607E+02   -.199E+02 0.327E+02 0.267E+01
   0.442E+03 -.164E+03 -.366E+01   -.466E+03 0.175E+03 0.751E+01   0.235E+02 -.111E+02 -.386E+01
   -.188E+03 0.341E+03 -.296E+02   0.188E+03 -.376E+03 0.230E+02   0.750E+00 0.348E+02 0.660E+01
   0.190E+03 -.404E+03 0.327E+02   -.200E+03 0.423E+03 -.335E+02   0.101E+02 -.195E+02 0.782E+00
   -.388E+03 0.900E+02 -.227E+03   0.413E+03 -.959E+02 0.237E+03   -.253E+02 0.598E+01 -.102E+02
   0.271E+03 -.237E+03 0.102E+02   -.269E+03 0.268E+03 0.372E+00   -.162E+01 -.313E+02 -.107E+02
   0.201E+03 -.397E+03 -.403E+02   -.213E+03 0.417E+03 0.411E+02   0.117E+02 -.196E+02 -.756E+00
   -.323E+03 -.916E+02 -.789E+02   0.355E+03 0.996E+02 0.976E+02   -.320E+02 -.800E+01 -.187E+02
   -.411E+03 0.699E+02 -.192E+03   0.440E+03 -.562E+02 0.201E+03   -.291E+02 -.138E+02 -.945E+01
   0.227E+03 0.400E+03 0.267E+03   -.255E+03 -.416E+03 -.276E+03   0.283E+02 0.160E+02 0.880E+01
   0.185E+03 0.286E+03 0.907E+02   -.217E+03 -.297E+03 -.944E+02   0.324E+02 0.110E+02 0.372E+01
   0.831E+02 0.383E+03 0.159E+03   -.108E+03 -.404E+03 -.164E+03   0.251E+02 0.213E+02 0.496E+01
   -.500E+02 -.843E+02 -.359E+03   0.282E+02 0.875E+02 0.386E+03   0.219E+02 -.320E+01 -.268E+02
   -.100E+03 -.118E+03 -.513E+03   0.111E+03 0.122E+03 0.539E+03   -.112E+02 -.404E+01 -.265E+02
   0.209E+03 0.672E+02 -.355E+03   -.209E+03 -.907E+02 0.382E+03   -.984E-01 0.236E+02 -.268E+02
   0.200E+03 0.270E+03 0.329E+03   -.188E+03 -.289E+03 -.351E+03   -.127E+02 0.186E+02 0.218E+02
   -.157E+03 -.165E+03 0.329E+03   0.178E+03 0.154E+03 -.355E+03   -.207E+02 0.116E+02 0.265E+02
   0.246E+03 0.173E+03 -.230E+03   -.247E+03 -.198E+03 0.257E+03   0.608E+00 0.252E+02 -.276E+02
   0.388E+02 0.115E+03 0.250E+03   -.171E+02 -.125E+03 -.269E+03   -.217E+02 0.105E+02 0.188E+02
   0.121E+03 0.775E+01 -.319E+03   -.118E+03 -.292E+02 0.346E+03   -.233E+01 0.215E+02 -.264E+02
   -.115E+03 0.187E+02 0.268E+03   0.111E+03 0.506E+01 -.290E+03   0.461E+01 -.238E+02 0.227E+02
   -.149E+03 -.137E+03 0.350E+03   0.170E+03 0.122E+03 -.378E+03   -.212E+02 0.141E+02 0.283E+02
   -.214E+03 -.157E+03 -.369E+03   0.223E+03 0.156E+03 0.394E+03   -.956E+01 0.108E+01 -.245E+02
   0.156E+03 0.275E+03 0.311E+03   -.145E+03 -.292E+03 -.330E+03   -.113E+02 0.178E+02 0.192E+02
   0.128E+03 0.640E+02 0.507E+03   -.132E+03 -.733E+02 -.533E+03   0.393E+01 0.931E+01 0.257E+02
   -.162E+03 -.988E+02 -.398E+03   0.167E+03 0.796E+02 0.419E+03   -.516E+01 0.193E+02 -.209E+02
   0.138E+03 0.439E+02 0.508E+03   -.143E+03 -.510E+02 -.534E+03   0.542E+01 0.708E+01 0.262E+02
   0.475E+02 -.883E+02 0.350E+03   -.613E+02 0.731E+02 -.377E+03   0.138E+02 0.152E+02 0.275E+02
   -.103E+03 0.126E+03 -.260E+03   0.123E+03 -.111E+03 0.276E+03   -.198E+02 -.151E+02 -.164E+02
   -.332E+03 -.675E+01 -.303E+03   0.341E+03 -.121E+02 0.326E+03   -.990E+01 0.190E+02 -.229E+02
   0.328E+02 -.412E+02 0.563E+02   -.281E+02 0.327E+02 -.329E+02   -.475E+01 0.852E+01 -.234E+02
   0.280E+02 -.840E+01 0.102E+01   -.223E+02 -.423E+00 -.403E+01   -.571E+01 0.886E+01 0.301E+01
   0.185E+03 0.230E+03 0.408E+02   -.195E+03 -.239E+03 -.140E+02   0.996E+01 0.908E+01 -.269E+02
   -.201E+03 -.181E+03 -.755E+02   0.211E+03 0.187E+03 0.492E+02   -.101E+02 -.668E+01 0.263E+02
   0.176E+03 0.214E+03 0.104E+03   -.185E+03 -.219E+03 -.792E+02   0.892E+01 0.437E+01 -.251E+02
   0.140E+03 0.159E+03 0.505E+02   -.151E+03 -.168E+03 -.267E+02   0.117E+02 0.914E+01 -.239E+02
   -.259E+03 -.225E+02 0.399E+02   0.281E+03 0.248E+02 -.201E+02   -.214E+02 -.230E+01 -.199E+02
   -.259E+03 -.523E+02 -.253E+02   0.266E+03 0.568E+02 -.331E+01   -.768E+01 -.461E+01 0.287E+02
   0.337E+01 -.382E+02 0.737E+02   0.156E+01 0.278E+02 -.734E+02   -.493E+01 0.104E+02 -.296E+00
   0.138E+03 0.495E+02 -.681E+02   -.130E+03 -.505E+02 0.419E+02   -.765E+01 0.101E+01 0.263E+02
   -.142E+02 0.304E+03 -.175E+02   0.238E+02 -.319E+03 0.198E+02   -.963E+01 0.154E+02 -.239E+01
   0.209E+03 0.664E+02 0.197E+02   -.206E+03 -.669E+02 -.458E+02   -.234E+01 0.444E+00 0.262E+02
   0.104E+03 0.572E+01 -.553E+02   -.102E+03 -.642E+01 0.303E+02   -.229E+01 0.697E+00 0.250E+02
   -.150E+03 0.257E+03 -.664E+02   0.158E+03 -.280E+03 0.450E+02   -.882E+01 0.230E+02 0.215E+02
   -.228E+03 0.300E+03 0.150E+02   0.239E+03 -.317E+03 -.152E+02   -.113E+02 0.164E+02 0.211E+00
   -.123E+03 -.130E+03 0.282E+02   0.121E+03 0.126E+03 -.126E+01   0.136E+01 0.430E+01 -.270E+02
   -.506E+02 -.113E+03 -.109E+03   0.505E+02 0.116E+03 0.862E+02   0.119E+00 -.313E+01 0.225E+02
   -.139E+03 -.131E+03 0.902E+02   0.137E+03 0.127E+03 -.619E+02   0.147E+01 0.391E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.516E+01 0.198E+02 0.482E+01   -.119E-11 -.115E-11 0.405E-12   0.524E+01 -.196E+02 -.503E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98072      5.33363      8.81654         0.013995     -0.026718     -0.003492
     -1.50699     10.50220     10.46858         0.000299     -0.018909      0.012731
      5.38548      6.66536      6.01777         0.013423     -0.004597      0.029932
      1.72669      5.45385     10.40215        -0.013279      0.000171     -0.002802
      8.54584      1.56109      6.11741        -0.007265     -0.027235     -0.024717
     -1.42513     10.72926      7.30267         0.009548     -0.018087      0.004530
      5.38376      6.61163      2.84498        -0.013802      0.004726     -0.029709
      1.49569      5.48461      7.27378        -0.004467     -0.014144     -0.028006
      8.52001      1.41020      3.00645        -0.000224      0.038581     -0.026474
     -1.44963      2.69170      1.58388         0.019162     -0.006652     -0.000781
     -1.41955      5.42034     10.51450         0.019694      0.029941      0.030499
      3.00488      8.23065      7.16751         0.007922     -0.011459     -0.016075
      5.40643      1.54602      6.22380         0.020426     -0.008143      0.017621
     10.86710      0.19117     11.78462         0.011643     -0.004858     -0.010802
     10.02412      4.17363      2.80708         0.013706      0.004300     -0.012760
     -2.94740      8.12342      7.14242         0.001426      0.005764      0.026061
      4.05536      3.92194      2.75717        -0.013872     -0.006980     -0.013065
      5.27432      9.40728      1.66339         0.005690      0.009294      0.003437
     -3.69184     11.92403      1.52038        -0.010358      0.016691      0.021586
      1.48533     10.81154     10.64862         0.006436      0.005102     -0.007189
      8.50577      9.31734     11.83567        -0.000931     -0.014815     -0.006890
      1.72863      2.76228     11.73119        -0.006466     -0.002454      0.008897
      8.42565      6.73026      6.21830         0.010602      0.013074      0.012869
     -1.51668      5.35507      7.29175         0.015870      0.017192     -0.022056
      8.45687      9.32189      1.62427         0.002157      0.010671      0.024406
     -3.77973     12.01473     11.68744        -0.024034      0.022147     -0.013873
      5.48300      1.20720      3.00024        -0.022207      0.010458      0.024579
      5.38075      9.44166     11.77090         0.003958     -0.015433     -0.045498
      3.13500      8.18283     10.39485         0.005404     -0.020805      0.002544
     10.10476      4.13537      6.06926        -0.014634     -0.015809      0.020350
     -1.29129      2.63709     11.67495         0.010054     -0.005787     -0.016143
      1.57082     10.90250      7.38608        -0.012390      0.004671     -0.007228
     -3.04663      7.96260     10.38998        -0.000991      0.016003     -0.006428
      1.58018      2.53586      1.65834        -0.006059      0.003545      0.020175
     10.85348      0.12025      1.72651        -0.002286      0.018432      0.006338
      8.37685      6.71742      2.95176        -0.014259      0.058939      0.039360
      3.78659      4.09278      5.99832        -0.009230     -0.029257     -0.010869
     11.66385      1.25635      2.31689         0.004751      0.017804      0.007999
     -2.24663      9.14031     11.04165         0.003033      0.001857      0.006667
      0.22130      5.84390     10.76700         0.009399     -0.011428     -0.009123
     -1.97207      6.65788      6.70824        -0.010607     -0.005464      0.014483
      1.81347      6.98562      6.89189        -0.003951      0.003600     -0.003850
      7.07032      2.01292      6.45983        -0.006291     -0.000025      0.026370
      4.89718     10.76703     11.24721        -0.003466      0.001177     -0.012672
      7.01746      9.67974      1.92473        -0.016779      0.010962      0.010269
     -4.84729     10.92738     11.53617         0.004421      0.004334     -0.005505
      8.85724      2.89370      2.58680        -0.009262     -0.013535     -0.013585
      4.60027      5.27201      6.60459         0.011840      0.014472     -0.003592
      5.04510      2.52324      2.36632        -0.003162     -0.004201     -0.003390
      2.26115      9.22835     11.03248        -0.011644      0.010377      0.007322
      0.16569     10.82136      6.75743        -0.013167      0.001610     -0.010068
      9.23944      5.18730      6.70033         0.007990     -0.001137      0.009894
      0.11731      2.57443     11.07127         0.008561      0.007941     -0.009304
      2.16830      1.17337      2.06285         0.019608     -0.005836      0.045245
      6.98490      6.66052      2.31058        -0.005016     -0.001344     -0.011398
     11.53148      4.06815      2.08841        -0.006627      0.011516      0.006174
     -2.58199     11.70887     10.76225         0.006738      0.002342      0.000406
     -1.93373      3.98061     11.32236        -0.020043      0.009321      0.007316
     -2.31744      4.16886      6.59248        -0.011767     -0.016351      0.000792
      4.45969      7.90491      6.34588        -0.005576      0.024967     -0.008444
      4.87964      0.16112      7.06456        -0.015971     -0.012856      0.014855
      4.58684      8.27001     11.04219         0.004710      0.008100      0.001962
      4.74891      8.01188      2.47016         0.014912     -0.011134      0.004051
      4.73759      0.02966      2.38244         0.016355      0.000381      0.008189
     -4.52963      7.99250      6.60752        -0.006730     -0.021283     -0.002351
      2.37413      4.24220     11.18563         0.001406      0.023034      0.020614
      2.42928      3.65762      2.24041         0.007699      0.004200     -0.011142
      9.28843      0.09845     11.24576        -0.000838     -0.004202     -0.003467
      8.94242      8.16155      2.58684        -0.002855     -0.014249      0.017570
      9.06929      0.29536      7.03047         0.004089      0.009697     -0.014167
      2.30375      4.36571      6.35825         0.000206     -0.016975     -0.003509
     -4.51230      8.16623     10.75777        -0.013510     -0.002894      0.001022
      9.36772      0.27180      2.18360        -0.021464      0.012874      0.000187
      0.17844      2.64736      2.22053         0.003650      0.005109      0.008462
     -0.14197     10.71086     11.21178        -0.008947     -0.000647      0.000229
     -2.53427      6.67655     11.00396         0.015680     -0.021078      0.018488
     -0.05873      5.06044      6.88366        -0.019800     -0.006458     -0.004150
      2.44250      9.84449      6.74643         0.005432     -0.025613     -0.028546
      4.25637      2.81837      6.65509         0.007674      0.006940     -0.000713
      6.82853      9.18692     11.40785         0.000284      0.001420     -0.015354
      4.42163     10.79335      2.26176         0.009490     -0.034327      0.013795
      2.61536      1.34028     11.23292        -0.005411     -0.006537     -0.024420
      9.27798      5.70646      2.31210         0.034970     -0.042177     -0.029793
      6.79422      6.64539      6.73128        -0.013226     -0.008027      0.000108
      6.97708      0.97839      2.65925        -0.007791      0.016133     -0.028864
     -2.09045      9.49734      6.57380        -0.002112      0.000310     -0.002090
      2.67482      6.77657     10.76952         0.001976      0.012041      0.008282
      4.72435      5.35606      2.14253         0.013281      0.027448     -0.013465
     11.76142      1.55274     11.17179         0.001827     -0.001514     -0.008294
     -4.48700     10.40887      1.86200        -0.002162      0.021911     -0.003849
      9.65168      2.72668      6.51106         0.030001      0.032085      0.002151
     -1.19859      2.47353     13.18104         0.004450     -0.011463      0.009027
     -1.33998     10.41061      8.88929         0.004088     -0.007072     -0.012650
     -1.69699      5.18873      8.77222        -0.012328      0.006844      0.026017
      3.29877      8.34138      8.91001         0.002194      0.000389      0.000438
      5.27761      1.23682      4.49640         0.025337      0.009367     -0.022454
      5.13968      9.26831     13.25244        -0.007382      0.005084      0.013062
     -3.27173     12.04582     13.12373        -0.015699      0.028283     -0.001694
     10.22701      4.24745      4.58556        -0.012695     -0.008290     -0.003719
      5.49713      6.39825      4.43508         0.012685     -0.019198     -0.010377
     -2.83896      7.99291      8.90271         0.001231     -0.007309     -0.000062
      1.80442      5.15465      8.80205        -0.000753      0.002745      0.011501
      3.93075      4.03383      4.50728         0.004717      0.002655      0.010556
     10.89223      0.11093      0.21901         0.015744     -0.004920     -0.011614
      8.62188      8.81324      0.20271        -0.008630      0.000223     -0.014596
      8.77263      1.14051      4.58192        -0.014724      0.018954      0.035806
      1.50574     10.77494      8.87702        -0.001160     -0.003083      0.007660
      1.58826      2.64244      0.14437        -0.006719     -0.050060     -0.006852
      8.35393      6.62554      4.44062        -0.006824     -0.015377     -0.008904
 -----------------------------------------------------------------------------------
    total drift:                                0.083169      0.177399     -0.213765


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10621594 eV

  energy  without entropy=    -1006.10621594  energy(sigma->0) =    -1006.10621594
 
 d Force = 0.1988702E-02[ 0.156E-03, 0.382E-02]  d Energy = 0.2030216E-02-0.415E-04
 d Force =-0.1329850E+01[-0.134E+01,-0.132E+01]  d Ewald  =-0.2932036E+01 0.160E+01


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


    POTLOK:  cpu time      2.2823: real time      2.2912


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


 stress matrix after NEB project (eV)
      0.08762     -0.07494     -0.00180
     -0.07513     -0.02989     -0.00391
     -0.00156     -0.00653     -0.18841
  FORCES: max atom, RMS     0.072293    0.025688
  FORCE total and by dimension    0.268186    0.058939
  Stress total and by dimension    0.235359    0.188408


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0033: real time      0.0033
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43045.98 KBytes
  max/ min on nodes  :       1521.88        913.34

    ORTHCH:  cpu time      0.1867: real time      0.1873
    POTLOK:  cpu time      2.3268: real time      2.3325
    EDDIAG:  cpu time      0.5118: real time      0.5131
     LOOP+:  cpu time    543.2801: real time    544.8549


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.6406: real time      2.6469
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6480: real time      2.6543

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) : 0.1274142E-01  (-0.1592460E+00)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994554 magnetization       0.0184665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61900.22472972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76403092
  PAW double counting   =     84672.89063076   -92106.14629474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.32085894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09347449 eV

  energy without entropy =    -1006.09347449  energy(sigma->0) =    -1006.09347449


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




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


    TRIAL :  cpu time      3.2807: real time      3.2884
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2820: real time      3.2901

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1440225E-01  (-0.1440225E-01)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994554 magnetization       0.0184665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61900.22472972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76403092
  PAW double counting   =     84672.89063076   -92106.14629474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33526119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10787675 eV

  energy without entropy =    -1006.10787675  energy(sigma->0) =    -1006.10787675


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




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


    TRIAL :  cpu time      3.1758: real time      3.1834
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1768: real time      3.1849

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.5828841E-03  (-0.5828851E-03)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994554 magnetization       0.0184665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61900.22472972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76403092
  PAW double counting   =     84672.89063076   -92106.14629474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33584408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10845963 eV

  energy without entropy =    -1006.10845963  energy(sigma->0) =    -1006.10845963


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




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


    TRIAL :  cpu time      3.1656: real time      3.1731
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1668: real time      3.1745

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.5644935E-04  (-0.5644859E-04)
 number of electron     771.0000137 magnetization      -1.0000001
 augmentation part      164.1994554 magnetization       0.0184665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61900.22472972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76403092
  PAW double counting   =     84672.89063076   -92106.14629474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33590053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10851608 eV

  energy without entropy =    -1006.10851608  energy(sigma->0) =    -1006.10851608


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0480: real time      3.0552
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      3.1864: real time      3.1941

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.9437819E-05  (-0.9437933E-05)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2094664 magnetization       0.0178541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61900.22472972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76403092
  PAW double counting   =     84672.89063076   -92106.14629474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33590997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10852552 eV

  energy without entropy =    -1006.10852552  energy(sigma->0) =    -1006.10852552


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4112: real time      0.4122
    SETDIJ:  cpu time      1.7900: real time      1.7942
    TRIAL :  cpu time      1.7500: real time      1.7548
    CORREC:  cpu time      3.1240: real time      3.1329
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2143: real time      7.2335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3446942E-02  (-0.3797739E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2143018 magnetization       0.0177183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61884.61371377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88843977
  PAW double counting   =     84692.41450668   -92126.56121077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.17684773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10507857 eV

  energy without entropy =    -1006.10507857  energy(sigma->0) =    -1006.10507857


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4137: real time      0.4148
    SETDIJ:  cpu time      1.8517: real time      1.8568
    TRIAL :  cpu time      1.8707: real time      1.8761
    CORREC:  cpu time     13.1195: real time     13.1573
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time     17.3937: real time     17.4440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3721677E-03  (-0.7046892E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2234681 magnetization       0.0169750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61885.82292641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94344386
  PAW double counting   =     84692.96682929   -92127.54272082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.59382390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10545074 eV

  energy without entropy =    -1006.10545074  energy(sigma->0) =    -1006.10545074


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4131: real time      0.4143
    SETDIJ:  cpu time      1.8631: real time      1.8682
    TRIAL :  cpu time      1.7083: real time      1.7133
    CORREC:  cpu time      3.1321: real time      3.1410
    CHARGE:  cpu time      0.1582: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.2760: real time      7.2971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9170667E-03  (-0.9904333E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2307687 magnetization       0.0179528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61898.79708421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79879277
  PAW double counting   =     84669.59776295   -92102.71969737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.92805505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10453368 eV

  energy without entropy =    -1006.10453368  energy(sigma->0) =    -1006.10453368


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4318
    SETDIJ:  cpu time      1.8615: real time      1.8667
    TRIAL :  cpu time      1.7533: real time      1.7588
    CORREC:  cpu time      3.1954: real time      3.2045
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.3894: real time      7.4106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015993E-02  (-0.1000593E-02)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2491849 magnetization       0.0187606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61896.40486446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66714168
  PAW double counting   =     84670.52425736   -92103.78918515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.04664633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10554967 eV

  energy without entropy =    -1006.10554967  energy(sigma->0) =    -1006.10554967


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4359
    SETDIJ:  cpu time      1.8666: real time      1.8719
    TRIAL :  cpu time      1.7215: real time      1.7267
    CORREC:  cpu time      3.3449: real time      3.3546
    CHARGE:  cpu time      0.1626: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.5313: real time      7.5537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9415279E-03  (-0.2941100E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2441289 magnetization       0.0182260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61894.74861438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53709814
  PAW double counting   =     84675.14644647   -92109.62405589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.36111277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10649120 eV

  energy without entropy =    -1006.10649120  energy(sigma->0) =    -1006.10649120


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4887: real time      0.4898
    SETDIJ:  cpu time      1.8444: real time      1.8496
    TRIAL :  cpu time      1.8917: real time      1.8974
    CORREC:  cpu time      3.2069: real time      3.2159
    CHARGE:  cpu time      0.1376: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5705: real time      7.5924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012645E-03  (-0.1394428E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2329519 magnetization       0.0177718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61893.72511318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46616503
  PAW double counting   =     84677.46404357   -92111.92209801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.33343711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10669246 eV

  energy without entropy =    -1006.10669246  energy(sigma->0) =    -1006.10669246


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4137: real time      0.4150
    SETDIJ:  cpu time      1.8703: real time      1.8753
    TRIAL :  cpu time      1.7029: real time      1.7081
    CORREC:  cpu time      3.1145: real time      3.1233
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2401: real time      7.2609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5759428E-04  (-0.8476706E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2234307 magnetization       0.0176047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.86753829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41333750
  PAW double counting   =     84678.93027574   -92113.02355521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.50301704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10675006 eV

  energy without entropy =    -1006.10675006  energy(sigma->0) =    -1006.10675006


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4371
    SETDIJ:  cpu time      1.8937: real time      1.8990
    TRIAL :  cpu time      1.8070: real time      1.8128
    CORREC:  cpu time      3.1678: real time      3.1799
    CHARGE:  cpu time      0.1663: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      7.4719: real time      7.4978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710051E-04  (-0.2890415E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2191479 magnetization       0.0177526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.51154070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38536453
  PAW double counting   =     84680.41848571   -92114.30015095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.04267299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10676716 eV

  energy without entropy =    -1006.10676716  energy(sigma->0) =    -1006.10676716


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4890: real time      0.4945
    SETDIJ:  cpu time      1.8589: real time      1.8668
    TRIAL :  cpu time      1.7735: real time      1.7780
    CORREC:  cpu time      3.3875: real time      3.3971
    CHARGE:  cpu time      0.1461: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.6564: real time      7.6846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9267140E-05  (-0.4152697E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2164735 magnetization       0.0181847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.33932908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37256631
  PAW double counting   =     84681.02458086   -92114.82759933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.28074242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10677642 eV

  energy without entropy =    -1006.10677642  energy(sigma->0) =    -1006.10677642


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4472
    SETDIJ:  cpu time      1.8957: real time      1.9010
    TRIAL :  cpu time      1.8714: real time      1.8769
    CORREC:  cpu time      3.1880: real time      3.1971
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5398: real time      7.5614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023963E-04  (-0.8182497E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2173090 magnetization       0.0180701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.87231073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34901432
  PAW double counting   =     84681.00901365   -92114.76842303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.76782812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10678666 eV

  energy without entropy =    -1006.10678666  energy(sigma->0) =    -1006.10678666


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4134: real time      0.4161
    SETDIJ:  cpu time      1.8832: real time      1.8882
    TRIAL :  cpu time      1.7077: real time      1.7129
    CORREC:  cpu time      3.1098: real time      3.1186
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2523: real time      7.2748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7733711E-04  (-0.1026655E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2165535 magnetization       0.0178797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.07128862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35626783
  PAW double counting   =     84681.27736946   -92115.13877560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.47418430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10686400 eV

  energy without entropy =    -1006.10686400  energy(sigma->0) =    -1006.10686400


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4162: real time      0.4175
    SETDIJ:  cpu time      1.9070: real time      1.9123
    TRIAL :  cpu time      1.7723: real time      1.7774
    CORREC:  cpu time     12.9330: real time     12.9701
    CHARGE:  cpu time      0.1486: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time     17.1781: real time     17.2278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137293E-04  (-0.1653541E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2002351 magnetization       0.0157862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.04147215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35404126
  PAW double counting   =     84681.31349223   -92115.16314707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.51353687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10687537 eV

  energy without entropy =    -1006.10687537  energy(sigma->0) =    -1006.10687537


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4679
    SETDIJ:  cpu time      1.8549: real time      1.8599
    TRIAL :  cpu time      1.7680: real time      1.7734
    CORREC:  cpu time      3.1224: real time      3.1312
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3501: real time      7.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3101086E-03  (-0.3733480E-03)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2027526 magnetization       0.0165058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.02890929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29840051
  PAW double counting   =     84681.12046060   -92114.49500823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94525610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10656526 eV

  energy without entropy =    -1006.10656526  energy(sigma->0) =    -1006.10656526


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4178
    SETDIJ:  cpu time      1.8719: real time      1.8771
    TRIAL :  cpu time      1.7015: real time      1.7067
    CORREC:  cpu time      3.1338: real time      3.1430
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2688: real time      7.2903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3643879E-03  (-0.7132687E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2041917 magnetization       0.0173912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.37871527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31367586
  PAW double counting   =     84681.33579915   -92114.89239746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.42903916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10692965 eV

  energy without entropy =    -1006.10692965  energy(sigma->0) =    -1006.10692965


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4318: real time      0.4331
    SETDIJ:  cpu time      1.8515: real time      1.8566
    TRIAL :  cpu time      1.7554: real time      1.7605
    CORREC:  cpu time      3.1705: real time      3.1797
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3554: real time      7.3768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6853536E-04  (-0.9202828E-05)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2046882 magnetization       0.0177622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.50032994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32099212
  PAW double counting   =     84681.19705676   -92114.80896564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.25949872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699819 eV

  energy without entropy =    -1006.10699819  energy(sigma->0) =    -1006.10699819


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4393
    SETDIJ:  cpu time      1.8744: real time      1.8794
    TRIAL :  cpu time      1.7594: real time      1.7648
    CORREC:  cpu time      3.2726: real time      3.2818
    CHARGE:  cpu time      0.1468: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.4924: real time      7.5140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7684197E-05  (-0.3416422E-05)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053756 magnetization       0.0179017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.52509859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32441548
  PAW double counting   =     84680.97657003   -92114.57534270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.25129732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700587 eV

  energy without entropy =    -1006.10700587  energy(sigma->0) =    -1006.10700587


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4849
    SETDIJ:  cpu time      1.8754: real time      1.8806
    TRIAL :  cpu time      1.9120: real time      1.9175
    CORREC:  cpu time      3.1390: real time      3.1482
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.5572: real time      7.5790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3689347E-06  (-0.1429529E-05)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2055969 magnetization       0.0178642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.63431130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33090744
  PAW double counting   =     84680.87872106   -92114.49704882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.12902112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700550 eV

  energy without entropy =    -1006.10700550  energy(sigma->0) =    -1006.10700550


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4328
    SETDIJ:  cpu time      1.8589: real time      1.8640
    TRIAL :  cpu time      1.7070: real time      1.7122
    CORREC:  cpu time      3.1766: real time      3.1856
    CHARGE:  cpu time      0.1421: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3178: real time      7.3388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8767529E-06  (-0.9138095E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2057223 magnetization       0.0178442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.69438508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33428613
  PAW double counting   =     84680.84616921   -92114.47020437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06661775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700463 eV

  energy without entropy =    -1006.10700463  energy(sigma->0) =    -1006.10700463


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4334
    SETDIJ:  cpu time      1.8644: real time      1.8694
    TRIAL :  cpu time      1.8010: real time      1.8065
    CORREC:  cpu time      3.1513: real time      3.1602
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3868: real time      7.4082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9206560E-06  (-0.6855666E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2058258 magnetization       0.0178340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.73471853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33680341
  PAW double counting   =     84680.80111607   -92114.42306668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.03088520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700371 eV

  energy without entropy =    -1006.10700371  energy(sigma->0) =    -1006.10700371


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4389
    SETDIJ:  cpu time      1.9082: real time      1.9135
    TRIAL :  cpu time      1.7299: real time      1.7352
    CORREC:  cpu time      3.2611: real time      3.2704
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.4827: real time      7.5098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8857314E-06  (-0.5571194E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2059077 magnetization       0.0178289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.76947275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33895090
  PAW double counting   =     84680.76523982   -92114.38551322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.99995481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700282 eV

  energy without entropy =    -1006.10700282  energy(sigma->0) =    -1006.10700282


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4856: real time      0.4869
    SETDIJ:  cpu time      1.8802: real time      1.8854
    TRIAL :  cpu time      1.9226: real time      1.9283
    CORREC:  cpu time      3.1185: real time      3.1273
    CHARGE:  cpu time      0.1365: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5443: real time      7.5666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8011848E-06  (-0.4707830E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2059698 magnetization       0.0178269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.79999340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34083216
  PAW double counting   =     84680.73508280   -92114.35356996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97310085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700202 eV

  energy without entropy =    -1006.10700202  energy(sigma->0) =    -1006.10700202


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4145
    SETDIJ:  cpu time      1.8891: real time      1.8944
    TRIAL :  cpu time      1.7087: real time      1.7139
    CORREC:  cpu time      3.1319: real time      3.1408
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.2919: real time      7.3128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7233029E-06  (-0.4109610E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060160 magnetization       0.0178271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.82736067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34251526
  PAW double counting   =     84680.70942953   -92114.32593805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94939461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700129 eV

  energy without entropy =    -1006.10700129  energy(sigma->0) =    -1006.10700129


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4361
    SETDIJ:  cpu time      1.9259: real time      1.9313
    TRIAL :  cpu time      1.7445: real time      1.7497
    CORREC:  cpu time      3.2314: real time      3.2407
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.4862: real time      7.5080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6482733E-06  (-0.3661403E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060485 magnetization       0.0178288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.85251502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34405893
  PAW double counting   =     84680.68714999   -92114.30149040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92795138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700065 eV

  energy without entropy =    -1006.10700065  energy(sigma->0) =    -1006.10700065


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4168
    SETDIJ:  cpu time      1.8618: real time      1.8669
    TRIAL :  cpu time      1.7430: real time      1.7480
    CORREC:  cpu time      3.3442: real time      3.3539
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.5341: real time      7.5558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5708280E-06  (-0.3259571E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060682 magnetization       0.0178318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.87599255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34549720
  PAW double counting   =     84680.66751839   -92114.27949246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.90827790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10700008 eV

  energy without entropy =    -1006.10700008  energy(sigma->0) =    -1006.10700008


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4819: real time      0.4832
    SETDIJ:  cpu time      1.8719: real time      1.8771
    TRIAL :  cpu time      1.9431: real time      1.9489
    CORREC:  cpu time      3.1838: real time      3.1929
    CHARGE:  cpu time      0.1373: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.6188: real time      7.6413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5018082E-06  (-0.2876723E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060760 magnetization       0.0178354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.89778886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34683038
  PAW double counting   =     84680.65027520   -92114.25972981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.89033371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699957 eV

  energy without entropy =    -1006.10699957  energy(sigma->0) =    -1006.10699957


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4165
    SETDIJ:  cpu time      1.8702: real time      1.8755
    TRIAL :  cpu time      1.7124: real time      1.7178
    CORREC:  cpu time      3.1871: real time      3.1962
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3314: real time      7.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4454778E-06  (-0.2513281E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060735 magnetization       0.0178394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.91772491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34804831
  PAW double counting   =     84680.63531005   -92114.24215401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.87422581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699913 eV

  energy without entropy =    -1006.10699913  energy(sigma->0) =    -1006.10699913


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4397
    SETDIJ:  cpu time      1.8998: real time      1.9051
    TRIAL :  cpu time      1.7905: real time      1.7959
    CORREC:  cpu time      3.2106: real time      3.2197
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.4776: real time      7.4989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4075118E-06  (-0.2189670E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060629 magnetization       0.0178436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.93561280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34914015
  PAW double counting   =     84680.62254900   -92114.22676200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.86006031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699872 eV

  energy without entropy =    -1006.10699872  energy(sigma->0) =    -1006.10699872


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4177
    SETDIJ:  cpu time      1.8829: real time      1.8881
    TRIAL :  cpu time      1.7129: real time      1.7179
    CORREC:  cpu time      3.2669: real time      3.2764
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.4310: real time      7.4526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3834721E-06  (-0.1912925E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060465 magnetization       0.0178477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.95149367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35010863
  PAW double counting   =     84680.61180345   -92114.21343269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.84773129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699834 eV

  energy without entropy =    -1006.10699834  energy(sigma->0) =    -1006.10699834


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4972: real time      0.4985
    SETDIJ:  cpu time      1.8903: real time      1.8956
    TRIAL :  cpu time      1.9149: real time      1.9208
    CORREC:  cpu time      3.1744: real time      3.1834
    CHARGE:  cpu time      0.1373: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.6153: real time      7.6378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3670139E-06  (-0.1680846E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060262 magnetization       0.0178516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.96552607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35096351
  PAW double counting   =     84680.60288365   -92114.20202101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.83704529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699797 eV

  energy without entropy =    -1006.10699797  energy(sigma->0) =    -1006.10699797


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.8741: real time      1.8793
    TRIAL :  cpu time      1.7094: real time      1.7148
    CORREC:  cpu time      3.1567: real time      3.1656
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.3068: real time      7.3279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3570021E-06  (-0.1491159E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2060032 magnetization       0.0178554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.97793372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35171866
  PAW double counting   =     84680.59552679   -92114.19228490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.82777168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699761 eV

  energy without entropy =    -1006.10699761  energy(sigma->0) =    -1006.10699761


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4750
    SETDIJ:  cpu time      1.8685: real time      1.8737
    TRIAL :  cpu time      1.8018: real time      1.8072
    CORREC:  cpu time      3.2059: real time      3.2152
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.5080: real time      7.5299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3526657E-06  (-0.1338549E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2059786 magnetization       0.0178592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.98897586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35239002
  PAW double counting   =     84680.58942588   -92114.18392292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.81966162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699726 eV

  energy without entropy =    -1006.10699726  energy(sigma->0) =    -1006.10699726


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4319
    SETDIJ:  cpu time      1.8728: real time      1.8780
    TRIAL :  cpu time      1.7832: real time      1.7883
    CORREC:  cpu time      3.4711: real time      3.4813
    CHARGE:  cpu time      0.1671: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.7258: real time      7.7484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3517343E-06  (-0.1213390E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2059530 magnetization       0.0178628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61891.99889712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35299264
  PAW double counting   =     84680.58431902   -92114.17666769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.81249099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699691 eV

  energy without entropy =    -1006.10699691  energy(sigma->0) =    -1006.10699691


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4834
    SETDIJ:  cpu time      1.8940: real time      1.8993
    TRIAL :  cpu time      1.8891: real time      1.8944
    CORREC:  cpu time      3.1720: real time      3.1815
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.5760: real time      7.5979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3508903E-06  (-0.1112752E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2059267 magnetization       0.0178664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.00788409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35353799
  PAW double counting   =     84680.57999014   -92114.17029544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.80609239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699656 eV

  energy without entropy =    -1006.10699656  energy(sigma->0) =    -1006.10699656


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4141: real time      0.4152
    SETDIJ:  cpu time      1.8612: real time      1.8663
    TRIAL :  cpu time      1.7044: real time      1.7096
    CORREC:  cpu time      3.2664: real time      3.2756
    CHARGE:  cpu time      0.1721: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.4189: real time      7.4407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3465102E-06  (-0.1029030E-06)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2059000 magnetization       0.0178698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.01611487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35403700
  PAW double counting   =     84680.57627614   -92114.16462884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.80031288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699621 eV

  energy without entropy =    -1006.10699621  energy(sigma->0) =    -1006.10699621


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5052: real time      0.5066
    SETDIJ:  cpu time      1.8565: real time      1.8617
    TRIAL :  cpu time      1.7644: real time      1.7695
    CORREC:  cpu time      3.1432: real time      3.1522
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.4070: real time      7.4288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3394380E-06  (-0.9571429E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2058733 magnetization       0.0178731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.02371002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35449705
  PAW double counting   =     84680.57307470   -92114.15955686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.79504798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699587 eV

  energy without entropy =    -1006.10699587  energy(sigma->0) =    -1006.10699587


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4184
    SETDIJ:  cpu time      1.8495: real time      1.8547
    TRIAL :  cpu time      1.7221: real time      1.7275
    CORREC:  cpu time      3.2687: real time      3.2779
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.4119: real time      7.4334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3317691E-06  (-0.8960983E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2058465 magnetization       0.0178764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.03075474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35492338
  PAW double counting   =     84680.57030165   -92114.15498960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.79022346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699554 eV

  energy without entropy =    -1006.10699554  energy(sigma->0) =    -1006.10699554


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4890
    SETDIJ:  cpu time      1.8540: real time      1.8589
    TRIAL :  cpu time      1.9295: real time      1.9353
    CORREC:  cpu time      3.1213: real time      3.1302
    CHARGE:  cpu time      0.1368: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5298: real time      7.5519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3227033E-06  (-0.8431938E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2058197 magnetization       0.0178794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.03733386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35532118
  PAW double counting   =     84680.56788390   -92114.15084367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.78577000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699522 eV

  energy without entropy =    -1006.10699522  energy(sigma->0) =    -1006.10699522


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4156
    SETDIJ:  cpu time      1.8761: real time      1.8814
    TRIAL :  cpu time      1.7015: real time      1.7068
    CORREC:  cpu time      3.1541: real time      3.1631
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2938: real time      7.3148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3125897E-06  (-0.7969634E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2057929 magnetization       0.0178824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.04351083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35569435
  PAW double counting   =     84680.56576725   -92114.14705741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.78163549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699491 eV

  energy without entropy =    -1006.10699491  energy(sigma->0) =    -1006.10699491


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4377
    SETDIJ:  cpu time      1.8474: real time      1.8525
    TRIAL :  cpu time      1.7743: real time      1.7797
    CORREC:  cpu time      3.2032: real time      3.2127
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.4188: real time      7.4404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3016903E-06  (-0.7556028E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2057663 magnetization       0.0178853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.04933604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35604597
  PAW double counting   =     84680.56390840   -92114.14358228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.77777789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699460 eV

  energy without entropy =    -1006.10699460  energy(sigma->0) =    -1006.10699460


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4547
    SETDIJ:  cpu time      1.8740: real time      1.8784
    TRIAL :  cpu time      1.8070: real time      1.8115
    CORREC:  cpu time      3.4570: real time      3.4670
    CHARGE:  cpu time      0.1472: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.7373: real time      7.7607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2901652E-06  (-0.7174437E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2057399 magnetization       0.0178881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.05484744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35637835
  PAW double counting   =     84680.56227346   -92114.14038093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.77416499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699431 eV

  energy without entropy =    -1006.10699431  energy(sigma->0) =    -1006.10699431


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4879
    SETDIJ:  cpu time      1.8559: real time      1.8609
    TRIAL :  cpu time      1.8614: real time      1.8670
    CORREC:  cpu time      3.1295: real time      3.1384
    CHARGE:  cpu time      0.1546: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.4891: real time      7.5108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2782326E-06  (-0.6807929E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2057140 magnetization       0.0178907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.06007252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35669318
  PAW double counting   =     84680.56083251   -92114.13742243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.77077201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699404 eV

  energy without entropy =    -1006.10699404  energy(sigma->0) =    -1006.10699404


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4157
    SETDIJ:  cpu time      1.8513: real time      1.8565
    TRIAL :  cpu time      1.6985: real time      1.7037
    CORREC:  cpu time      3.2464: real time      3.2557
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.3693: real time      7.3908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2663292E-06  (-0.6467138E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2056885 magnetization       0.0178932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.06502463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35699127
  PAW double counting   =     84680.55957516   -92114.13469789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.76758493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699377 eV

  energy without entropy =    -1006.10699377  energy(sigma->0) =    -1006.10699377


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4937: real time      0.4952
    SETDIJ:  cpu time      1.8590: real time      1.8643
    TRIAL :  cpu time      1.9324: real time      1.9375
    CORREC:  cpu time      3.2452: real time      3.2548
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.6690: real time      7.6912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2547749E-06  (-0.6161205E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2056636 magnetization       0.0178956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.06972364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35727386
  PAW double counting   =     84680.55847778   -92114.13218425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.76458450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699351 eV

  energy without entropy =    -1006.10699351  energy(sigma->0) =    -1006.10699351


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4214
    SETDIJ:  cpu time      1.8687: real time      1.8737
    TRIAL :  cpu time      1.7213: real time      1.7265
    CORREC:  cpu time      3.2398: real time      3.2489
    CHARGE:  cpu time      0.1531: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.4039: real time      7.4256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2436136E-06  (-0.5872122E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2056392 magnetization       0.0178979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.07419577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35754253
  PAW double counting   =     84680.55751684   -92114.12985492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.76174919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699327 eV

  energy without entropy =    -1006.10699327  energy(sigma->0) =    -1006.10699327


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4880
    SETDIJ:  cpu time      1.8518: real time      1.8567
    TRIAL :  cpu time      1.8820: real time      1.8877
    CORREC:  cpu time      3.2031: real time      3.2128
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.5659: real time      7.5882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2327142E-06  (-0.5600390E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2056156 magnetization       0.0179001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.07845591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35779823
  PAW double counting   =     84680.55667338   -92114.12769062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.75906535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699304 eV

  energy without entropy =    -1006.10699304  energy(sigma->0) =    -1006.10699304


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4178
    SETDIJ:  cpu time      1.8580: real time      1.8626
    TRIAL :  cpu time      1.7087: real time      1.7132
    CORREC:  cpu time      3.2031: real time      3.2124
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3342: real time      7.3546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2223387E-06  (-0.5357172E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2055925 magnetization       0.0179021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.08251803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35804180
  PAW double counting   =     84680.55593403   -92114.12567825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.75651960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699282 eV

  energy without entropy =    -1006.10699282  energy(sigma->0) =    -1006.10699282


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4434
    SETDIJ:  cpu time      1.8575: real time      1.8624
    TRIAL :  cpu time      1.8011: real time      1.8066
    CORREC:  cpu time      3.1869: real time      3.1960
    CHARGE:  cpu time      0.1565: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.4448: real time      7.4668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2119486E-06  (-0.5114939E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2055702 magnetization       0.0179041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.08639970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35827433
  PAW double counting   =     84680.55528935   -92114.12380327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.75410055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699260 eV

  energy without entropy =    -1006.10699260  energy(sigma->0) =    -1006.10699260


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




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4432
    SETDIJ:  cpu time      1.8687: real time      1.8738
    TRIAL :  cpu time      1.7942: real time      1.7997
    CORREC:  cpu time      3.4002: real time      3.4097
    CHARGE:  cpu time      0.1532: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.6594: real time      7.6816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2021407E-06  (-0.4886247E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2055486 magnetization       0.0179060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.09010524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35849607
  PAW double counting   =     84680.55473244   -92114.12206101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.75180190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699240 eV

  energy without entropy =    -1006.10699240  energy(sigma->0) =    -1006.10699240


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




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5189: real time      0.5204
    SETDIJ:  cpu time      1.8606: real time      1.8658
    TRIAL :  cpu time      1.7870: real time      1.7922
    CORREC:  cpu time      3.1300: real time      3.1392
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.4346: real time      7.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1930312E-06  (-0.4658206E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2055277 magnetization       0.0179077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.09364344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35870758
  PAW double counting   =     84680.55424984   -92114.12043774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74961569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699221 eV

  energy without entropy =    -1006.10699221  energy(sigma->0) =    -1006.10699221


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




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4183
    SETDIJ:  cpu time      1.8709: real time      1.8759
    TRIAL :  cpu time      1.7025: real time      1.7077
    CORREC:  cpu time      3.1256: real time      3.1345
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.2587: real time      7.2797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1845183E-06  (-0.4430153E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2055076 magnetization       0.0179094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.09701706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35890906
  PAW double counting   =     84680.55383081   -92114.11892380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74753828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699202 eV

  energy without entropy =    -1006.10699202  energy(sigma->0) =    -1006.10699202


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




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4780
    SETDIJ:  cpu time      1.8569: real time      1.8621
    TRIAL :  cpu time      1.8100: real time      1.8155
    CORREC:  cpu time      3.1983: real time      3.2073
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.4951: real time      7.5168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1763983E-06  (-0.4209781E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2054883 magnetization       0.0179109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.10022522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35910051
  PAW double counting   =     84680.55346698   -92114.11751163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74556973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699185 eV

  energy without entropy =    -1006.10699185  energy(sigma->0) =    -1006.10699185


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




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4242
    SETDIJ:  cpu time      1.8525: real time      1.8576
    TRIAL :  cpu time      1.7350: real time      1.7400
    CORREC:  cpu time      3.2991: real time      3.3088
    CHARGE:  cpu time      0.1615: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.4719: real time      7.4938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1687731E-06  (-0.3998923E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2054698 magnetization       0.0179123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.10327307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35928223
  PAW double counting   =     84680.55315707   -92114.11619858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74370656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699168 eV

  energy without entropy =    -1006.10699168  energy(sigma->0) =    -1006.10699168


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




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4860: real time      0.4873
    SETDIJ:  cpu time      1.8613: real time      1.8665
    TRIAL :  cpu time      1.8520: real time      1.8577
    CORREC:  cpu time      3.1624: real time      3.1713
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.5003: real time      7.5222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1612789E-06  (-0.3791477E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2054520 magnetization       0.0179137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.10616931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35945476
  PAW double counting   =     84680.55289676   -92114.11497882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74194214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699152 eV

  energy without entropy =    -1006.10699152  energy(sigma->0) =    -1006.10699152


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




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4171
    SETDIJ:  cpu time      1.8612: real time      1.8664
    TRIAL :  cpu time      1.7159: real time      1.7209
    CORREC:  cpu time      3.1080: real time      3.1171
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.2618: real time      7.2829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1542649E-06  (-0.3590505E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2054350 magnetization       0.0179149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.10891610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35961832
  PAW double counting   =     84680.55268536   -92114.11385140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.74027478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699136 eV

  energy without entropy =    -1006.10699136  energy(sigma->0) =    -1006.10699136


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




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4356
    SETDIJ:  cpu time      1.8818: real time      1.8870
    TRIAL :  cpu time      1.7820: real time      1.7872
    CORREC:  cpu time      3.2136: real time      3.2229
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4643: real time      7.4857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1474255E-06  (-0.3389904E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2054187 magnetization       0.0179160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.11151931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35977326
  PAW double counting   =     84680.55251248   -92114.11280507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73869982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699122 eV

  energy without entropy =    -1006.10699122  energy(sigma->0) =    -1006.10699122


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




--------------------------------------- Iteration      4(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4876
    SETDIJ:  cpu time      1.9009: real time      1.9061
    TRIAL :  cpu time      1.7687: real time      1.7738
    CORREC:  cpu time      3.3165: real time      3.3261
    CHARGE:  cpu time      0.1765: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      7.6497: real time      7.6718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1410081E-06  (-0.3195818E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2054033 magnetization       0.0179171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.11398311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35991986
  PAW double counting   =     84680.55237588   -92114.11183856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73721238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699107 eV

  energy without entropy =    -1006.10699107  energy(sigma->0) =    -1006.10699107


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




--------------------------------------- Iteration      4(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5093: real time      0.5107
    SETDIJ:  cpu time      1.8469: real time      1.8520
    TRIAL :  cpu time      1.9329: real time      1.9387
    CORREC:  cpu time      3.1155: real time      3.1243
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5426: real time      7.5644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1347944E-06  (-0.3013865E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053886 magnetization       0.0179180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.11631092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36005837
  PAW double counting   =     84680.55226515   -92114.11093998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73581079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699094 eV

  energy without entropy =    -1006.10699094  energy(sigma->0) =    -1006.10699094


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




--------------------------------------- Iteration      4(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4157
    SETDIJ:  cpu time      1.8609: real time      1.8661
    TRIAL :  cpu time      1.7113: real time      1.7162
    CORREC:  cpu time      3.0927: real time      3.1018
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.2219: real time      7.2426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1290755E-06  (-0.2854261E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053745 magnetization       0.0179189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.11850936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36018920
  PAW double counting   =     84680.55217466   -92114.11010178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73449076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699081 eV

  energy without entropy =    -1006.10699081  energy(sigma->0) =    -1006.10699081


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




--------------------------------------- Iteration      4(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4603
    SETDIJ:  cpu time      1.8498: real time      1.8548
    TRIAL :  cpu time      1.7426: real time      1.7480
    CORREC:  cpu time      3.1468: real time      3.1557
    CHARGE:  cpu time      0.1452: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3445: real time      7.3657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1234730E-06  (-0.2703984E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053612 magnetization       0.0179197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.12059468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36031331
  PAW double counting   =     84680.55209957   -92114.10931494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73324118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699069 eV

  energy without entropy =    -1006.10699069  energy(sigma->0) =    -1006.10699069


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




--------------------------------------- Iteration      4(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4311: real time      0.4324
    SETDIJ:  cpu time      1.8600: real time      1.8650
    TRIAL :  cpu time      1.7283: real time      1.7336
    CORREC:  cpu time      3.1996: real time      3.2087
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.3821: real time      7.4035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1178269E-06  (-0.2563799E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053485 magnetization       0.0179205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.12257815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36043132
  PAW double counting   =     84680.55204430   -92114.10858252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73205275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699057 eV

  energy without entropy =    -1006.10699057  energy(sigma->0) =    -1006.10699057


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




--------------------------------------- Iteration      4(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4840: real time      0.4854
    SETDIJ:  cpu time      1.8483: real time      1.8535
    TRIAL :  cpu time      1.9296: real time      1.9354
    CORREC:  cpu time      3.2003: real time      3.2093
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.6008: real time      7.6232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1125009E-06  (-0.2432545E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053363 magnetization       0.0179212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.12446387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36054351
  PAW double counting   =     84680.55200389   -92114.10789683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.73092439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699046 eV

  energy without entropy =    -1006.10699046  energy(sigma->0) =    -1006.10699046


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




--------------------------------------- Iteration      4(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4374: real time      0.4388
    SETDIJ:  cpu time      1.8583: real time      1.8633
    TRIAL :  cpu time      1.7117: real time      1.7170
    CORREC:  cpu time      3.1100: real time      3.1187
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2555: real time      7.2768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1077424E-06  (-0.2304950E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053248 magnetization       0.0179219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.12625720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36065023
  PAW double counting   =     84680.55197400   -92114.10725190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.72985271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699035 eV

  energy without entropy =    -1006.10699035  energy(sigma->0) =    -1006.10699035


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




--------------------------------------- Iteration      4(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4166
    SETDIJ:  cpu time      1.8496: real time      1.8547
    TRIAL :  cpu time      1.7557: real time      1.7608
    CORREC:  cpu time      3.2370: real time      3.2465
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4049: real time      7.4264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1030130E-06  (-0.2186635E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053138 magnetization       0.0179225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.12795961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36075156
  PAW double counting   =     84680.55195278   -92114.10664570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.72883652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699025 eV

  energy without entropy =    -1006.10699025  energy(sigma->0) =    -1006.10699025


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




--------------------------------------- Iteration      4(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4999: real time      0.5012
    SETDIJ:  cpu time      1.8660: real time      1.8712
    TRIAL :  cpu time      1.7575: real time      1.7627
    CORREC:  cpu time      3.1942: real time      3.2036
    EDDIAG:  cpu time      0.5180: real time      0.5196
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.9932: real time      8.0166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9845826E-07  (-0.2068379E-07)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053034 magnetization       0.0179231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.80636107
  Ewald energy   TEWEN  =     -7892.13945544
  -Hartree energ DENC   =    -61892.12958120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36084807
  PAW double counting   =     84680.55193791   -92114.10607427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.72786790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10699015 eV

  energy without entropy =    -1006.10699015  energy(sigma->0) =    -1006.10699015


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


  average scaling for gradient   0.8251


 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 -85.5683       2 -52.8119       3 -52.2961       4 -52.4919       5 -53.3423
       6 -52.1843       7 -52.3326       8 -53.3202       9 -53.0940      10-104.4818
      11-105.3321      12-105.2365      13-105.2173      14-104.6672      15-104.7401
      16-104.4939      17-105.2800      18-105.5104      19-105.8273      20-104.5677
      21-106.0495      22-105.0372      23-104.5998      24 -85.6697      25 -85.5774
      26 -85.1266      27 -85.0530      28 -85.3461      29 -85.3990      30 -85.6362
      31 -84.2443      32 -85.1280      33 -84.9322      34 -84.4395      35 -84.7742
      36 -85.4007      37 -85.3791      38-124.7811      39-125.7652      40-123.9580
      41-125.3372      42-124.3460      43-124.3677      44-125.1729      45-125.5635
      46-125.4321      47-124.1178      48-126.0938      49-125.1544      50-125.1447
      51-125.6197      52-125.3590      53-124.5644      54-124.9041      55-125.8750
      56-122.4517      57-125.7834      58-124.6048      59-126.8048      60-123.8246
      61-123.7273      62-126.5345      63-123.9066      64-125.1734      65-122.4550
      66-123.7540      67-124.7039      68-122.4537      69-126.7156      70-125.9039
      71-126.0517      72-125.2155      73-125.6390      74-124.5751      75-123.8714
      76-125.0227      77-126.2765      78-125.0933      79-125.2701      80-125.5049
      81-124.9726      82-125.0816      83-125.1780      84-123.7240      85-125.8473
      86-123.5693      87-125.8312      88-123.8864      89-124.4733      90-125.6049
      91-126.2665      92-124.5420      93-124.8093      94-125.5180      95-125.3252
      96-125.1519      97-125.4461      98-125.3432      99-125.4133     100-124.7325
     101-125.0014     102-125.0802     103-125.4077     104-124.9247     105-125.6437
     106-125.2585     107-125.0922     108-124.7822     109-125.3173
 
 
 
 E-fermi :   1.6136     XC(G=0):  -6.8980     alpha+bet : -6.3267

 Fermi energy:         1.6136478796

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2882      1.00000
      2    -139.2648      1.00000
      3    -139.0385      1.00000
      4    -138.7472      1.00000
      5    -138.4338      1.00000
      6    -138.2675      1.00000
      7    -138.2292      1.00000
      8    -138.1168      1.00000
      9    -112.8558      1.00000
     10    -106.8736      1.00000
     11    -106.6520      1.00000
     12    -106.3359      1.00000
     13    -106.1564      1.00000
     14    -106.1023      1.00000
     15    -106.0607      1.00000
     16    -106.0413      1.00000
     17    -105.8607      1.00000
     18    -105.5652      1.00000
     19    -105.4904      1.00000
     20    -105.4212      1.00000
     21    -105.3890      1.00000
     22    -105.3181      1.00000
     23    -105.3052      1.00000
     24     -93.5350      1.00000
     25     -93.5177      1.00000
     26     -93.5157      1.00000
     27     -93.4867      1.00000
     28     -93.4638      1.00000
     29     -93.4430      1.00000
     30     -93.2834      1.00000
     31     -93.2662      1.00000
     32     -93.2181      1.00000
     33     -92.9988      1.00000
     34     -92.9738      1.00000
     35     -92.9143      1.00000
     36     -92.6962      1.00000
     37     -92.6558      1.00000
     38     -92.5995      1.00000
     39     -92.5371      1.00000
     40     -92.5083      1.00000
     41     -92.4753      1.00000
     42     -92.4375      1.00000
     43     -92.4280      1.00000
     44     -92.3863      1.00000
     45     -92.3860      1.00000
     46     -92.3396      1.00000
     47     -92.2704      1.00000
     48     -68.7923      1.00000
     49     -68.7543      1.00000
     50     -68.7334      1.00000
     51     -66.6163      1.00000
     52     -66.6006      1.00000
     53     -66.5914      1.00000
     54     -66.3979      1.00000
     55     -66.3769      1.00000
     56     -66.3671      1.00000
     57     -66.0938      1.00000
     58     -66.0679      1.00000
     59     -66.0303      1.00000
     60     -65.9206      1.00000
     61     -65.8794      1.00000
     62     -65.8680      1.00000
     63     -65.8551      1.00000
     64     -65.8352      1.00000
     65     -65.8266      1.00000
     66     -65.8029      1.00000
     67     -65.7903      1.00000
     68     -65.7802      1.00000
     69     -65.7740      1.00000
     70     -65.7612      1.00000
     71     -65.7324      1.00000
     72     -65.6169      1.00000
     73     -65.5973      1.00000
     74     -65.5535      1.00000
     75     -65.3388      1.00000
     76     -65.3071      1.00000
     77     -65.2596      1.00000
     78     -65.2334      1.00000
     79     -65.2303      1.00000
     80     -65.2035      1.00000
     81     -65.1707      1.00000
     82     -65.1649      1.00000
     83     -65.1612      1.00000
     84     -65.1233      1.00000
     85     -65.1025      1.00000
     86     -65.0794      1.00000
     87     -65.0642      1.00000
     88     -65.0578      1.00000
     89     -65.0532      1.00000
     90     -65.0470      1.00000
     91     -64.9856      1.00000
     92     -64.9802      1.00000
     93     -25.4876      1.00000
     94     -25.3908      1.00000
     95     -25.2005      1.00000
     96     -24.8023      1.00000
     97     -24.5822      1.00000
     98     -24.5452      1.00000
     99     -24.4352      1.00000
    100     -24.4081      1.00000
    101     -24.3034      1.00000
    102     -24.1995      1.00000
    103     -24.1736      1.00000
    104     -24.0567      1.00000
    105     -23.7992      1.00000
    106     -23.5869      1.00000
    107     -23.2909      1.00000
    108     -22.9412      1.00000
    109     -22.9233      1.00000
    110     -22.7765      1.00000
    111     -22.7529      1.00000
    112     -22.6677      1.00000
    113     -22.6303      1.00000
    114     -22.5701      1.00000
    115     -22.4927      1.00000
    116     -22.4274      1.00000
    117     -22.4129      1.00000
    118     -22.3837      1.00000
    119     -22.3110      1.00000
    120     -22.2435      1.00000
    121     -22.1785      1.00000
    122     -22.1357      1.00000
    123     -22.1158      1.00000
    124     -22.0867      1.00000
    125     -22.0766      1.00000
    126     -22.0318      1.00000
    127     -22.0252      1.00000
    128     -21.9576      1.00000
    129     -21.9280      1.00000
    130     -21.9069      1.00000
    131     -21.8973      1.00000
    132     -21.8762      1.00000
    133     -21.8327      1.00000
    134     -21.8147      1.00000
    135     -21.7868      1.00000
    136     -21.7598      1.00000
    137     -21.7136      1.00000
    138     -21.7066      1.00000
    139     -21.6603      1.00000
    140     -21.5997      1.00000
    141     -21.5604      1.00000
    142     -21.5259      1.00000
    143     -21.4957      1.00000
    144     -21.3700      1.00000
    145     -21.3441      1.00000
    146     -21.2791      1.00000
    147     -21.1774      1.00000
    148     -21.1156      1.00000
    149     -21.0511      1.00000
    150     -20.7798      1.00000
    151     -20.7547      1.00000
    152     -20.6525      1.00000
    153     -20.5042      1.00000
    154     -20.4742      1.00000
    155     -20.4466      1.00000
    156     -20.3453      1.00000
    157     -20.2560      1.00000
    158     -20.1712      1.00000
    159     -20.0598      1.00000
    160     -20.0149      1.00000
    161     -19.9189      1.00000
    162     -18.5377      1.00000
    163     -18.5299      1.00000
    164     -18.5207      1.00000
    165     -13.8970      1.00000
    166     -13.5096      1.00000
    167     -13.4024      1.00000
    168     -12.7212      1.00000
    169     -12.6124      1.00000
    170     -12.3889      1.00000
    171     -12.3148      1.00000
    172     -11.7309      1.00000
    173     -11.6498      1.00000
    174     -11.5488      1.00000
    175     -11.4835      1.00000
    176     -11.3161      1.00000
    177     -11.1720      1.00000
    178     -10.9709      1.00000
    179     -10.7671      1.00000
    180     -10.6405      1.00000
    181     -10.4845      1.00000
    182     -10.4315      1.00000
    183     -10.1746      1.00000
    184     -10.1615      1.00000
    185     -10.0793      1.00000
    186     -10.0326      1.00000
    187      -9.9346      1.00000
    188      -9.8678      1.00000
    189      -9.8007      1.00000
    190      -9.7699      1.00000
    191      -9.6847      1.00000
    192      -9.6473      1.00000
    193      -9.5796      1.00000
    194      -9.4724      1.00000
    195      -9.4558      1.00000
    196      -9.3919      1.00000
    197      -9.3190      1.00000
    198      -9.2173      1.00000
    199      -9.1949      1.00000
    200      -9.1543      1.00000
    201      -9.0755      1.00000
    202      -9.0188      1.00000
    203      -8.9801      1.00000
    204      -8.9594      1.00000
    205      -8.8730      1.00000
    206      -8.7874      1.00000
    207      -8.7508      1.00000
    208      -8.7349      1.00000
    209      -8.6265      1.00000
    210      -8.6001      1.00000
    211      -8.5759      1.00000
    212      -8.5282      1.00000
    213      -8.4932      1.00000
    214      -8.4552      1.00000
    215      -8.3840      1.00000
    216      -8.3366      1.00000
    217      -8.2437      1.00000
    218      -8.1289      1.00000
    219      -7.9260      1.00000
    220      -7.7824      1.00000
    221      -7.7655      1.00000
    222      -7.6358      1.00000
    223      -7.6084      1.00000
    224      -7.4200      1.00000
    225      -7.3638      1.00000
    226      -7.3106      1.00000
    227      -7.2687      1.00000
    228      -7.1880      1.00000
    229      -7.0273      1.00000
    230      -6.9774      1.00000
    231      -6.9578      1.00000
    232      -6.8491      1.00000
    233      -6.8242      1.00000
    234      -6.7669      1.00000
    235      -6.7575      1.00000
    236      -6.7147      1.00000
    237      -6.6481      1.00000
    238      -6.6223      1.00000
    239      -6.5592      1.00000
    240      -6.5382      1.00000
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    251      -6.2582      1.00000
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    255      -6.1409      1.00000
    256      -6.1301      1.00000
    257      -6.0811      1.00000
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    259      -5.9874      1.00000
    260      -5.9684      1.00000
    261      -5.9291      1.00000
    262      -5.8490      1.00000
    263      -5.7836      1.00000
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    265      -5.7330      1.00000
    266      -5.7068      1.00000
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    271      -5.5022      1.00000
    272      -5.4631      1.00000
    273      -5.4148      1.00000
    274      -5.3810      1.00000
    275      -5.3586      1.00000
    276      -5.3163      1.00000
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    280      -5.1801      1.00000
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    287      -4.9792      1.00000
    288      -4.9297      1.00000
    289      -4.9125      1.00000
    290      -4.8955      1.00000
    291      -4.8670      1.00000
    292      -4.8632      1.00000
    293      -4.8370      1.00000
    294      -4.8106      1.00000
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    297      -4.6993      1.00000
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    299      -4.6654      1.00000
    300      -4.6516      1.00000
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    304      -4.5345      1.00000
    305      -4.5068      1.00000
    306      -4.4954      1.00000
    307      -4.4787      1.00000
    308      -4.4532      1.00000
    309      -4.4224      1.00000
    310      -4.3980      1.00000
    311      -4.3756      1.00000
    312      -4.3700      1.00000
    313      -4.3559      1.00000
    314      -4.3380      1.00000
    315      -4.2861      1.00000
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    319      -4.1717      1.00000
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    494       9.0366      0.00000
    495       9.0675      0.00000
    496       9.1062      0.00000
    497       9.1133      0.00000
    498       9.1632      0.00000
    499       9.1945      0.00000
    500       9.2096      0.00000
    501       9.2382      0.00000
    502       9.2602      0.00000
    503       9.2986      0.00000
    504       9.3313      0.00000
    505       9.3492      0.00000
    506       9.4031      0.00000
    507       9.4315      0.00000
    508       9.4418      0.00000
    509       9.4540      0.00000
    510       9.5252      0.00000
    511       9.5569      0.00000
    512       9.5704      0.00000
    513       9.6123      0.00000
    514       9.6504      0.00000
    515       9.7069      0.00000
    516       9.7296      0.00000
    517       9.8113      0.00000
    518       9.8394      0.00000
    519       9.8487      0.00000
    520       9.8791      0.00000
 Fermi energy:         1.6136478796

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2882      1.00000
      2    -139.2648      1.00000
      3    -139.0385      1.00000
      4    -138.7471      1.00000
      5    -138.4336      1.00000
      6    -138.2674      1.00000
      7    -138.2302      1.00000
      8    -138.1168      1.00000
      9    -112.8678      1.00000
     10    -106.8736      1.00000
     11    -106.6520      1.00000
     12    -106.3359      1.00000
     13    -106.1565      1.00000
     14    -106.1024      1.00000
     15    -106.0607      1.00000
     16    -106.0413      1.00000
     17    -105.8608      1.00000
     18    -105.5652      1.00000
     19    -105.4904      1.00000
     20    -105.4213      1.00000
     21    -105.3890      1.00000
     22    -105.3181      1.00000
     23    -105.3052      1.00000
     24     -93.5350      1.00000
     25     -93.5178      1.00000
     26     -93.5158      1.00000
     27     -93.4868      1.00000
     28     -93.4639      1.00000
     29     -93.4430      1.00000
     30     -93.2834      1.00000
     31     -93.2662      1.00000
     32     -93.2181      1.00000
     33     -92.9989      1.00000
     34     -92.9738      1.00000
     35     -92.9143      1.00000
     36     -92.6961      1.00000
     37     -92.6558      1.00000
     38     -92.5994      1.00000
     39     -92.5371      1.00000
     40     -92.5078      1.00000
     41     -92.4756      1.00000
     42     -92.4368      1.00000
     43     -92.4280      1.00000
     44     -92.3863      1.00000
     45     -92.3860      1.00000
     46     -92.3396      1.00000
     47     -92.2704      1.00000
     48     -68.8220      1.00000
     49     -68.7944      1.00000
     50     -68.7524      1.00000
     51     -66.6163      1.00000
     52     -66.6006      1.00000
     53     -66.5914      1.00000
     54     -66.3979      1.00000
     55     -66.3769      1.00000
     56     -66.3671      1.00000
     57     -66.0939      1.00000
     58     -66.0679      1.00000
     59     -66.0303      1.00000
     60     -65.9206      1.00000
     61     -65.8794      1.00000
     62     -65.8681      1.00000
     63     -65.8551      1.00000
     64     -65.8353      1.00000
     65     -65.8266      1.00000
     66     -65.8029      1.00000
     67     -65.7904      1.00000
     68     -65.7802      1.00000
     69     -65.7740      1.00000
     70     -65.7612      1.00000
     71     -65.7325      1.00000
     72     -65.6170      1.00000
     73     -65.5974      1.00000
     74     -65.5536      1.00000
     75     -65.3388      1.00000
     76     -65.3071      1.00000
     77     -65.2596      1.00000
     78     -65.2334      1.00000
     79     -65.2303      1.00000
     80     -65.2036      1.00000
     81     -65.1708      1.00000
     82     -65.1651      1.00000
     83     -65.1612      1.00000
     84     -65.1234      1.00000
     85     -65.1025      1.00000
     86     -65.0796      1.00000
     87     -65.0642      1.00000
     88     -65.0578      1.00000
     89     -65.0532      1.00000
     90     -65.0470      1.00000
     91     -64.9856      1.00000
     92     -64.9802      1.00000
     93     -25.4878      1.00000
     94     -25.3909      1.00000
     95     -25.2036      1.00000
     96     -24.8184      1.00000
     97     -24.5823      1.00000
     98     -24.5452      1.00000
     99     -24.4353      1.00000
    100     -24.4089      1.00000
    101     -24.3034      1.00000
    102     -24.1998      1.00000
    103     -24.1737      1.00000
    104     -24.0604      1.00000
    105     -23.7993      1.00000
    106     -23.5870      1.00000
    107     -23.2931      1.00000
    108     -22.9455      1.00000
    109     -22.9287      1.00000
    110     -22.7809      1.00000
    111     -22.7618      1.00000
    112     -22.6681      1.00000
    113     -22.6366      1.00000
    114     -22.5784      1.00000
    115     -22.4929      1.00000
    116     -22.4325      1.00000
    117     -22.4135      1.00000
    118     -22.3897      1.00000
    119     -22.3113      1.00000
    120     -22.2435      1.00000
    121     -22.1794      1.00000
    122     -22.1362      1.00000
    123     -22.1158      1.00000
    124     -22.0871      1.00000
    125     -22.0768      1.00000
    126     -22.0346      1.00000
    127     -22.0266      1.00000
    128     -21.9602      1.00000
    129     -21.9307      1.00000
    130     -21.9074      1.00000
    131     -21.8978      1.00000
    132     -21.8765      1.00000
    133     -21.8382      1.00000
    134     -21.8179      1.00000
    135     -21.7876      1.00000
    136     -21.7599      1.00000
    137     -21.7142      1.00000
    138     -21.7078      1.00000
    139     -21.6606      1.00000
    140     -21.6048      1.00000
    141     -21.5607      1.00000
    142     -21.5260      1.00000
    143     -21.4958      1.00000
    144     -21.3701      1.00000
    145     -21.3443      1.00000
    146     -21.2792      1.00000
    147     -21.1775      1.00000
    148     -21.1158      1.00000
    149     -21.0512      1.00000
    150     -20.7823      1.00000
    151     -20.7554      1.00000
    152     -20.6557      1.00000
    153     -20.5043      1.00000
    154     -20.4789      1.00000
    155     -20.4467      1.00000
    156     -20.3506      1.00000
    157     -20.2560      1.00000
    158     -20.1713      1.00000
    159     -20.0644      1.00000
    160     -20.0241      1.00000
    161     -19.9189      1.00000
    162     -18.5377      1.00000
    163     -18.5299      1.00000
    164     -18.5208      1.00000
    165     -13.8975      1.00000
    166     -13.5107      1.00000
    167     -13.4048      1.00000
    168     -12.7245      1.00000
    169     -12.6157      1.00000
    170     -12.3890      1.00000
    171     -12.3169      1.00000
    172     -11.7334      1.00000
    173     -11.6531      1.00000
    174     -11.5501      1.00000
    175     -11.4838      1.00000
    176     -11.3182      1.00000
    177     -11.1723      1.00000
    178     -10.9765      1.00000
    179     -10.7679      1.00000
    180     -10.6431      1.00000
    181     -10.4872      1.00000
    182     -10.4328      1.00000
    183     -10.1793      1.00000
    184     -10.1647      1.00000
    185     -10.0797      1.00000
    186     -10.0335      1.00000
    187      -9.9351      1.00000
    188      -9.8690      1.00000
    189      -9.8013      1.00000
    190      -9.7724      1.00000
    191      -9.6866      1.00000
    192      -9.6495      1.00000
    193      -9.5818      1.00000
    194      -9.4743      1.00000
    195      -9.4574      1.00000
    196      -9.3926      1.00000
    197      -9.3220      1.00000
    198      -9.2224      1.00000
    199      -9.1974      1.00000
    200      -9.1548      1.00000
    201      -9.0762      1.00000
    202      -9.0200      1.00000
    203      -8.9809      1.00000
    204      -8.9603      1.00000
    205      -8.8742      1.00000
    206      -8.7898      1.00000
    207      -8.7519      1.00000
    208      -8.7399      1.00000
    209      -8.6269      1.00000
    210      -8.6011      1.00000
    211      -8.5766      1.00000
    212      -8.5286      1.00000
    213      -8.4942      1.00000
    214      -8.4554      1.00000
    215      -8.3848      1.00000
    216      -8.3371      1.00000
    217      -8.2442      1.00000
    218      -8.1290      1.00000
    219      -7.9262      1.00000
    220      -7.7837      1.00000
    221      -7.7659      1.00000
    222      -7.6366      1.00000
    223      -7.6109      1.00000
    224      -7.4206      1.00000
    225      -7.3666      1.00000
    226      -7.3135      1.00000
    227      -7.2715      1.00000
    228      -7.1890      1.00000
    229      -7.0472      1.00000
    230      -6.9805      1.00000
    231      -6.9591      1.00000
    232      -6.8624      1.00000
    233      -6.8266      1.00000
    234      -6.7927      1.00000
    235      -6.7680      1.00000
    236      -6.7208      1.00000
    237      -6.6509      1.00000
    238      -6.6258      1.00000
    239      -6.5644      1.00000
    240      -6.5402      1.00000
    241      -6.5267      1.00000
    242      -6.5112      1.00000
    243      -6.4603      1.00000
    244      -6.4423      1.00000
    245      -6.4282      1.00000
    246      -6.3716      1.00000
    247      -6.3368      1.00000
    248      -6.3199      1.00000
    249      -6.3021      1.00000
    250      -6.2853      1.00000
    251      -6.2610      1.00000
    252      -6.2401      1.00000
    253      -6.2191      1.00000
    254      -6.1823      1.00000
    255      -6.1435      1.00000
    256      -6.1305      1.00000
    257      -6.0838      1.00000
    258      -6.0273      1.00000
    259      -5.9902      1.00000
    260      -5.9697      1.00000
    261      -5.9295      1.00000
    262      -5.8496      1.00000
    263      -5.7863      1.00000
    264      -5.7537      1.00000
    265      -5.7340      1.00000
    266      -5.7093      1.00000
    267      -5.7030      1.00000
    268      -5.6286      1.00000
    269      -5.5939      1.00000
    270      -5.5422      1.00000
    271      -5.5038      1.00000
    272      -5.4635      1.00000
    273      -5.4188      1.00000
    274      -5.3922      1.00000
    275      -5.3629      1.00000
    276      -5.3172      1.00000
    277      -5.2680      1.00000
    278      -5.2265      1.00000
    279      -5.2172      1.00000
    280      -5.1808      1.00000
    281      -5.1570      1.00000
    282      -5.1454      1.00000
    283      -5.1206      1.00000
    284      -5.0581      1.00000
    285      -5.0412      1.00000
    286      -5.0083      1.00000
    287      -4.9807      1.00000
    288      -4.9324      1.00000
    289      -4.9136      1.00000
    290      -4.8975      1.00000
    291      -4.8719      1.00000
    292      -4.8645      1.00000
    293      -4.8377      1.00000
    294      -4.8116      1.00000
    295      -4.7888      1.00000
    296      -4.7605      1.00000
    297      -4.7015      1.00000
    298      -4.6880      1.00000
    299      -4.6675      1.00000
    300      -4.6582      1.00000
    301      -4.6158      1.00000
    302      -4.6069      1.00000
    303      -4.5586      1.00000
    304      -4.5372      1.00000
    305      -4.5095      1.00000
    306      -4.4973      1.00000
    307      -4.4790      1.00000
    308      -4.4538      1.00000
    309      -4.4244      1.00000
    310      -4.4003      1.00000
    311      -4.3773      1.00000
    312      -4.3722      1.00000
    313      -4.3564      1.00000
    314      -4.3393      1.00000
    315      -4.2928      1.00000
    316      -4.2569      1.00000
    317      -4.2289      1.00000
    318      -4.2056      1.00000
    319      -4.1739      1.00000
    320      -4.1103      1.00000
    321      -4.0883      1.00000
    322      -4.0694      1.00000
    323      -4.0612      1.00000
    324      -4.0447      1.00000
    325      -4.0373      1.00000
    326      -4.0060      1.00000
    327      -3.9848      1.00000
    328      -3.9722      1.00000
    329      -3.9424      1.00000
    330      -3.9142      1.00000
    331      -3.9094      1.00000
    332      -3.8856      1.00000
    333      -3.8684      1.00000
    334      -3.8546      1.00000
    335      -3.8370      1.00000
    336      -3.8173      1.00000
    337      -3.7861      1.00000
    338      -3.7522      1.00000
    339      -3.7298      1.00000
    340      -3.6921      1.00000
    341      -3.6691      1.00000
    342      -3.6366      1.00000
    343      -3.6245      1.00000
    344      -3.6073      1.00000
    345      -3.5610      1.00000
    346      -3.5197      1.00000
    347      -3.5133      1.00000
    348      -3.4905      1.00000
    349      -3.4807      1.00000
    350      -3.4326      1.00000
    351      -3.4214      1.00000
    352      -3.3524      1.00000
    353      -3.3466      1.00000
    354      -3.3073      1.00000
    355      -3.2381      1.00000
    356      -3.2093      1.00000
    357      -3.1809      1.00000
    358      -3.1625      1.00000
    359      -3.1442      1.00000
    360      -3.1206      1.00000
    361      -3.0866      1.00000
    362      -3.0709      1.00000
    363      -3.0455      1.00000
    364      -3.0199      1.00000
    365      -3.0121      1.00000
    366      -2.9918      1.00000
    367      -2.9133      1.00000
    368      -2.8829      1.00000
    369      -2.8581      1.00000
    370      -2.8312      1.00000
    371      -2.7519      1.00000
    372      -2.6333      1.00000
    373      -2.6323      1.00000
    374      -2.5970      1.00000
    375      -2.2497      1.00000
    376      -2.2119      1.00000
    377      -2.2017      1.00000
    378      -2.0275      1.00000
    379      -2.0186      1.00000
    380      -1.9905      1.00000
    381       0.4424      1.00000
    382       0.4565      1.00000
    383       0.4851      1.00000
    384       0.4879      1.00000
    385       0.5586      1.00000
    386       1.2613      1.00000
    387       3.6240      0.00000
    388       4.3558      0.00000
    389       4.4476      0.00000
    390       4.6993      0.00000
    391       4.8380      0.00000
    392       5.0263      0.00000
    393       5.0518      0.00000
    394       5.2068      0.00000
    395       5.3438      0.00000
    396       5.4219      0.00000
    397       5.4781      0.00000
    398       5.6127      0.00000
    399       5.7251      0.00000
    400       5.7921      0.00000
    401       5.8879      0.00000
    402       5.9227      0.00000
    403       5.9673      0.00000
    404       6.0149      0.00000
    405       6.0289      0.00000
    406       6.0878      0.00000
    407       6.1660      0.00000
    408       6.2540      0.00000
    409       6.3394      0.00000
    410       6.3903      0.00000
    411       6.5163      0.00000
    412       6.5613      0.00000
    413       6.6140      0.00000
    414       6.6401      0.00000
    415       6.6902      0.00000
    416       6.7662      0.00000
    417       6.7785      0.00000
    418       6.8383      0.00000
    419       6.8794      0.00000
    420       6.9195      0.00000
    421       6.9305      0.00000
    422       6.9532      0.00000
    423       6.9688      0.00000
    424       7.0129      0.00000
    425       7.0544      0.00000
    426       7.0677      0.00000
    427       7.0927      0.00000
    428       7.1254      0.00000
    429       7.1413      0.00000
    430       7.1816      0.00000
    431       7.1967      0.00000
    432       7.2123      0.00000
    433       7.2563      0.00000
    434       7.2717      0.00000
    435       7.3202      0.00000
    436       7.3555      0.00000
    437       7.3653      0.00000
    438       7.3947      0.00000
    439       7.4075      0.00000
    440       7.4451      0.00000
    441       7.4719      0.00000
    442       7.4949      0.00000
    443       7.5097      0.00000
    444       7.5227      0.00000
    445       7.5630      0.00000
    446       7.5992      0.00000
    447       7.6260      0.00000
    448       7.6730      0.00000
    449       7.6963      0.00000
    450       7.7248      0.00000
    451       7.7559      0.00000
    452       7.7568      0.00000
    453       7.8006      0.00000
    454       7.8099      0.00000
    455       7.8708      0.00000
    456       7.8922      0.00000
    457       7.9219      0.00000
    458       7.9569      0.00000
    459       7.9825      0.00000
    460       7.9927      0.00000
    461       8.0317      0.00000
    462       8.0553      0.00000
    463       8.0588      0.00000
    464       8.1024      0.00000
    465       8.1248      0.00000
    466       8.1491      0.00000
    467       8.1656      0.00000
    468       8.2212      0.00000
    469       8.2308      0.00000
    470       8.2554      0.00000
    471       8.3153      0.00000
    472       8.3431      0.00000
    473       8.3653      0.00000
    474       8.4125      0.00000
    475       8.4194      0.00000
    476       8.4294      0.00000
    477       8.4707      0.00000
    478       8.5141      0.00000
    479       8.5268      0.00000
    480       8.5779      0.00000
    481       8.6357      0.00000
    482       8.6484      0.00000
    483       8.6897      0.00000
    484       8.7073      0.00000
    485       8.7285      0.00000
    486       8.7695      0.00000
    487       8.7944      0.00000
    488       8.8096      0.00000
    489       8.8624      0.00000
    490       8.8871      0.00000
    491       8.9233      0.00000
    492       8.9443      0.00000
    493       9.0045      0.00000
    494       9.0295      0.00000
    495       9.0550      0.00000
    496       9.0902      0.00000
    497       9.1056      0.00000
    498       9.1593      0.00000
    499       9.1821      0.00000
    500       9.2019      0.00000
    501       9.2259      0.00000
    502       9.2575      0.00000
    503       9.2941      0.00000
    504       9.3195      0.00000
    505       9.3282      0.00000
    506       9.3841      0.00000
    507       9.4202      0.00000
    508       9.4356      0.00000
    509       9.4485      0.00000
    510       9.5171      0.00000
    511       9.5388      0.00000
    512       9.5575      0.00000
    513       9.6061      0.00000
    514       9.6383      0.00000
    515       9.6995      0.00000
    516       9.7216      0.00000
    517       9.8031      0.00000
    518       9.8237      0.00000
    519       9.8291      0.00000
    520       9.8690      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
-79.979  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.031
 15.817   3.761  -6.483   0.001  -0.006  -0.003   0.000  -0.005
-16.196  -6.483  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.482   0.002   0.005 -63.217   0.002
  0.036  -0.006  -0.018   0.002 -72.492  -0.003   0.002 -63.211
  0.023  -0.003   0.001   0.005  -0.003 -72.469   0.005  -0.000
 -0.009   0.000  -0.003 -63.217   0.002   0.005 -55.184   0.002
  0.031  -0.005  -0.012   0.002 -63.211  -0.000   0.002 -55.168
  0.020  -0.002   0.002   0.005  -0.000 -63.205   0.005   0.001
 -0.002   0.003  -0.005   9.062  -0.006  -0.008   5.440  -0.006
  0.015  -0.005   0.026  -0.006   8.909  -0.021  -0.006   5.275
  0.007  -0.005   0.013  -0.008  -0.021   9.052  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.046  -0.000   0.012
  0.006   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.010   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.069  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.031   0.000  -0.010
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.002  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.001  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.008  -0.007  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.009  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.176  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.176  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.006
 -0.010   0.001  -0.001 -72.537   0.005   0.024 -63.253   0.004
  0.048  -0.013   0.017   0.005 -72.452   0.004   0.004 -63.182
  0.024  -0.004   0.005   0.024   0.004 -72.494   0.020   0.004
 -0.008   0.000  -0.002 -63.253   0.004   0.020 -55.212   0.003
  0.043  -0.012   0.006   0.004 -63.182   0.004   0.003 -55.153
  0.021  -0.003   0.004   0.020   0.004 -63.217   0.017   0.003
 -0.000   0.003  -0.011   9.033   0.002   0.013   5.396   0.002
  0.055   0.010  -0.046   0.002   9.082   0.001   0.002   5.430
  0.011  -0.003   0.008   0.013   0.001   9.057   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.005   0.017   0.000
  0.005  -0.001   0.003   0.048  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.015   0.046   0.000   0.013
  0.023  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.001
 -0.021   0.016  -0.057  -0.004  -0.058   0.005  -0.002  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.057
 -0.006  -0.008   0.005   0.002   0.014   0.027   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.001  -0.001   0.000  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.009   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.015  -0.202  -0.057
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.991   0.013   0.004  -0.011  -0.014  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.357   0.056  -0.014  -0.401  -0.060   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.022
  0.000   0.009   0.000   0.004   0.056   2.017  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.001  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.014  -0.005   0.037   0.015   0.005  -0.001  -0.000  -0.000  -0.046  -0.074   0.006   0.002
 -0.001   0.175  -0.002  -0.014  -0.401  -0.060   0.015   0.454   0.063  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.011  -0.000  -0.005  -0.060  -0.038   0.005   0.063   0.067  -0.000  -0.002  -0.002   0.001   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.001  -0.046   0.008   0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.074   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.006  -0.105  -0.059   0.006   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.957  -0.006
 -0.000  -0.057   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.006   2.001
 -0.000  -0.016  -0.000   0.024  -0.013   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.034  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.862   0.001   0.019   0.317   0.035  -0.020  -0.346  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.002   0.009   0.000  -0.000  -0.000   0.000   0.004   0.044   0.007   0.004
  0.000   0.317  -0.001  -0.008  -0.113  -0.012   0.009   0.134   0.014  -0.000  -0.003  -0.000   0.009   0.010   0.108   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.020   0.000   0.002   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.346   0.001   0.009   0.134   0.014  -0.010  -0.157  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.044   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.108   0.001  -0.008  -0.117  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.2577: real time      0.2585
    STRESS:  cpu time      2.8858: real time      2.8939
    FORCOR:  cpu time      0.3771: real time      0.3781
    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  1029.80636  1029.80636  1029.80636
  Ewald      53.50930  -921.25690 -7024.73928  -239.27157  -528.02489 -2439.21919
  Hartree 22987.19087 22078.51780 16826.42245  -243.43722  -495.78103 -2320.69842
  E(xc)   -4579.36356 -4579.79703 -4579.70916     0.46993     0.05359     0.25824
  Local  -38474.47886-36578.64419-25208.25308   473.88536  1022.94619  4762.68261
  n-local   431.13397   434.91585   418.50169    -4.53442    -0.91063    -4.30205
  augment  3758.46556  3755.78707  3753.48591     2.23250    -0.13034    -0.15489
  Kinetic 14793.88702 14780.72409 14784.34348    10.88547     1.72188     1.57008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15066     0.05304    -0.14163     0.23005    -0.12523     0.13638
  in kB       0.10860     0.03823    -0.10209     0.16582    -0.09026     0.09830
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.78
      direct lattice vectors                 reciprocal lattice vectors
    13.893788904  0.033601306  0.091524823     0.071879026  0.041423153 -0.000698089
    -6.919194325 12.006292920 -0.009224470    -0.000199170  0.083174643 -0.000301090
     0.101339451  0.048414657 13.307285747    -0.000494507 -0.000227244  0.075151397

  length of vectors
    13.894130989 13.857359232 13.307759677     0.082963603  0.083175427  0.075153368


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.805E+03 0.404E+03 -.106E+04   0.806E+03 -.403E+03 0.106E+04   -.806E+00 -.548E+00 -.875E+01
   0.165E+02 -.167E+03 -.344E+03   -.596E+01 0.168E+03 0.344E+03   -.106E+02 -.939E+00 0.481E+00
   -.120E+03 -.389E+03 0.180E+02   0.125E+03 0.398E+03 -.167E+02   -.478E+01 -.884E+01 -.130E+01
   -.740E+02 0.978E+01 -.391E+03   0.675E+02 -.183E+02 0.395E+03   0.647E+01 0.852E+01 -.401E+01
   -.329E+03 0.303E+02 -.260E+03   0.319E+03 -.304E+02 0.256E+03   0.107E+02 0.176E+00 0.310E+01
   0.260E+03 -.223E+02 0.285E+03   -.269E+03 0.223E+02 -.288E+03   0.919E+01 0.299E-01 0.240E+01
   0.212E+03 -.949E+02 0.351E+03   -.221E+03 0.956E+02 -.352E+03   0.879E+01 -.607E+00 0.131E+01
   0.325E+03 0.239E+03 0.377E+03   -.320E+03 -.229E+03 -.373E+03   -.524E+01 -.101E+02 -.462E+01
   0.488E+02 0.250E+03 0.313E+03   -.446E+02 -.241E+03 -.312E+03   -.420E+01 -.974E+01 -.947E+00
   -.130E+03 -.201E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.590E+01 -.850E+01 -.154E+01
   0.294E+03 0.662E+02 -.258E+03   -.290E+03 -.666E+02 0.261E+03   -.430E+01 0.369E+00 -.288E+01
   -.293E+02 -.391E+03 0.276E+03   0.329E+02 0.387E+03 -.279E+03   -.351E+01 0.406E+01 0.308E+01
   0.273E+03 0.374E+02 -.142E+03   -.272E+03 -.436E+02 0.144E+03   -.129E+01 0.624E+01 -.243E+01
   0.839E+02 -.199E+03 0.158E+03   -.951E+02 0.200E+03 -.162E+03   0.112E+02 -.109E+01 0.406E+01
   -.170E+03 -.238E+03 0.247E+03   0.179E+03 0.234E+03 -.253E+03   -.961E+01 0.421E+01 0.659E+01
   0.152E+03 -.121E+03 0.263E+03   -.162E+03 0.126E+03 -.268E+03   0.955E+01 -.448E+01 0.510E+01
   0.182E+03 -.274E+02 0.305E+03   -.182E+03 0.318E+02 -.308E+03   0.196E+00 -.440E+01 0.267E+01
   0.178E+03 -.752E+02 -.131E+03   -.182E+03 0.701E+02 0.135E+03   0.375E+01 0.504E+01 -.361E+01
   -.133E+03 0.210E+03 -.173E+03   0.132E+03 -.206E+03 0.173E+03   0.104E+01 -.364E+01 0.128E+00
   0.130E+02 -.217E+03 -.281E+03   -.108E+02 0.227E+03 0.287E+03   -.216E+01 -.981E+01 -.590E+01
   0.870E+02 0.163E+03 0.140E+03   -.856E+02 -.163E+03 -.141E+03   -.139E+01 0.747E+00 0.340E+00
   -.178E+03 0.712E+02 0.629E+02   0.177E+03 -.664E+02 -.637E+02   0.986E+00 -.477E+01 0.743E+00
   -.791E+02 -.245E+03 -.163E+03   0.803E+02 0.256E+03 0.168E+03   -.119E+01 -.108E+02 -.536E+01
   0.119E+02 0.127E+03 0.102E+03   -.128E+02 -.121E+03 -.989E+02   0.783E+00 -.664E+01 -.355E+01
   -.103E+03 0.345E+01 -.905E+02   0.101E+03 0.100E-02 0.872E+02   0.180E+01 -.362E+01 0.342E+01
   -.194E+02 -.621E+02 0.549E+02   0.179E+02 0.636E+02 -.536E+02   0.158E+01 -.167E+01 -.136E+01
   -.632E+00 0.137E+03 0.104E+03   -.253E+01 -.136E+03 -.103E+03   0.337E+01 -.129E+01 -.132E+01
   -.397E+02 0.626E+02 0.662E+02   0.413E+02 -.573E+02 -.639E+02   -.166E+01 -.559E+01 -.247E+01
   -.664E+02 -.172E+02 -.142E+03   0.614E+02 0.200E+02 0.139E+03   0.529E+01 -.292E+01 0.311E+01
   -.132E+03 0.592E+02 -.796E+02   0.127E+03 -.553E+02 0.757E+02   0.548E+01 -.409E+01 0.405E+01
   0.101E+03 0.119E+01 0.832E+02   -.101E+03 -.163E+01 -.827E+02   -.148E+00 0.452E+00 -.446E+00
   -.144E+03 -.297E+02 0.684E+02   0.143E+03 0.265E+02 -.660E+02   0.668E-01 0.338E+01 -.256E+01
   0.105E+03 0.979E+02 -.106E+03   -.106E+03 -.999E+02 0.104E+03   0.569E+00 0.204E+01 0.230E+01
   0.488E+02 -.648E+02 -.103E+03   -.495E+02 0.655E+02 0.103E+03   0.706E+00 -.802E+00 0.192E+00
   0.355E+02 0.787E+02 -.704E+02   -.318E+02 -.780E+02 0.691E+02   -.381E+01 -.845E+00 0.129E+01
   -.144E+03 -.627E+02 0.110E+03   0.144E+03 0.571E+02 -.107E+03   -.585E-01 0.583E+01 -.299E+01
   0.143E+03 0.154E+03 0.328E+02   -.141E+03 -.156E+03 -.348E+02   -.237E+01 0.281E+01 0.215E+01
   -.120E+03 0.116E+03 -.305E+03   0.137E+03 -.989E+02 0.331E+03   -.166E+02 -.172E+02 -.263E+02
   0.879E+01 0.205E+03 -.386E+03   0.109E+00 -.201E+03 0.417E+03   -.892E+01 -.433E+01 -.308E+02
   0.145E+03 -.213E+03 -.346E+03   -.154E+03 0.228E+03 0.358E+03   0.954E+01 -.150E+02 -.123E+02
   -.123E+03 0.872E+01 0.326E+03   0.120E+03 0.183E+02 -.350E+03   0.340E+01 -.271E+02 0.244E+02
   0.246E+03 -.245E+03 0.364E+03   -.254E+03 0.263E+03 -.377E+03   0.824E+01 -.189E+02 0.130E+02
   0.673E+02 -.220E+03 -.275E+03   -.799E+02 0.237E+03 0.287E+03   0.126E+02 -.169E+02 -.116E+02
   -.167E+03 -.366E+02 0.275E+03   0.163E+03 0.631E+02 -.299E+03   0.370E+01 -.265E+02 0.236E+02
   -.902E+02 -.191E+03 -.208E+03   0.666E+02 0.207E+03 0.222E+03   0.237E+02 -.157E+02 -.137E+02
   0.139E+03 -.136E+03 0.167E+03   -.164E+03 0.127E+03 -.176E+03   0.253E+02 0.897E+01 0.830E+01
   0.125E+03 -.193E+03 0.340E+03   -.133E+03 0.211E+03 -.353E+03   0.733E+01 -.186E+02 0.133E+02
   0.225E+02 0.189E+03 -.299E+02   -.119E+02 -.180E+03 0.537E+02   -.107E+02 -.906E+01 -.239E+02
   -.134E+03 0.363E+02 0.327E+03   0.135E+03 -.145E+02 -.352E+03   -.773E+00 -.219E+02 0.251E+02
   0.645E+02 0.950E+02 -.339E+03   -.846E+02 -.800E+02 0.364E+03   0.202E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.337E+03   0.137E+03 -.110E+03 -.366E+03   0.126E+02 0.225E+01 0.298E+02
   -.177E+01 0.110E+03 -.292E+03   -.181E+02 -.936E+02 0.319E+03   0.199E+02 -.167E+02 -.266E+02
   0.967E+02 0.179E+03 0.303E+03   -.769E+02 -.184E+03 -.330E+03   -.198E+02 0.535E+01 0.267E+02
   0.173E+03 0.410E+02 -.285E+03   -.172E+03 -.628E+02 0.305E+03   -.883E+00 0.220E+02 -.202E+02
   -.188E+03 0.661E+02 0.360E+03   0.174E+03 -.688E+02 -.390E+03   0.133E+02 0.266E+01 0.304E+02
   -.213E+03 -.404E+03 0.776E+02   0.222E+03 0.424E+03 -.827E+02   -.966E+01 -.201E+02 0.507E+01
   0.606E+02 -.372E+03 0.293E+02   -.471E+02 0.390E+03 -.521E+02   -.136E+02 -.182E+02 0.229E+02
   0.361E+03 0.414E+02 -.100E+03   -.389E+03 -.223E+02 0.102E+03   0.276E+02 -.192E+02 -.145E+01
   -.183E+03 0.294E+03 0.241E+02   0.202E+03 -.327E+03 -.266E+02   -.193E+02 0.331E+02 0.254E+01
   -.822E+02 -.539E+03 0.134E+03   0.829E+02 0.564E+03 -.138E+03   -.718E+00 -.244E+02 0.467E+01
   0.462E+03 -.124E+03 -.695E+02   -.485E+03 0.137E+03 0.764E+02   0.228E+02 -.127E+02 -.690E+01
   -.185E+03 0.175E+03 -.632E+02   0.205E+03 -.208E+03 0.605E+02   -.199E+02 0.326E+02 0.273E+01
   0.442E+03 -.165E+03 -.385E+01   -.466E+03 0.176E+03 0.772E+01   0.235E+02 -.112E+02 -.390E+01
   -.189E+03 0.342E+03 -.294E+02   0.188E+03 -.377E+03 0.227E+02   0.626E+00 0.348E+02 0.668E+01
   0.189E+03 -.404E+03 0.330E+02   -.199E+03 0.423E+03 -.339E+02   0.101E+02 -.194E+02 0.849E+00
   -.388E+03 0.894E+02 -.228E+03   0.413E+03 -.952E+02 0.238E+03   -.253E+02 0.590E+01 -.103E+02
   0.271E+03 -.238E+03 0.105E+02   -.269E+03 0.269E+03 0.533E-01   -.169E+01 -.313E+02 -.106E+02
   0.201E+03 -.397E+03 -.407E+02   -.212E+03 0.417E+03 0.414E+02   0.118E+02 -.196E+02 -.769E+00
   -.324E+03 -.920E+02 -.787E+02   0.355E+03 0.100E+03 0.973E+02   -.320E+02 -.796E+01 -.186E+02
   -.412E+03 0.707E+02 -.192E+03   0.441E+03 -.569E+02 0.201E+03   -.291E+02 -.138E+02 -.937E+01
   0.227E+03 0.400E+03 0.267E+03   -.255E+03 -.416E+03 -.276E+03   0.283E+02 0.160E+02 0.875E+01
   0.185E+03 0.286E+03 0.907E+02   -.217E+03 -.297E+03 -.944E+02   0.324E+02 0.110E+02 0.372E+01
   0.827E+02 0.383E+03 0.159E+03   -.108E+03 -.405E+03 -.164E+03   0.251E+02 0.213E+02 0.495E+01
   -.505E+02 -.844E+02 -.360E+03   0.286E+02 0.876E+02 0.386E+03   0.219E+02 -.323E+01 -.268E+02
   -.100E+03 -.119E+03 -.513E+03   0.111E+03 0.123E+03 0.539E+03   -.112E+02 -.412E+01 -.264E+02
   0.210E+03 0.665E+02 -.355E+03   -.210E+03 -.899E+02 0.382E+03   -.119E+00 0.236E+02 -.267E+02
   0.201E+03 0.270E+03 0.329E+03   -.188E+03 -.289E+03 -.351E+03   -.127E+02 0.187E+02 0.217E+02
   -.157E+03 -.165E+03 0.329E+03   0.178E+03 0.153E+03 -.355E+03   -.207E+02 0.116E+02 0.265E+02
   0.246E+03 0.173E+03 -.230E+03   -.246E+03 -.198E+03 0.257E+03   0.525E+00 0.251E+02 -.277E+02
   0.382E+02 0.115E+03 0.251E+03   -.165E+02 -.125E+03 -.269E+03   -.217E+02 0.104E+02 0.188E+02
   0.121E+03 0.738E+01 -.320E+03   -.119E+03 -.289E+02 0.346E+03   -.234E+01 0.216E+02 -.265E+02
   -.115E+03 0.187E+02 0.268E+03   0.110E+03 0.505E+01 -.291E+03   0.466E+01 -.238E+02 0.228E+02
   -.148E+03 -.138E+03 0.350E+03   0.169E+03 0.124E+03 -.378E+03   -.211E+02 0.141E+02 0.283E+02
   -.214E+03 -.157E+03 -.369E+03   0.224E+03 0.156E+03 0.394E+03   -.955E+01 0.113E+01 -.245E+02
   0.155E+03 0.275E+03 0.312E+03   -.144E+03 -.292E+03 -.331E+03   -.112E+02 0.178E+02 0.193E+02
   0.128E+03 0.642E+02 0.508E+03   -.132E+03 -.735E+02 -.533E+03   0.394E+01 0.934E+01 0.258E+02
   -.161E+03 -.986E+02 -.398E+03   0.167E+03 0.793E+02 0.419E+03   -.511E+01 0.193E+02 -.210E+02
   0.138E+03 0.444E+02 0.508E+03   -.144E+03 -.514E+02 -.534E+03   0.542E+01 0.703E+01 0.262E+02
   0.476E+02 -.882E+02 0.350E+03   -.614E+02 0.730E+02 -.377E+03   0.138E+02 0.153E+02 0.274E+02
   -.103E+03 0.126E+03 -.259E+03   0.123E+03 -.111E+03 0.275E+03   -.198E+02 -.152E+02 -.163E+02
   -.331E+03 -.603E+01 -.303E+03   0.341E+03 -.130E+02 0.326E+03   -.100E+02 0.190E+02 -.229E+02
   0.330E+02 -.408E+02 0.564E+02   -.283E+02 0.322E+02 -.331E+02   -.473E+01 0.864E+01 -.234E+02
   0.278E+02 -.855E+01 0.581E+00   -.221E+02 -.212E+00 -.356E+01   -.572E+01 0.879E+01 0.299E+01
   0.185E+03 0.230E+03 0.406E+02   -.195E+03 -.239E+03 -.138E+02   0.101E+02 0.909E+01 -.269E+02
   -.201E+03 -.181E+03 -.755E+02   0.211E+03 0.187E+03 0.493E+02   -.102E+02 -.675E+01 0.263E+02
   0.176E+03 0.214E+03 0.104E+03   -.185E+03 -.218E+03 -.788E+02   0.876E+01 0.428E+01 -.251E+02
   0.140E+03 0.159E+03 0.519E+02   -.151E+03 -.168E+03 -.282E+02   0.117E+02 0.910E+01 -.239E+02
   -.259E+03 -.225E+02 0.403E+02   0.280E+03 0.248E+02 -.205E+02   -.213E+02 -.230E+01 -.199E+02
   -.259E+03 -.523E+02 -.257E+02   0.266E+03 0.568E+02 -.290E+01   -.769E+01 -.458E+01 0.287E+02
   0.328E+01 -.378E+02 0.737E+02   0.164E+01 0.273E+02 -.735E+02   -.492E+01 0.105E+02 -.310E+00
   0.138E+03 0.498E+02 -.685E+02   -.130E+03 -.509E+02 0.422E+02   -.769E+01 0.110E+01 0.263E+02
   -.142E+02 0.303E+03 -.169E+02   0.238E+02 -.318E+03 0.192E+02   -.958E+01 0.153E+02 -.236E+01
   0.209E+03 0.663E+02 0.196E+02   -.206E+03 -.666E+02 -.457E+02   -.243E+01 0.378E+00 0.262E+02
   0.104E+03 0.572E+01 -.557E+02   -.102E+03 -.643E+01 0.308E+02   -.236E+01 0.718E+00 0.250E+02
   -.149E+03 0.257E+03 -.671E+02   0.158E+03 -.280E+03 0.457E+02   -.880E+01 0.229E+02 0.215E+02
   -.227E+03 0.300E+03 0.168E+02   0.239E+03 -.316E+03 -.171E+02   -.113E+02 0.164E+02 0.229E+00
   -.123E+03 -.130E+03 0.288E+02   0.121E+03 0.126E+03 -.185E+01   0.135E+01 0.434E+01 -.270E+02
   -.503E+02 -.112E+03 -.109E+03   0.502E+02 0.114E+03 0.863E+02   0.125E+00 -.293E+01 0.225E+02
   -.139E+03 -.130E+03 0.900E+02   0.137E+03 0.126E+03 -.615E+02   0.147E+01 0.405E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.470E+01 0.199E+02 0.402E+01   -.227E-12 0.112E-11 -.711E-13   0.485E+01 -.197E+02 -.428E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98117      5.33133      8.81361         0.006716     -0.003971     -0.002588
     -1.50734     10.50008     10.46661        -0.004645      0.042884     -0.041370
      5.38598      6.66488      6.01666        -0.050339      0.008977     -0.021928
      1.72667      5.45303     10.39811        -0.020944      0.015589      0.049275
      8.54578      1.56067      6.11590        -0.025794      0.006835     -0.013683
     -1.42513     10.72785      7.30028         0.001700     -0.002437      0.021949
      5.38368      6.61081      2.84366        -0.011208      0.031165     -0.009144
      1.49526      5.48368      7.27085         0.003252     -0.016006     -0.024858
      8.51905      1.41135      3.00428        -0.022650      0.011481      0.022661
     -1.44781      2.69195      1.58356        -0.045355     -0.000231      0.001047
     -1.41982      5.42104     10.51487         0.066284      0.004295     -0.075903
      3.00441      8.22850      7.16516         0.028133      0.027498     -0.033199
      5.40734      1.54394      6.22270         0.008265      0.040738      0.047187
     10.86770      0.19026     11.78063        -0.004566     -0.001769     -0.022287
     10.02428      4.17343      2.80581        -0.000356     -0.005412     -0.001342
     -2.94797      8.12379      7.14300         0.013845     -0.015769     -0.077327
      4.05506      3.92138      2.75576         0.003201      0.029108     -0.018520
      5.27460      9.40704      1.66076        -0.013202     -0.027340      0.110042
     -3.69179     11.92468      1.52133        -0.027065     -0.001879     -0.004881
      1.48479     10.81058     10.64527         0.013655      0.013385      0.005466
      8.50566      9.31513     11.83161        -0.025400      0.030229      0.012358
      1.72886      2.76279     11.72868        -0.022188     -0.030773     -0.024614
      8.42525      6.72966      6.21703         0.002828     -0.021497      0.010411
     -1.51607      5.35538      7.28842        -0.064953     -0.053392      0.106157
      8.45618      9.32170      1.62486        -0.013174      0.002706     -0.028707
     -3.78097     12.01516     11.68330         0.014607     -0.030107      0.008357
      5.48179      1.20741      3.00032         0.047832      0.003598     -0.065183
      5.38043      9.44046     11.76667        -0.007907     -0.001508      0.005670
      3.13465      8.18157     10.39208        -0.018943      0.038363      0.004202
     10.10350      4.13423      6.06835         0.035353      0.031142     -0.034240
     -1.29140      2.63744     11.67059         0.002632     -0.015242      0.024455
      1.57015     10.90217      7.38345         0.024400     -0.058435     -0.016827
     -3.04697      7.96232     10.38704         0.011279     -0.043768      0.037434
      1.57955      2.53537      1.65904         0.035988     -0.023392     -0.015026
     10.85303      0.12057      1.72651         0.020270     -0.044562      0.001137
      8.37615      6.71814      2.95236         0.062244     -0.099468     -0.114485
      3.78603      4.09142      5.99604         0.019764      0.015450      0.028718
     11.66354      1.25639      2.31672         0.010749      0.026184      0.012422
     -2.24725      9.13893     11.03847         0.010802      0.014450      0.030461
      0.22155      5.84287     10.76346         0.012864     -0.002669      0.000778
     -1.97335      6.65774      6.70741        -0.005901      0.019639     -0.014039
      1.81283      6.98468      6.88986        -0.010158     -0.001444     -0.012923
      7.07004      2.01247      6.45958         0.011479     -0.002915      0.029835
      4.89684     10.76558     11.24298        -0.005382      0.005412     -0.017146
      7.01618      9.67957      1.92495         0.034519      0.006041      0.011844
     -4.84761     10.92674     11.53250        -0.001388     -0.006987     -0.007353
      8.85705      2.89357      2.58492        -0.002550      0.018223     -0.024418
      4.60052      5.27184      6.60217        -0.024767     -0.023489     -0.000559
      5.04474      2.52286      2.36543        -0.022976      0.012270     -0.006244
      2.26023      9.22815     11.02959         0.021841     -0.034064     -0.006418
      0.16507     10.82060      6.75484        -0.016604      0.006215     -0.015063
      9.23958      5.18719      6.69901        -0.009118      0.004074      0.018708
      0.11697      2.57437     11.06750         0.033478      0.018749     -0.015452
      2.16931      1.17369      2.06512        -0.003638      0.017700      0.060409
      6.98499      6.65996      2.30917         0.001200      0.005329     -0.004522
     11.53138      4.06778      2.08788         0.028966     -0.006964     -0.009226
     -2.58177     11.70822     10.75904        -0.010039     -0.000261      0.015425
     -1.93451      3.98136     11.31921        -0.021349     -0.029376      0.028326
     -2.31841      4.16743      6.59082         0.026442      0.021435      0.013863
      4.45993      7.90550      6.34302         0.003137      0.005708     -0.006875
      4.87871      0.16033      7.06336        -0.015971     -0.022674      0.012900
      4.58671      8.26943     11.03862        -0.005695     -0.012536     -0.000018
      4.74894      8.01120      2.46962         0.021412      0.012080     -0.010140
      4.73814      0.02939      2.38183         0.004804     -0.007318      0.017515
     -4.52966      7.99091      6.60564         0.017092      0.010023      0.014077
      2.37359      4.24296     11.18413         0.009626      0.017570      0.020703
      2.42931      3.65725      2.23874         0.000660      0.021606     -0.007270
      9.28808      0.09799     11.24227         0.019606      0.003010      0.004406
      8.94223      8.16072      2.58692         0.005016      0.030458      0.011337
      9.06911      0.29501      7.02746         0.013067     -0.001188      0.005538
      2.30302      4.36410      6.35636         0.008594     -0.020289     -0.010778
     -4.51227      8.16552     10.75451        -0.022712     -0.015618     -0.007002
      9.36691      0.27226      2.18284        -0.011880      0.005508     -0.006377
      0.17809      2.64758      2.22014         0.016920      0.004829      0.036491
     -0.14217     10.71018     11.20826        -0.008657     -0.005817      0.017311
     -2.53375      6.67610     11.00120        -0.018572      0.026763      0.026432
     -0.05873      5.05954      6.88144        -0.012170     -0.009522     -0.023287
      2.44177      9.84333      6.74264        -0.018846     -0.006203     -0.002541
      4.25677      2.81814      6.65348         0.016478     -0.019956     -0.002275
      6.82759      9.18620     11.40308         0.034312     -0.006701     -0.013519
      4.42128     10.79169      2.26205        -0.017458      0.025383     -0.002540
      2.61447      1.34030     11.22787        -0.018193      0.027619     -0.035804
      9.27854      5.70469      2.31021        -0.067759      0.092502      0.036357
      6.79363      6.64423      6.72916         0.037272     -0.003805      0.030918
      6.97580      0.97937      2.65668         0.003929      0.018911     -0.018359
     -2.09098      9.49634      6.57175        -0.004811     -0.003001     -0.007960
      2.67446      6.77620     10.76722        -0.005808     -0.013618      0.009465
      4.72431      5.35628      2.14062        -0.008902     -0.018379     -0.017533
     11.76168      1.55217     11.16822        -0.007410     -0.001791     -0.023700
     -4.48750     10.40935      1.86127        -0.006331      0.011289      0.005434
      9.65239      2.72634      6.50907        -0.011907     -0.031832      0.025227
     -1.19828      2.47222     13.17699         0.004451     -0.001006     -0.002195
     -1.33995     10.40938      8.88672         0.001539     -0.015168      0.008061
     -1.69805      5.18891      8.77039         0.009958      0.017587     -0.029220
      3.29872      8.34069      8.90715         0.000240     -0.005106      0.009122
      5.27929      1.23749      4.49507         0.006555      0.007785      0.052137
      5.13907      9.26801     13.24945        -0.001400      0.003343     -0.085644
     -3.27318     12.04687     13.12034        -0.028108      0.034231     -0.017780
     10.22590      4.24619      4.58396        -0.021996     -0.007406      0.031197
      5.49755      6.39656      4.43382         0.012987     -0.017815     -0.010390
     -2.83915      7.99186      8.90086         0.003848     -0.001284     -0.026405
      1.80376      5.15476      8.79930         0.006151     -0.006627     -0.013796
      3.93104      4.03351      4.50554        -0.001563     -0.002539     -0.011101
     10.89321      0.11038      0.21852         0.011953     -0.004726      0.013357
      8.62101      8.81261      0.20220        -0.014007      0.009265      0.041647
      8.77164      1.14120      4.58141        -0.021319      0.018563     -0.048984
      1.50531     10.77391      8.87459        -0.001649     -0.000085     -0.024925
      1.58779      2.63876      0.14450        -0.009930     -0.054422      0.023502
      8.35316      6.62392      4.43933        -0.008583     -0.011639      0.074164
 -----------------------------------------------------------------------------------
    total drift:                                0.152071      0.163651     -0.250672


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10699015 eV

  energy  without entropy=    -1006.10699015  energy(sigma->0) =    -1006.10699015
 
 d Force = 0.6355595E-03[-0.169E-02, 0.296E-02]  d Energy = 0.7742076E-03-0.139E-03
 d Force = 0.7512001E+01[ 0.752E+01, 0.751E+01]  d Ewald  = 0.9609144E+01-0.210E+01


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


    POTLOK:  cpu time      2.3003: real time      2.3068


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


 stress matrix after NEB project (eV)
      0.15066      0.23025      0.13638
      0.23005      0.05304     -0.12260
      0.13659     -0.12523     -0.14163
  FORCES: max atom, RMS     0.163936    0.045738
  FORCE total and by dimension    0.477523    0.114485
  Stress total and by dimension    0.468482    0.230248
 Conjugate gradient step on ions:
 trial-energy change:   -0.000774  1 .order   -0.000675   -0.003015    0.001664
  (g-gl).g = 0.372E-02      g.g   = 0.349E-02  gl.gl    = 0.663E-02
 g(Force)  = 0.347E-02   g(Stress)= 0.245E-04 ortho     =-0.226E-03
 gamma     =   0.56079
 trial     =   0.89539
 opt step  =   0.60193  (harmonic =   0.57695) maximal distance =0.00226089
 next E    = -1006.107259   (d E  =  -0.00104)


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


    WAVPRE:  cpu time      0.0188: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43037.91 KBytes
  max/ min on nodes  :       1520.73        913.23

    ORTHCH:  cpu time      0.1592: real time      0.1596
    POTLOK:  cpu time      2.2737: real time      2.2799
    EDDIAG:  cpu time      0.4785: real time      0.4798
     LOOP+:  cpu time    522.8757: real time    524.4017


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.4023: real time      2.4093
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4096: real time      2.4167

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.1057328E-02  (-0.1717604E-01)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053034 magnetization       0.0179231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61892.14133411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21857519
  PAW double counting   =     84680.55192856   -92114.10553686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.60123686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10593292 eV

  energy without entropy =    -1006.10593292  energy(sigma->0) =    -1006.10593292


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




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


    TRIAL :  cpu time      3.0735: real time      3.0822
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0747: real time      3.0835

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1550248E-02  (-0.1550247E-02)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053034 magnetization       0.0179231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61892.14133411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21857519
  PAW double counting   =     84680.55192856   -92114.10553686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.60278711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10748317 eV

  energy without entropy =    -1006.10748317  energy(sigma->0) =    -1006.10748317


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




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


    TRIAL :  cpu time      3.1451: real time      3.1541
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1461: real time      3.1555

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.6001772E-04  (-0.6001665E-04)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053034 magnetization       0.0179231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61892.14133411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21857519
  PAW double counting   =     84680.55192856   -92114.10553686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.60284712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10754318 eV

  energy without entropy =    -1006.10754318  energy(sigma->0) =    -1006.10754318


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2423: real time      3.2514
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2437: real time      3.2530

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.5463080E-05  (-0.5464480E-05)
 number of electron     771.0000120 magnetization      -1.0000001
 augmentation part      164.2053034 magnetization       0.0179231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61892.14133411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21857519
  PAW double counting   =     84680.55192856   -92114.10553686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.60285259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10754865 eV

  energy without entropy =    -1006.10754865  energy(sigma->0) =    -1006.10754865


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




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


    TRIAL :  cpu time      3.0552: real time      3.0640
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1349: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      3.1917: real time      3.2012

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.9438518E-06  (-0.9435390E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1987063 magnetization       0.0183091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61892.14133411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21857519
  PAW double counting   =     84680.55192856   -92114.10553686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.60285353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10754959 eV

  energy without entropy =    -1006.10754959  energy(sigma->0) =    -1006.10754959


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4184
    SETDIJ:  cpu time      1.7811: real time      1.7860
    TRIAL :  cpu time      1.8366: real time      1.8421
    CORREC:  cpu time      3.2518: real time      3.2610
    CHARGE:  cpu time      0.1701: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.4577: real time      7.4796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4877440E-03  (-0.4841846E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1969965 magnetization       0.0183575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61897.84610748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54257969
  PAW double counting   =     84673.96014747   -92107.04447030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69088238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10706185 eV

  energy without entropy =    -1006.10706185  energy(sigma->0) =    -1006.10706185


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4842: real time      0.4856
    SETDIJ:  cpu time      1.8645: real time      1.8695
    TRIAL :  cpu time      1.7066: real time      1.7118
    CORREC:  cpu time      3.1486: real time      3.1575
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3420: real time      7.3630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4959952E-04  (-0.1587861E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1969745 magnetization       0.0183675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61897.40512842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52241124
  PAW double counting   =     84673.77077433   -92106.70286900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.26397075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10711145 eV

  energy without entropy =    -1006.10711145  energy(sigma->0) =    -1006.10711145


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4190
    SETDIJ:  cpu time      1.8593: real time      1.8644
    TRIAL :  cpu time      1.7035: real time      1.7085
    CORREC:  cpu time      3.1679: real time      3.1771
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2866: real time      7.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696582E-04  (-0.7374779E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1970611 magnetization       0.0183576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61897.17504386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50674807
  PAW double counting   =     84674.24338688   -92107.21607786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.43781280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10712841 eV

  energy without entropy =    -1006.10712841  energy(sigma->0) =    -1006.10712841


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4177
    SETDIJ:  cpu time      1.8797: real time      1.8848
    TRIAL :  cpu time      1.7818: real time      1.7872
    CORREC:  cpu time      3.1881: real time      3.1968
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4045: real time      7.4255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5111389E-05  (-0.6800297E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1966628 magnetization       0.0183556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61897.12183056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50162486
  PAW double counting   =     84674.52141587   -92107.53273663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.44727821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10713352 eV

  energy without entropy =    -1006.10713352  energy(sigma->0) =    -1006.10713352


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4280: real time      0.4293
    SETDIJ:  cpu time      1.8616: real time      1.8665
    TRIAL :  cpu time      1.8025: real time      1.8079
    CORREC:  cpu time      3.2497: real time      3.2592
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4864: real time      7.5082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6008020E-05  (-0.5188845E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1964538 magnetization       0.0183504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.97748180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49260042
  PAW double counting   =     84674.72962198   -92107.73926441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.58428687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10713953 eV

  energy without entropy =    -1006.10713953  energy(sigma->0) =    -1006.10713953


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4852
    SETDIJ:  cpu time      1.8493: real time      1.8544
    TRIAL :  cpu time      1.7144: real time      1.7197
    CORREC:  cpu time      3.1261: real time      3.1349
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3132: real time      7.3342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4173140E-05  (-0.4679896E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1961802 magnetization       0.0183465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.88598290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48624190
  PAW double counting   =     84674.93167477   -92107.95298972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.65775891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10714371 eV

  energy without entropy =    -1006.10714371  energy(sigma->0) =    -1006.10714371


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4233
    SETDIJ:  cpu time      1.8507: real time      1.8559
    TRIAL :  cpu time      1.6962: real time      1.7013
    CORREC:  cpu time      3.1529: real time      3.1620
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.2764: real time      7.2976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4085072E-05  (-0.4090658E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1959441 magnetization       0.0183428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.78675546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47972726
  PAW double counting   =     84675.10746369   -92108.13342113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.74583329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10714779 eV

  energy without entropy =    -1006.10714779  energy(sigma->0) =    -1006.10714779


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4185
    SETDIJ:  cpu time      1.8437: real time      1.8489
    TRIAL :  cpu time      1.9663: real time      1.9721
    CORREC:  cpu time      3.1706: real time      3.1796
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5374: real time      7.5591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3676192E-05  (-0.3802651E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1957085 magnetization       0.0183391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.69929781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47389192
  PAW double counting   =     84675.27215376   -92108.30405761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.82151288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10715147 eV

  energy without entropy =    -1006.10715147  energy(sigma->0) =    -1006.10715147


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4184
    SETDIJ:  cpu time      1.8702: real time      1.8754
    TRIAL :  cpu time      1.7806: real time      1.7860
    CORREC:  cpu time      3.2743: real time      3.2837
    CHARGE:  cpu time      0.1610: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.5044: real time      7.5261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3722729E-05  (-0.3592394E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1954851 magnetization       0.0183352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.61279204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46816750
  PAW double counting   =     84675.42933889   -92108.46625783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.89728286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10715519 eV

  energy without entropy =    -1006.10715519  energy(sigma->0) =    -1006.10715519


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4810
    SETDIJ:  cpu time      1.8587: real time      1.8638
    TRIAL :  cpu time      1.7085: real time      1.7130
    CORREC:  cpu time      3.1261: real time      3.1352
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3127: real time      7.3337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3829875E-05  (-0.3578869E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1952626 magnetization       0.0183307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.52788030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46254085
  PAW double counting   =     84675.58403503   -92108.62625889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.97126686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10715902 eV

  energy without entropy =    -1006.10715902  energy(sigma->0) =    -1006.10715902


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4184
    SETDIJ:  cpu time      1.8503: real time      1.8554
    TRIAL :  cpu time      1.7011: real time      1.7062
    CORREC:  cpu time      3.1336: real time      3.1425
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.2452: real time      7.2660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4249116E-05  (-0.3755512E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1950376 magnetization       0.0183250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.43924166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45668215
  PAW double counting   =     84675.74351919   -92108.79130899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.04848510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10716327 eV

  energy without entropy =    -1006.10716327  energy(sigma->0) =    -1006.10716327


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4356
    SETDIJ:  cpu time      1.8467: real time      1.8519
    TRIAL :  cpu time      1.7515: real time      1.7567
    CORREC:  cpu time      3.2032: real time      3.2124
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3741: real time      7.3953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4987407E-05  (-0.4273206E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1947994 magnetization       0.0183172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.34214340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45026674
  PAW double counting   =     84675.91766811   -92108.97196972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.13266114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10716826 eV

  energy without entropy =    -1006.10716826  energy(sigma->0) =    -1006.10716826


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4186
    SETDIJ:  cpu time      1.8658: real time      1.8709
    TRIAL :  cpu time      1.7858: real time      1.7910
    CORREC:  cpu time      3.2407: real time      3.2501
    CHARGE:  cpu time      0.1772: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      7.4879: real time      7.5097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6306305E-05  (-0.5721057E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1945358 magnetization       0.0183054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.22606444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44261144
  PAW double counting   =     84676.12433494   -92109.18688426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.23284339
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10717456 eV

  energy without entropy =    -1006.10717456  energy(sigma->0) =    -1006.10717456


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4910: real time      0.4924
    SETDIJ:  cpu time      1.9052: real time      1.9105
    TRIAL :  cpu time      1.7054: real time      1.7104
    CORREC:  cpu time      3.1283: real time      3.1374
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3685: real time      7.3899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9096169E-05  (-0.6112410E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1943981 magnetization       0.0182919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61896.06285016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43184792
  PAW double counting   =     84676.41522513   -92109.49092859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.37214912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10718366 eV

  energy without entropy =    -1006.10718366  energy(sigma->0) =    -1006.10718366


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4166
    SETDIJ:  cpu time      1.8642: real time      1.8694
    TRIAL :  cpu time      1.6990: real time      1.7039
    CORREC:  cpu time      3.1286: real time      3.1374
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.2517: real time      7.2726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5828901E-05  (-0.2001020E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1940051 magnetization       0.0182410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.89305047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42072100
  PAW double counting   =     84676.71193137   -92109.80298632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.51547622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10718949 eV

  energy without entropy =    -1006.10718949  energy(sigma->0) =    -1006.10718949


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4784
    SETDIJ:  cpu time      1.8762: real time      1.8814
    TRIAL :  cpu time      1.8892: real time      1.8949
    CORREC:  cpu time      3.1881: real time      3.1971
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5692: real time      7.5909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2038149E-04  (-0.2065501E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1941990 magnetization       0.0182359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.26704268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37958632
  PAW double counting   =     84677.82038952   -92110.97236584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.03944834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10720987 eV

  energy without entropy =    -1006.10720987  energy(sigma->0) =    -1006.10720987


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4295
    SETDIJ:  cpu time      1.8727: real time      1.8777
    TRIAL :  cpu time      1.8433: real time      1.8489
    CORREC:  cpu time      2.7750: real time      2.7828
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.0788: real time      7.0990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2137560E-05  ( 0.1079096E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1946639 magnetization       0.0182293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.23224716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37723880
  PAW double counting   =     84677.89495945   -92111.05593005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06290419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10721201 eV

  energy without entropy =    -1006.10721201  energy(sigma->0) =    -1006.10721201


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4640
    SETDIJ:  cpu time      1.8461: real time      1.8512
    TRIAL :  cpu time      1.7972: real time      1.8023
    CORREC:  cpu time      3.1250: real time      3.1339
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3688: real time      7.3903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4252812E-05  (-0.2139404E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1949240 magnetization       0.0182287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.21239159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37591967
  PAW double counting   =     84677.94745383   -92111.12046920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06940012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10721626 eV

  energy without entropy =    -1006.10721626  energy(sigma->0) =    -1006.10721626


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4185
    SETDIJ:  cpu time      1.8722: real time      1.8774
    TRIAL :  cpu time      1.7041: real time      1.7093
    CORREC:  cpu time      2.6308: real time      2.6380
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      6.7819: real time      6.8008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050409E-05  ( 0.9179834E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1953790 magnetization       0.0182282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.22795932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37706758
  PAW double counting   =     84677.91783930   -92111.09229306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.05354397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10721831 eV

  energy without entropy =    -1006.10721831  energy(sigma->0) =    -1006.10721831


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4399
    SETDIJ:  cpu time      1.8508: real time      1.8559
    TRIAL :  cpu time      1.7912: real time      1.7967
    CORREC:  cpu time      3.2115: real time      3.2206
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.4575: real time      7.4790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2552202E-05  (-0.3873135E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1966806 magnetization       0.0182274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.25765984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37902164
  PAW double counting   =     84677.88433470   -92111.06513308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.01945542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722086 eV

  energy without entropy =    -1006.10722086  energy(sigma->0) =    -1006.10722086


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4810
    SETDIJ:  cpu time      1.8448: real time      1.8500
    TRIAL :  cpu time      1.7968: real time      1.8021
    CORREC:  cpu time      3.2625: real time      3.2718
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.5392: real time      7.5606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2413130E-05  (-0.3447211E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1967493 magnetization       0.0182268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.33656852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38398416
  PAW double counting   =     84677.82424038   -92111.02852748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92202297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722327 eV

  energy without entropy =    -1006.10722327  energy(sigma->0) =    -1006.10722327


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4907: real time      0.4921
    SETDIJ:  cpu time      1.9140: real time      1.9193
    TRIAL :  cpu time      1.8314: real time      1.8368
    CORREC:  cpu time      3.1413: real time      3.1502
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5157: real time      7.5375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3407913E-05  (-0.2943158E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1969147 magnetization       0.0182258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.32738711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38348058
  PAW double counting   =     84677.83420303   -92111.03959231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.92960203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722668 eV

  energy without entropy =    -1006.10722668  energy(sigma->0) =    -1006.10722668


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4192
    SETDIJ:  cpu time      1.8666: real time      1.8718
    TRIAL :  cpu time      1.7027: real time      1.7078
    CORREC:  cpu time      3.1085: real time      3.1164
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2341: real time      7.2539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3579626E-06  (-0.5703768E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1972483 magnetization       0.0182246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.31771869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38284729
  PAW double counting   =     84677.85950020   -92111.07041874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93310825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722704 eV

  energy without entropy =    -1006.10722704  energy(sigma->0) =    -1006.10722704


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4281
    SETDIJ:  cpu time      1.8671: real time      1.8723
    TRIAL :  cpu time      1.7974: real time      1.8025
    CORREC:  cpu time      2.6704: real time      2.6778
    CHARGE:  cpu time      0.1523: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      6.9149: real time      6.9350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9548676E-06  ( 0.9299695E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1973695 magnetization       0.0182240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.30198227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38175400
  PAW double counting   =     84677.90696211   -92111.12965299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93598001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722800 eV

  energy without entropy =    -1006.10722800  energy(sigma->0) =    -1006.10722800


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4415
    SETDIJ:  cpu time      1.8477: real time      1.8526
    TRIAL :  cpu time      1.8083: real time      1.8138
    CORREC:  cpu time      2.6776: real time      2.6850
    CHARGE:  cpu time      0.1436: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      6.9185: real time      6.9384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6345799E-06  ( 0.1646416E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1974892 magnetization       0.0182245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.29403137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38126877
  PAW double counting   =     84677.92105836   -92111.14734753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.93984800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722863 eV

  energy without entropy =    -1006.10722863  energy(sigma->0) =    -1006.10722863


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4470
    SETDIJ:  cpu time      1.8575: real time      1.8624
    TRIAL :  cpu time      1.8409: real time      1.8462
    CORREC:  cpu time      2.7207: real time      2.7281
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.0028: real time      7.0223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5847396E-06  ( 0.2323083E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1975969 magnetization       0.0182252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.28785387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38085236
  PAW double counting   =     84677.93615168   -92111.16652104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94152949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722921 eV

  energy without entropy =    -1006.10722921  energy(sigma->0) =    -1006.10722921


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4156
    SETDIJ:  cpu time      1.8697: real time      1.8747
    TRIAL :  cpu time      1.7043: real time      1.7096
    CORREC:  cpu time      2.6658: real time      2.6731
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.7924: real time      6.8117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5623297E-06  ( 0.2026013E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1978870 magnetization       0.0182256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.28193060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38046434
  PAW double counting   =     84677.95059600   -92111.18453892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94349175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722978 eV

  energy without entropy =    -1006.10722978  energy(sigma->0) =    -1006.10722978


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4171
    SETDIJ:  cpu time      1.8623: real time      1.8675
    TRIAL :  cpu time      1.7649: real time      1.7703
    CORREC:  cpu time      2.6832: real time      2.6909
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      6.8901: real time      6.9101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130488E-05  ( 0.1365062E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1979690 magnetization       0.0182263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.26536485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37938324
  PAW double counting   =     84677.99010829   -92111.23360517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.94942457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723191 eV

  energy without entropy =    -1006.10723191  energy(sigma->0) =    -1006.10723191


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4400
    SETDIJ:  cpu time      1.8543: real time      1.8595
    TRIAL :  cpu time      1.7943: real time      1.7997
    CORREC:  cpu time      2.6545: real time      2.6608
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.8831: real time      6.9020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5502370E-06  ( 0.1420017E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1981361 magnetization       0.0182266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.25986585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37902641
  PAW double counting   =     84678.00133240   -92111.24749272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95190385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723246 eV

  energy without entropy =    -1006.10723246  energy(sigma->0) =    -1006.10723246


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4788: real time      0.4799
    SETDIJ:  cpu time      1.9213: real time      1.9258
    TRIAL :  cpu time      1.8938: real time      1.8986
    CORREC:  cpu time      2.7558: real time      2.7633
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.2016: real time      7.2205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036969E-05  ( 0.3115255E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1982051 magnetization       0.0182269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.24954761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37834886
  PAW double counting   =     84678.02499029   -92111.27677430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95592189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723349 eV

  energy without entropy =    -1006.10723349  energy(sigma->0) =    -1006.10723349


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4191
    SETDIJ:  cpu time      1.8599: real time      1.8651
    TRIAL :  cpu time      1.7003: real time      1.7054
    CORREC:  cpu time      2.6649: real time      2.6725
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      6.7809: real time      6.8004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4065078E-06  ( 0.1703673E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1983229 magnetization       0.0182275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.24493733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37805996
  PAW double counting   =     84678.03493015   -92111.28895272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.95800512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723390 eV

  energy without entropy =    -1006.10723390  energy(sigma->0) =    -1006.10723390


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4200
    SETDIJ:  cpu time      1.8642: real time      1.8694
    TRIAL :  cpu time      1.7030: real time      1.7079
    CORREC:  cpu time      2.6642: real time      2.6714
    CHARGE:  cpu time      0.1538: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      6.8050: real time      6.8246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5870097E-06  ( 0.3248906E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1983801 magnetization       0.0182288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.23684485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37754259
  PAW double counting   =     84678.05230610   -92111.31023985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96166963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723449 eV

  energy without entropy =    -1006.10723449  energy(sigma->0) =    -1006.10723449


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4414
    SETDIJ:  cpu time      1.9262: real time      1.9314
    TRIAL :  cpu time      1.8076: real time      1.8131
    CORREC:  cpu time      2.6895: real time      2.6971
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.0023: real time      7.0222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053865E-06  ( 0.1937370E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1984325 magnetization       0.0182293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.23263004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37726492
  PAW double counting   =     84678.06072988   -92111.32063917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96363153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723479 eV

  energy without entropy =    -1006.10723479  energy(sigma->0) =    -1006.10723479


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4167: real time      0.4178
    SETDIJ:  cpu time      1.8872: real time      1.8924
    TRIAL :  cpu time      1.7866: real time      1.7920
    CORREC:  cpu time     12.8514: real time     12.8882
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time     17.0812: real time     17.1301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2225570E-06  (-0.1094728E-08)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1987601 magnetization       0.0182350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.22847602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37700394
  PAW double counting   =     84678.06864347   -92111.33024661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.96583095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723502 eV

  energy without entropy =    -1006.10723502  energy(sigma->0) =    -1006.10723502


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4196
    SETDIJ:  cpu time      1.8711: real time      1.8763
    TRIAL :  cpu time      1.7226: real time      1.7279
    CORREC:  cpu time      3.2079: real time      3.2169
    CHARGE:  cpu time      0.1423: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3634: real time      7.3849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4881731E-06  (-0.7308647E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1987651 magnetization       0.0182336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.20640390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37553030
  PAW double counting   =     84678.12235036   -92111.39565284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97473057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723550 eV

  energy without entropy =    -1006.10723550  energy(sigma->0) =    -1006.10723550


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4402
    SETDIJ:  cpu time      1.8811: real time      1.8861
    TRIAL :  cpu time      1.7964: real time      1.8018
    CORREC:  cpu time      3.2503: real time      3.2598
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.5076: real time      7.5296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7814670E-06  (-0.1172126E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1988009 magnetization       0.0182343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.20235882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37534057
  PAW double counting   =     84678.12215230   -92111.39474444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97929705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723629 eV

  energy without entropy =    -1006.10723629  energy(sigma->0) =    -1006.10723629


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4645
    SETDIJ:  cpu time      2.0527: real time      2.0580
    TRIAL :  cpu time      1.9122: real time      1.9173
    CORREC:  cpu time     12.6561: real time     12.6922
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time     17.2332: real time     17.2817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191074E-06  ( 0.7659242E-08)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.1994823 magnetization       0.0182450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.20019326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37519292
  PAW double counting   =     84678.12746093   -92111.40141947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.97994868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723640 eV

  energy without entropy =    -1006.10723640  energy(sigma->0) =    -1006.10723640


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4189
    SETDIJ:  cpu time      1.8508: real time      1.8560
    TRIAL :  cpu time      1.8404: real time      1.8460
    CORREC:  cpu time      3.2209: real time      3.2300
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.4846: real time      7.5059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6370974E-06  (-0.9566199E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2106203 magnetization       0.0184076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61895.14881947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37187788
  PAW double counting   =     84678.23190892   -92111.52977525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00410027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723704 eV

  energy without entropy =    -1006.10723704  energy(sigma->0) =    -1006.10723704


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4363
    SETDIJ:  cpu time      1.8540: real time      1.8592
    TRIAL :  cpu time      1.7024: real time      1.7073
    CORREC:  cpu time      3.2996: real time      3.3093
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.4465: real time      7.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8714499E-04  (-0.2545474E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2105735 magnetization       0.0184089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.21928459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31356152
  PAW double counting   =     84679.91459268   -92113.58219199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.50549866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10714990 eV

  energy without entropy =    -1006.10714990  energy(sigma->0) =    -1006.10714990


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4646
    SETDIJ:  cpu time      1.8730: real time      1.8783
    TRIAL :  cpu time      1.9007: real time      1.9065
    CORREC:  cpu time      3.2153: real time      3.2243
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.5899: real time      7.6122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2638884E-04  (-0.5474250E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2105137 magnetization       0.0184146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.22594649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31407621
  PAW double counting   =     84679.87830202   -92113.54363176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.50164742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10717629 eV

  energy without entropy =    -1006.10717629  energy(sigma->0) =    -1006.10717629


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4370
    SETDIJ:  cpu time      1.8781: real time      1.8835
    TRIAL :  cpu time      1.7040: real time      1.7092
    CORREC:  cpu time      3.1376: real time      3.1465
    CHARGE:  cpu time      0.1692: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      7.3257: real time      7.3473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6559421E-05  (-0.1101714E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2101795 magnetization       0.0184341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.23954422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31501563
  PAW double counting   =     84679.82139155   -92113.48441583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.49130113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10718285 eV

  energy without entropy =    -1006.10718285  energy(sigma->0) =    -1006.10718285


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4263
    SETDIJ:  cpu time      1.8612: real time      1.8663
    TRIAL :  cpu time      1.7485: real time      1.7537
    CORREC:  cpu time      3.2012: real time      3.2116
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.3920: real time      7.4144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120903E-04  (-0.3345140E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2089473 magnetization       0.0184584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.32031328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32058514
  PAW double counting   =     84679.47925226   -92113.12984923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.42854010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10719405 eV

  energy without entropy =    -1006.10719405  energy(sigma->0) =    -1006.10719405


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4323: real time      0.4336
    SETDIJ:  cpu time      1.8527: real time      1.8579
    TRIAL :  cpu time      1.7314: real time      1.7364
    CORREC:  cpu time      3.1536: real time      3.1627
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.3244: real time      7.3457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2765554E-04  (-0.1356576E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2084053 magnetization       0.0184706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.58715879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33929892
  PAW double counting   =     84678.30767276   -92111.90910443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.22960132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10722171 eV

  energy without entropy =    -1006.10722171  energy(sigma->0) =    -1006.10722171


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4749
    SETDIJ:  cpu time      1.8876: real time      1.8927
    TRIAL :  cpu time      1.8783: real time      1.8839
    CORREC:  cpu time      3.2562: real time      3.2656
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.6365: real time      7.6583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403768E-04  (-0.3497873E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2081293 magnetization       0.0184650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.73037188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34872983
  PAW double counting   =     84677.79810210   -92111.38366104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11170591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723575 eV

  energy without entropy =    -1006.10723575  energy(sigma->0) =    -1006.10723575


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4406
    SETDIJ:  cpu time      1.8566: real time      1.8610
    TRIAL :  cpu time      1.7479: real time      1.7525
    CORREC:  cpu time      3.1253: real time      3.1346
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3082: real time      7.3279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803616E-05  (-0.8496876E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2080624 magnetization       0.0184663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.74790881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35022084
  PAW double counting   =     84677.68664121   -92111.25858666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10927628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723855 eV

  energy without entropy =    -1006.10723855  energy(sigma->0) =    -1006.10723855


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4157: real time      0.4168
    SETDIJ:  cpu time      1.8538: real time      1.8582
    TRIAL :  cpu time      1.8050: real time      1.8098
    CORREC:  cpu time      3.2198: real time      3.2289
    CHARGE:  cpu time      0.1727: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      7.4682: real time      7.4884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4540198E-07  (-0.1015688E-05)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2078990 magnetization       0.0184641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.76357094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35094115
  PAW double counting   =     84677.69671891   -92111.26954814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.09345073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723860 eV

  energy without entropy =    -1006.10723860  energy(sigma->0) =    -1006.10723860


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4247
    SETDIJ:  cpu time      1.8688: real time      1.8738
    TRIAL :  cpu time      1.7008: real time      1.7060
    CORREC:  cpu time      3.2441: real time      3.2532
    CHARGE:  cpu time      0.1595: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.3975: real time      7.4193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5471520E-06  (-0.8486031E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2077575 magnetization       0.0184570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.76983411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35117195
  PAW double counting   =     84677.72568965   -92111.29389413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.09204366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723914 eV

  energy without entropy =    -1006.10723914  energy(sigma->0) =    -1006.10723914


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4873
    SETDIJ:  cpu time      1.8542: real time      1.8594
    TRIAL :  cpu time      1.8727: real time      1.8784
    CORREC:  cpu time      3.2141: real time      3.2232
    CHARGE:  cpu time      0.1365: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.5648: real time      7.5868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8322968E-06  (-0.4614105E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2077149 magnetization       0.0184564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.75937762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35063971
  PAW double counting   =     84677.74912685   -92111.30960495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10969511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723998 eV

  energy without entropy =    -1006.10723998  energy(sigma->0) =    -1006.10723998


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8587: real time      1.8637
    TRIAL :  cpu time      1.7951: real time      1.8006
    CORREC:  cpu time      3.1500: real time      3.1590
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3611: real time      7.3826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7005292E-07  (-0.3002283E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2076900 magnetization       0.0184558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.76594216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35079588
  PAW double counting   =     84677.78663563   -92111.34816331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10223710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723991 eV

  energy without entropy =    -1006.10723991  energy(sigma->0) =    -1006.10723991


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4157: real time      0.4167
    SETDIJ:  cpu time      1.8450: real time      1.8502
    TRIAL :  cpu time      1.8864: real time      1.8920
    CORREC:  cpu time      3.1932: real time      3.2022
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.4961: real time      7.5174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186869E-08  (-0.1967257E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2076439 magnetization       0.0184533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.76929553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35088209
  PAW double counting   =     84677.80538274   -92111.36721800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.09866236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723991 eV

  energy without entropy =    -1006.10723991  energy(sigma->0) =    -1006.10723991


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4235: real time      0.4246
    SETDIJ:  cpu time      1.8549: real time      1.8601
    TRIAL :  cpu time      1.7512: real time      1.7566
    CORREC:  cpu time      3.2599: real time      3.2690
    CHARGE:  cpu time      0.1654: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.4560: real time      7.4778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4800677E-07  (-0.1415150E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2076156 magnetization       0.0184518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.76874376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35082005
  PAW double counting   =     84677.81863496   -92111.37877384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10084842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723986 eV

  energy without entropy =    -1006.10723986  energy(sigma->0) =    -1006.10723986


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4908
    SETDIJ:  cpu time      1.8793: real time      1.8845
    TRIAL :  cpu time      1.8629: real time      1.8686
    CORREC:  cpu time      3.2265: real time      3.2356
    CHARGE:  cpu time      0.1375: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.5972: real time      7.6188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1340522E-06  (-0.1268066E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2075834 magnetization       0.0184500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77001398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35083980
  PAW double counting   =     84677.83050528   -92111.39015213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10008985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723973 eV

  energy without entropy =    -1006.10723973  energy(sigma->0) =    -1006.10723973


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      1.8434: real time      1.8483
    TRIAL :  cpu time      1.7056: real time      1.7109
    CORREC:  cpu time      3.1321: real time      3.1410
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2378: real time      7.2589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1496373E-06  (-0.1120823E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2075537 magnetization       0.0184484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77039119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35082763
  PAW double counting   =     84677.84040272   -92111.39915368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10059622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723958 eV

  energy without entropy =    -1006.10723958  energy(sigma->0) =    -1006.10723958


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4372
    SETDIJ:  cpu time      1.8702: real time      1.8753
    TRIAL :  cpu time      1.7843: real time      1.7897
    CORREC:  cpu time      3.2043: real time      3.2134
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4411: real time      7.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1718436E-06  (-0.1037791E-06)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2075238 magnetization       0.0184468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77093548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35082521
  PAW double counting   =     84677.84947312   -92111.40747921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10079420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723941 eV

  energy without entropy =    -1006.10723941  energy(sigma->0) =    -1006.10723941


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4390
    SETDIJ:  cpu time      1.8579: real time      1.8631
    TRIAL :  cpu time      1.7826: real time      1.7879
    CORREC:  cpu time      3.1417: real time      3.1509
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3634: real time      7.3848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1812587E-06  (-0.9747121E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2074936 magnetization       0.0184453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77137399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35082058
  PAW double counting   =     84677.85784660   -92111.41507225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10113132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723922 eV

  energy without entropy =    -1006.10723922  energy(sigma->0) =    -1006.10723922


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4887: real time      0.4901
    SETDIJ:  cpu time      1.8358: real time      1.8410
    TRIAL :  cpu time      1.8590: real time      1.8644
    CORREC:  cpu time      3.2784: real time      3.2879
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.6004: real time      7.6223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1867884E-06  (-0.9283173E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2074627 magnetization       0.0184437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77180451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35081733
  PAW double counting   =     84677.86575441   -92111.42219558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10148184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723904 eV

  energy without entropy =    -1006.10723904  energy(sigma->0) =    -1006.10723904


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




--------------------------------------- Iteration      5(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4204
    SETDIJ:  cpu time      1.8499: real time      1.8551
    TRIAL :  cpu time      1.7019: real time      1.7069
    CORREC:  cpu time      3.1161: real time      3.1250
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2252: real time      7.2463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1888257E-06  (-0.8917465E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2074310 magnetization       0.0184421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77222018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35081505
  PAW double counting   =     84677.87329660   -92111.42892826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10187321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723885 eV

  energy without entropy =    -1006.10723885  energy(sigma->0) =    -1006.10723885


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




--------------------------------------- Iteration      5(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4197
    SETDIJ:  cpu time      1.8530: real time      1.8580
    TRIAL :  cpu time      1.7522: real time      1.7575
    CORREC:  cpu time      3.1892: real time      3.1982
    CHARGE:  cpu time      0.1621: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.3759: real time      7.3975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1885637E-06  (-0.8571793E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2073985 magnetization       0.0184404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77263970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35081447
  PAW double counting   =     84677.88054698   -92111.43534036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10229120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723866 eV

  energy without entropy =    -1006.10723866  energy(sigma->0) =    -1006.10723866


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




--------------------------------------- Iteration      5(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4445
    SETDIJ:  cpu time      1.8450: real time      1.8502
    TRIAL :  cpu time      1.8049: real time      1.8104
    CORREC:  cpu time      3.2094: real time      3.2184
    CHARGE:  cpu time      0.1653: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.4693: real time      7.4904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1867447E-06  (-0.8208912E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2073653 magnetization       0.0184387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77306935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35081588
  PAW double counting   =     84677.88752377   -92111.44144897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10273095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723847 eV

  energy without entropy =    -1006.10723847  energy(sigma->0) =    -1006.10723847


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




--------------------------------------- Iteration      5(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4939
    SETDIJ:  cpu time      1.9361: real time      1.9412
    TRIAL :  cpu time      1.7899: real time      1.7954
    CORREC:  cpu time      3.2119: real time      3.2210
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5682: real time      7.5902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1836015E-06  (-0.7794114E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2073318 magnetization       0.0184370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77351505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35081959
  PAW double counting   =     84677.89422001   -92111.44725138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10318261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723829 eV

  energy without entropy =    -1006.10723829  energy(sigma->0) =    -1006.10723829


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




--------------------------------------- Iteration      5(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.8612: real time      1.8664
    TRIAL :  cpu time      1.7077: real time      1.7129
    CORREC:  cpu time      3.1146: real time      3.1236
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2450: real time      7.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1811859E-06  (-0.7355146E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2072984 magnetization       0.0184352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77398006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35082590
  PAW double counting   =     84677.90059488   -92111.45271552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10363445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723811 eV

  energy without entropy =    -1006.10723811  energy(sigma->0) =    -1006.10723811


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




--------------------------------------- Iteration      5(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4180
    SETDIJ:  cpu time      1.8575: real time      1.8627
    TRIAL :  cpu time      1.7252: real time      1.7304
    CORREC:  cpu time      3.1741: real time      3.1830
    CHARGE:  cpu time      0.1444: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.3191: real time      7.3406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1781882E-06  (-0.6946213E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2072650 magnetization       0.0184333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77446684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35083502
  PAW double counting   =     84677.90661426   -92111.45781493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10407659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723793 eV

  energy without entropy =    -1006.10723793  energy(sigma->0) =    -1006.10723793


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




--------------------------------------- Iteration      5(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4474
    SETDIJ:  cpu time      1.8857: real time      1.8908
    TRIAL :  cpu time      1.8019: real time      1.8070
    CORREC:  cpu time      3.1393: real time      3.1480
    CHARGE:  cpu time      0.1651: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.4393: real time      7.4605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1768058E-06  (-0.6550528E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2072319 magnetization       0.0184314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77497671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35084691
  PAW double counting   =     84677.91229774   -92111.46257157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10450527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723775 eV

  energy without entropy =    -1006.10723775  energy(sigma->0) =    -1006.10723775


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




--------------------------------------- Iteration      5(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4921: real time      0.4934
    SETDIJ:  cpu time      2.0047: real time      2.0103
    TRIAL :  cpu time      1.8520: real time      1.8574
    CORREC:  cpu time      3.3357: real time      3.3453
    CHARGE:  cpu time      0.1404: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.8264: real time      7.8490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1772860E-06  (-0.6190108E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2071989 magnetization       0.0184294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77550892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35086148
  PAW double counting   =     84677.91765408   -92111.46699796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10491740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723758 eV

  energy without entropy =    -1006.10723758  energy(sigma->0) =    -1006.10723758


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




--------------------------------------- Iteration      5(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4522
    SETDIJ:  cpu time      1.8443: real time      1.8494
    TRIAL :  cpu time      1.7086: real time      1.7139
    CORREC:  cpu time      3.1238: real time      3.1327
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2656: real time      7.2866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1786684E-06  (-0.5863264E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2071663 magnetization       0.0184273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77606418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35087864
  PAW double counting   =     84677.92271400   -92111.47112585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10531115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723740 eV

  energy without entropy =    -1006.10723740  energy(sigma->0) =    -1006.10723740


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




--------------------------------------- Iteration      5(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4198
    SETDIJ:  cpu time      1.8621: real time      1.8673
    TRIAL :  cpu time      1.7160: real time      1.7211
    CORREC:  cpu time      3.1527: real time      3.1616
    CHARGE:  cpu time      0.1412: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.2918: real time      7.3129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1793233E-06  (-0.5586819E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2071337 magnetization       0.0184253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77664110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35089821
  PAW double counting   =     84677.92750421   -92111.47498305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10568664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723722 eV

  energy without entropy =    -1006.10723722  energy(sigma->0) =    -1006.10723722


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




--------------------------------------- Iteration      5(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4368: real time      0.4381
    SETDIJ:  cpu time      1.8672: real time      1.8722
    TRIAL :  cpu time      1.7921: real time      1.7976
    CORREC:  cpu time      3.2357: real time      3.2447
    CHARGE:  cpu time      0.1436: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4770: real time      7.4986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1789303E-06  (-0.5333666E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2071013 magnetization       0.0184232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77724064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35092011
  PAW double counting   =     84677.93206074   -92111.47860295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10604545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723704 eV

  energy without entropy =    -1006.10723704  energy(sigma->0) =    -1006.10723704


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




--------------------------------------- Iteration      5(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4894: real time      0.4907
    SETDIJ:  cpu time      1.8587: real time      1.8638
    TRIAL :  cpu time      1.9026: real time      1.9083
    CORREC:  cpu time      3.2836: real time      3.2930
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.6799: real time      7.7020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1781882E-06  (-0.5110759E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2070690 magnetization       0.0184212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77786003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35094409
  PAW double counting   =     84677.93640364   -92111.48200650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10638921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723686 eV

  energy without entropy =    -1006.10723686  energy(sigma->0) =    -1006.10723686


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




--------------------------------------- Iteration      5(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4190
    SETDIJ:  cpu time      1.8482: real time      1.8534
    TRIAL :  cpu time      1.7087: real time      1.7136
    CORREC:  cpu time      3.1296: real time      3.1418
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2422: real time      7.2665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1767621E-06  (-0.4892638E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2070370 magnetization       0.0184193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77849733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35096990
  PAW double counting   =     84677.94056298   -92111.48522345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10671994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723668 eV

  energy without entropy =    -1006.10723668  energy(sigma->0) =    -1006.10723668


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




--------------------------------------- Iteration      5(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4192
    SETDIJ:  cpu time      1.8564: real time      1.8616
    TRIAL :  cpu time      1.7085: real time      1.7137
    CORREC:  cpu time      3.1834: real time      3.1924
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.3144: real time      7.3353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1753942E-06  (-0.4706240E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2070051 magnetization       0.0184174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77914874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35099729
  PAW double counting   =     84677.94453835   -92111.48825728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10703727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723651 eV

  energy without entropy =    -1006.10723651  energy(sigma->0) =    -1006.10723651


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




--------------------------------------- Iteration      5(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4455
    SETDIJ:  cpu time      1.8767: real time      1.8819
    TRIAL :  cpu time      1.8010: real time      1.8064
    CORREC:  cpu time      3.1742: real time      3.1834
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.4653: real time      7.4872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1735170E-06  (-0.4542598E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2069735 magnetization       0.0184156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.77981166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35102596
  PAW double counting   =     84677.94836436   -92111.49114250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10734364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723634 eV

  energy without entropy =    -1006.10723634  energy(sigma->0) =    -1006.10723634


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




--------------------------------------- Iteration      5(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4880: real time      0.4894
    SETDIJ:  cpu time      1.8741: real time      1.8794
    TRIAL :  cpu time      1.9345: real time      1.9402
    CORREC:  cpu time      3.2624: real time      3.2716
    CHARGE:  cpu time      0.1395: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.6998: real time      7.7219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1708977E-06  (-0.4402369E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2069420 magnetization       0.0184139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78048286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35105559
  PAW double counting   =     84677.95206464   -92111.49390388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10764080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723616 eV

  energy without entropy =    -1006.10723616  energy(sigma->0) =    -1006.10723616


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




--------------------------------------- Iteration      5(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4195
    SETDIJ:  cpu time      1.8604: real time      1.8654
    TRIAL :  cpu time      1.7114: real time      1.7167
    CORREC:  cpu time      3.1196: real time      3.1284
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2484: real time      7.2692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1674489E-06  (-0.4292853E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2069107 magnetization       0.0184122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78116069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35108604
  PAW double counting   =     84677.95564523   -92111.49654798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10792974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723600 eV

  energy without entropy =    -1006.10723600  energy(sigma->0) =    -1006.10723600


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




--------------------------------------- Iteration      5(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4198
    SETDIJ:  cpu time      1.8772: real time      1.8824
    TRIAL :  cpu time      1.7551: real time      1.7601
    CORREC:  cpu time      3.2190: real time      3.2286
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.4268: real time      7.4486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1630833E-06  (-0.4202099E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2068794 magnetization       0.0184105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78184646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35111729
  PAW double counting   =     84677.95913861   -92111.49910525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10821117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723583 eV

  energy without entropy =    -1006.10723583  energy(sigma->0) =    -1006.10723583


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




--------------------------------------- Iteration      5(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4460
    SETDIJ:  cpu time      1.8645: real time      1.8697
    TRIAL :  cpu time      1.7863: real time      1.7916
    CORREC:  cpu time      3.2239: real time      3.2333
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.4893: real time      7.5109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1583976E-06  (-0.4122511E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2068482 magnetization       0.0184088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78253982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35114925
  PAW double counting   =     84677.96255879   -92111.50158942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10848561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723568 eV

  energy without entropy =    -1006.10723568  energy(sigma->0) =    -1006.10723568


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




--------------------------------------- Iteration      5(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4924: real time      0.4939
    SETDIJ:  cpu time      1.8592: real time      1.8643
    TRIAL :  cpu time      1.8681: real time      1.8736
    CORREC:  cpu time      3.2301: real time      3.2391
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6026: real time      7.6246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1533481E-06  (-0.4054667E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2068171 magnetization       0.0184072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78324027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35118185
  PAW double counting   =     84677.96591575   -92111.50401076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10875324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723552 eV

  energy without entropy =    -1006.10723552  energy(sigma->0) =    -1006.10723552


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




--------------------------------------- Iteration      5(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4202
    SETDIJ:  cpu time      1.8447: real time      1.8499
    TRIAL :  cpu time      1.7029: real time      1.7078
    CORREC:  cpu time      3.1223: real time      3.1314
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2278: real time      7.2488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1479493E-06  (-0.4007911E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2067859 magnetization       0.0184057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78394733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35121503
  PAW double counting   =     84677.96922435   -92111.50638318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10901540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723537 eV

  energy without entropy =    -1006.10723537  energy(sigma->0) =    -1006.10723537


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




--------------------------------------- Iteration      5(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      1.8588: real time      1.8640
    TRIAL :  cpu time      1.7207: real time      1.7257
    CORREC:  cpu time      3.1610: real time      3.1700
    CHARGE:  cpu time      0.1369: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2964: real time      7.3179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1418957E-06  (-0.3973177E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2067545 magnetization       0.0184041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78466496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35124901
  PAW double counting   =     84677.97249771   -92111.50871651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10927164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723523 eV

  energy without entropy =    -1006.10723523  energy(sigma->0) =    -1006.10723523


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




--------------------------------------- Iteration      5(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4214
    SETDIJ:  cpu time      1.8675: real time      1.8727
    TRIAL :  cpu time      1.8198: real time      1.8248
    CORREC:  cpu time      3.1455: real time      3.1545
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3916: real time      7.4125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1348963E-06  (-0.3950027E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2067230 magnetization       0.0184026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78539458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35128383
  PAW double counting   =     84677.97574292   -92111.51101630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10952212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723510 eV

  energy without entropy =    -1006.10723510  energy(sigma->0) =    -1006.10723510


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




--------------------------------------- Iteration      5(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4283: real time      0.4294
    SETDIJ:  cpu time      1.8529: real time      1.8580
    TRIAL :  cpu time      1.8403: real time      1.8459
    CORREC:  cpu time      3.2557: real time      3.2648
    CHARGE:  cpu time      0.1476: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.5261: real time      7.5479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1271692E-06  (-0.3939051E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2066913 magnetization       0.0184010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78613646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35131949
  PAW double counting   =     84677.97896690   -92111.51328810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10976796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723497 eV

  energy without entropy =    -1006.10723497  energy(sigma->0) =    -1006.10723497


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




--------------------------------------- Iteration      5(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4365
    SETDIJ:  cpu time      1.8531: real time      1.8582
    TRIAL :  cpu time      1.6986: real time      1.7038
    CORREC:  cpu time      3.1315: real time      3.1405
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2576: real time      7.2788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1187000E-06  (-0.3925813E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2066594 magnetization       0.0183995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78689217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35135602
  PAW double counting   =     84677.98218481   -92111.51554548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11000918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723485 eV

  energy without entropy =    -1006.10723485  energy(sigma->0) =    -1006.10723485


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




--------------------------------------- Iteration      5(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4161: real time      0.4172
    SETDIJ:  cpu time      1.8580: real time      1.8632
    TRIAL :  cpu time      1.7025: real time      1.7075
    CORREC:  cpu time      3.2476: real time      3.2568
    CHARGE:  cpu time      0.1582: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.3834: real time      7.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1098233E-06  (-0.3898715E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2066274 magnetization       0.0183979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78766111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35139339
  PAW double counting   =     84677.98539607   -92111.51778914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11024510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723474 eV

  energy without entropy =    -1006.10723474  energy(sigma->0) =    -1006.10723474


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




--------------------------------------- Iteration      5(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4560
    SETDIJ:  cpu time      1.8578: real time      1.8629
    TRIAL :  cpu time      1.8130: real time      1.8182
    CORREC:  cpu time      3.1904: real time      3.1997
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4552: real time      7.4770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1006847E-06  (-0.3844748E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2065957 magnetization       0.0183964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78844043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35143146
  PAW double counting   =     84677.98858508   -92111.52000767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11047424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723464 eV

  energy without entropy =    -1006.10723464  energy(sigma->0) =    -1006.10723464


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




--------------------------------------- Iteration      5(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4327
    SETDIJ:  cpu time      2.0320: real time      2.0376
    TRIAL :  cpu time      1.8027: real time      1.8080
    CORREC:  cpu time      3.2688: real time      3.2782
    EDDIAG:  cpu time      0.5130: real time      0.5145
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      8.1984: real time      8.2222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9173527E-07  (-0.3752481E-07)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2065645 magnetization       0.0183949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.68311711
  Ewald energy   TEWEN  =     -7888.98828756
  -Hartree energ DENC   =    -61894.78922373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35146991
  PAW double counting   =     84677.99172850   -92111.52218521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11069518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10723455 eV

  energy without entropy =    -1006.10723455  energy(sigma->0) =    -1006.10723455


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


  average scaling for gradient   0.9605


 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 -85.5665       2 -52.8119       3 -52.2989       4 -52.4922       5 -53.3441
       6 -52.1844       7 -52.3369       8 -53.3186       9 -53.0959      10-104.4825
      11-105.3363      12-105.2372      13-105.2162      14-104.6685      15-104.7469
      16-104.4935      17-105.2791      18-105.5158      19-105.8282      20-104.5710
      21-106.0489      22-105.0363      23-104.6002      24 -85.6719      25 -85.5751
      26 -85.1278      27 -85.0541      28 -85.3456      29 -85.3986      30 -85.6404
      31 -84.2452      32 -85.1277      33 -84.9296      34 -84.4368      35 -84.7759
      36 -85.4014      37 -85.3783      38-124.7825      39-125.7602      40-123.9589
      41-125.3370      42-124.3437      43-124.3678      44-125.1728      45-125.5629
      46-125.4335      47-124.1199      48-126.0957      49-125.1539      50-125.1465
      51-125.6179      52-125.3602      53-124.5649      54-124.9028      55-125.8772
      56-122.4545      57-125.7859      58-124.6041      59-126.8100      60-123.8265
      61-123.7259      62-126.5323      63-123.9120      64-125.1725      65-122.4541
      66-123.7527      67-124.7009      68-122.4563      69-126.7115      70-125.9021
      71-126.0490      72-125.2114      73-125.6398      74-124.5693      75-123.8717
      76-125.0221      77-126.2726      78-125.0973      79-125.2697      80-125.5037
      81-124.9780      82-125.0803      83-125.1872      84-123.7225      85-125.8514
      86-123.5680      87-125.8298      88-123.8878      89-124.4744      90-125.6033
      91-126.2664      92-124.5445      93-124.8103      94-125.5280      95-125.3252
      96-125.1466      97-125.4459      98-125.3458      99-125.4190     100-124.7360
     101-124.9962     102-125.0773     103-125.4054     104-124.9273     105-125.6445
     106-125.2606     107-125.0921     108-124.7805     109-125.3135
 
 
 
 E-fermi :   1.6110     XC(G=0):  -6.8972     alpha+bet : -6.3260

 Fermi energy:         1.6110117913

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2901      1.00000
      2    -139.2633      1.00000
      3    -139.0404      1.00000
      4    -138.7471      1.00000
      5    -138.4343      1.00000
      6    -138.2719      1.00000
      7    -138.2320      1.00000
      8    -138.1169      1.00000
      9    -112.8541      1.00000
     10    -106.8729      1.00000
     11    -106.6529      1.00000
     12    -106.3412      1.00000
     13    -106.1607      1.00000
     14    -106.1013      1.00000
     15    -106.0615      1.00000
     16    -106.0401      1.00000
     17    -105.8598      1.00000
     18    -105.5720      1.00000
     19    -105.4918      1.00000
     20    -105.4216      1.00000
     21    -105.3924      1.00000
     22    -105.3176      1.00000
     23    -105.3059      1.00000
     24     -93.5370      1.00000
     25     -93.5177      1.00000
     26     -93.5162      1.00000
     27     -93.4852      1.00000
     28     -93.4658      1.00000
     29     -93.4415      1.00000
     30     -93.2854      1.00000
     31     -93.2680      1.00000
     32     -93.2201      1.00000
     33     -92.9989      1.00000
     34     -92.9738      1.00000
     35     -92.9143      1.00000
     36     -92.6966      1.00000
     37     -92.6564      1.00000
     38     -92.5999      1.00000
     39     -92.5414      1.00000
     40     -92.5111      1.00000
     41     -92.4797      1.00000
     42     -92.4404      1.00000
     43     -92.4324      1.00000
     44     -92.3891      1.00000
     45     -92.3862      1.00000
     46     -92.3397      1.00000
     47     -92.2705      1.00000
     48     -68.7906      1.00000
     49     -68.7526      1.00000
     50     -68.7318      1.00000
     51     -66.6156      1.00000
     52     -66.5998      1.00000
     53     -66.5907      1.00000
     54     -66.3987      1.00000
     55     -66.3778      1.00000
     56     -66.3679      1.00000
     57     -66.0991      1.00000
     58     -66.0732      1.00000
     59     -66.0356      1.00000
     60     -65.9247      1.00000
     61     -65.8836      1.00000
     62     -65.8671      1.00000
     63     -65.8594      1.00000
     64     -65.8342      1.00000
     65     -65.8274      1.00000
     66     -65.8017      1.00000
     67     -65.7894      1.00000
     68     -65.7809      1.00000
     69     -65.7728      1.00000
     70     -65.7620      1.00000
     71     -65.7314      1.00000
     72     -65.6160      1.00000
     73     -65.5962      1.00000
     74     -65.5526      1.00000
     75     -65.3456      1.00000
     76     -65.3140      1.00000
     77     -65.2609      1.00000
     78     -65.2370      1.00000
     79     -65.2347      1.00000
     80     -65.2039      1.00000
     81     -65.1741      1.00000
     82     -65.1653      1.00000
     83     -65.1625      1.00000
     84     -65.1267      1.00000
     85     -65.1020      1.00000
     86     -65.0798      1.00000
     87     -65.0649      1.00000
     88     -65.0611      1.00000
     89     -65.0539      1.00000
     90     -65.0466      1.00000
     91     -64.9850      1.00000
     92     -64.9810      1.00000
     93     -25.4914      1.00000
     94     -25.3899      1.00000
     95     -25.1989      1.00000
     96     -24.8024      1.00000
     97     -24.5821      1.00000
     98     -24.5455      1.00000
     99     -24.4348      1.00000
    100     -24.4084      1.00000
    101     -24.2998      1.00000
    102     -24.2018      1.00000
    103     -24.1767      1.00000
    104     -24.0567      1.00000
    105     -23.7962      1.00000
    106     -23.5878      1.00000
    107     -23.2910      1.00000
    108     -22.9409      1.00000
    109     -22.9235      1.00000
    110     -22.7754      1.00000
    111     -22.7536      1.00000
    112     -22.6682      1.00000
    113     -22.6321      1.00000
    114     -22.5722      1.00000
    115     -22.4926      1.00000
    116     -22.4272      1.00000
    117     -22.4150      1.00000
    118     -22.3838      1.00000
    119     -22.3115      1.00000
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    520       9.8776      0.00000
 Fermi energy:         1.6110117913

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2901      1.00000
      2    -139.2632      1.00000
      3    -139.0404      1.00000
      4    -138.7471      1.00000
      5    -138.4340      1.00000
      6    -138.2717      1.00000
      7    -138.2331      1.00000
      8    -138.1169      1.00000
      9    -112.8658      1.00000
     10    -106.8729      1.00000
     11    -106.6529      1.00000
     12    -106.3412      1.00000
     13    -106.1607      1.00000
     14    -106.1014      1.00000
     15    -106.0615      1.00000
     16    -106.0401      1.00000
     17    -105.8598      1.00000
     18    -105.5720      1.00000
     19    -105.4918      1.00000
     20    -105.4217      1.00000
     21    -105.3924      1.00000
     22    -105.3176      1.00000
     23    -105.3059      1.00000
     24     -93.5370      1.00000
     25     -93.5177      1.00000
     26     -93.5163      1.00000
     27     -93.4853      1.00000
     28     -93.4658      1.00000
     29     -93.4415      1.00000
     30     -93.2854      1.00000
     31     -93.2680      1.00000
     32     -93.2201      1.00000
     33     -92.9989      1.00000
     34     -92.9738      1.00000
     35     -92.9143      1.00000
     36     -92.6965      1.00000
     37     -92.6563      1.00000
     38     -92.5998      1.00000
     39     -92.5415      1.00000
     40     -92.5107      1.00000
     41     -92.4800      1.00000
     42     -92.4396      1.00000
     43     -92.4324      1.00000
     44     -92.3891      1.00000
     45     -92.3862      1.00000
     46     -92.3397      1.00000
     47     -92.2705      1.00000
     48     -68.8201      1.00000
     49     -68.7924      1.00000
     50     -68.7505      1.00000
     51     -66.6156      1.00000
     52     -66.5998      1.00000
     53     -66.5907      1.00000
     54     -66.3987      1.00000
     55     -66.3778      1.00000
     56     -66.3679      1.00000
     57     -66.0991      1.00000
     58     -66.0732      1.00000
     59     -66.0356      1.00000
     60     -65.9247      1.00000
     61     -65.8836      1.00000
     62     -65.8671      1.00000
     63     -65.8594      1.00000
     64     -65.8343      1.00000
     65     -65.8274      1.00000
     66     -65.8017      1.00000
     67     -65.7895      1.00000
     68     -65.7809      1.00000
     69     -65.7728      1.00000
     70     -65.7620      1.00000
     71     -65.7314      1.00000
     72     -65.6160      1.00000
     73     -65.5963      1.00000
     74     -65.5527      1.00000
     75     -65.3457      1.00000
     76     -65.3140      1.00000
     77     -65.2609      1.00000
     78     -65.2370      1.00000
     79     -65.2347      1.00000
     80     -65.2040      1.00000
     81     -65.1741      1.00000
     82     -65.1655      1.00000
     83     -65.1625      1.00000
     84     -65.1267      1.00000
     85     -65.1020      1.00000
     86     -65.0800      1.00000
     87     -65.0649      1.00000
     88     -65.0611      1.00000
     89     -65.0539      1.00000
     90     -65.0466      1.00000
     91     -64.9850      1.00000
     92     -64.9810      1.00000
     93     -25.4916      1.00000
     94     -25.3900      1.00000
     95     -25.2020      1.00000
     96     -24.8186      1.00000
     97     -24.5823      1.00000
     98     -24.5455      1.00000
     99     -24.4349      1.00000
    100     -24.4091      1.00000
    101     -24.2999      1.00000
    102     -24.2021      1.00000
    103     -24.1768      1.00000
    104     -24.0604      1.00000
    105     -23.7963      1.00000
    106     -23.5879      1.00000
    107     -23.2932      1.00000
    108     -22.9455      1.00000
    109     -22.9285      1.00000
    110     -22.7797      1.00000
    111     -22.7624      1.00000
    112     -22.6687      1.00000
    113     -22.6383      1.00000
    114     -22.5806      1.00000
    115     -22.4928      1.00000
    116     -22.4323      1.00000
    117     -22.4156      1.00000
    118     -22.3898      1.00000
    119     -22.3118      1.00000
    120     -22.2434      1.00000
    121     -22.1816      1.00000
    122     -22.1394      1.00000
    123     -22.1150      1.00000
    124     -22.0904      1.00000
    125     -22.0786      1.00000
    126     -22.0335      1.00000
    127     -22.0265      1.00000
    128     -21.9612      1.00000
    129     -21.9304      1.00000
    130     -21.9098      1.00000
    131     -21.9004      1.00000
    132     -21.8756      1.00000
    133     -21.8369      1.00000
    134     -21.8181      1.00000
    135     -21.7842      1.00000
    136     -21.7586      1.00000
    137     -21.7115      1.00000
    138     -21.7086      1.00000
    139     -21.6585      1.00000
    140     -21.6085      1.00000
    141     -21.5646      1.00000
    142     -21.5260      1.00000
    143     -21.4984      1.00000
    144     -21.3688      1.00000
    145     -21.3420      1.00000
    146     -21.2756      1.00000
    147     -21.1769      1.00000
    148     -21.1161      1.00000
    149     -21.0528      1.00000
    150     -20.7809      1.00000
    151     -20.7556      1.00000
    152     -20.6575      1.00000
    153     -20.5053      1.00000
    154     -20.4782      1.00000
    155     -20.4460      1.00000
    156     -20.3522      1.00000
    157     -20.2555      1.00000
    158     -20.1748      1.00000
    159     -20.0639      1.00000
    160     -20.0235      1.00000
    161     -19.9173      1.00000
    162     -18.5406      1.00000
    163     -18.5328      1.00000
    164     -18.5199      1.00000
    165     -13.9004      1.00000
    166     -13.5088      1.00000
    167     -13.4028      1.00000
    168     -12.7237      1.00000
    169     -12.6170      1.00000
    170     -12.3894      1.00000
    171     -12.3174      1.00000
    172     -11.7328      1.00000
    173     -11.6516      1.00000
    174     -11.5506      1.00000
    175     -11.4848      1.00000
    176     -11.3182      1.00000
    177     -11.1707      1.00000
    178     -10.9769      1.00000
    179     -10.7682      1.00000
    180     -10.6437      1.00000
    181     -10.4876      1.00000
    182     -10.4327      1.00000
    183     -10.1802      1.00000
    184     -10.1647      1.00000
    185     -10.0803      1.00000
    186     -10.0336      1.00000
    187      -9.9359      1.00000
    188      -9.8691      1.00000
    189      -9.8045      1.00000
    190      -9.7715      1.00000
    191      -9.6861      1.00000
    192      -9.6492      1.00000
    193      -9.5818      1.00000
    194      -9.4748      1.00000
    195      -9.4579      1.00000
    196      -9.3921      1.00000
    197      -9.3228      1.00000
    198      -9.2211      1.00000
    199      -9.1972      1.00000
    200      -9.1547      1.00000
    201      -9.0761      1.00000
    202      -9.0204      1.00000
    203      -8.9819      1.00000
    204      -8.9612      1.00000
    205      -8.8752      1.00000
    206      -8.7905      1.00000
    207      -8.7521      1.00000
    208      -8.7396      1.00000
    209      -8.6286      1.00000
    210      -8.6032      1.00000
    211      -8.5771      1.00000
    212      -8.5293      1.00000
    213      -8.4944      1.00000
    214      -8.4552      1.00000
    215      -8.3834      1.00000
    216      -8.3374      1.00000
    217      -8.2432      1.00000
    218      -8.1307      1.00000
    219      -7.9257      1.00000
    220      -7.7831      1.00000
    221      -7.7634      1.00000
    222      -7.6369      1.00000
    223      -7.6109      1.00000
    224      -7.4222      1.00000
    225      -7.3693      1.00000
    226      -7.3138      1.00000
    227      -7.2723      1.00000
    228      -7.1903      1.00000
    229      -7.0486      1.00000
    230      -6.9803      1.00000
    231      -6.9591      1.00000
    232      -6.8626      1.00000
    233      -6.8265      1.00000
    234      -6.7938      1.00000
    235      -6.7676      1.00000
    236      -6.7212      1.00000
    237      -6.6501      1.00000
    238      -6.6271      1.00000
    239      -6.5645      1.00000
    240      -6.5408      1.00000
    241      -6.5269      1.00000
    242      -6.5117      1.00000
    243      -6.4609      1.00000
    244      -6.4424      1.00000
    245      -6.4290      1.00000
    246      -6.3736      1.00000
    247      -6.3380      1.00000
    248      -6.3215      1.00000
    249      -6.3025      1.00000
    250      -6.2852      1.00000
    251      -6.2604      1.00000
    252      -6.2414      1.00000
    253      -6.2197      1.00000
    254      -6.1815      1.00000
    255      -6.1427      1.00000
    256      -6.1297      1.00000
    257      -6.0841      1.00000
    258      -6.0267      1.00000
    259      -5.9894      1.00000
    260      -5.9692      1.00000
    261      -5.9306      1.00000
    262      -5.8507      1.00000
    263      -5.7860      1.00000
    264      -5.7534      1.00000
    265      -5.7337      1.00000
    266      -5.7092      1.00000
    267      -5.7035      1.00000
    268      -5.6293      1.00000
    269      -5.5943      1.00000
    270      -5.5436      1.00000
    271      -5.5047      1.00000
    272      -5.4633      1.00000
    273      -5.4186      1.00000
    274      -5.3921      1.00000
    275      -5.3632      1.00000
    276      -5.3177      1.00000
    277      -5.2671      1.00000
    278      -5.2268      1.00000
    279      -5.2172      1.00000
    280      -5.1806      1.00000
    281      -5.1595      1.00000
    282      -5.1459      1.00000
    283      -5.1197      1.00000
    284      -5.0587      1.00000
    285      -5.0421      1.00000
    286      -5.0076      1.00000
    287      -4.9804      1.00000
    288      -4.9325      1.00000
    289      -4.9136      1.00000
    290      -4.8981      1.00000
    291      -4.8711      1.00000
    292      -4.8661      1.00000
    293      -4.8396      1.00000
    294      -4.8109      1.00000
    295      -4.7887      1.00000
    296      -4.7597      1.00000
    297      -4.7028      1.00000
    298      -4.6880      1.00000
    299      -4.6679      1.00000
    300      -4.6598      1.00000
    301      -4.6177      1.00000
    302      -4.6086      1.00000
    303      -4.5594      1.00000
    304      -4.5367      1.00000
    305      -4.5104      1.00000
    306      -4.4972      1.00000
    307      -4.4790      1.00000
    308      -4.4544      1.00000
    309      -4.4244      1.00000
    310      -4.4004      1.00000
    311      -4.3784      1.00000
    312      -4.3723      1.00000
    313      -4.3568      1.00000
    314      -4.3405      1.00000
    315      -4.2931      1.00000
    316      -4.2572      1.00000
    317      -4.2296      1.00000
    318      -4.2058      1.00000
    319      -4.1749      1.00000
    320      -4.1109      1.00000
    321      -4.0897      1.00000
    322      -4.0699      1.00000
    323      -4.0614      1.00000
    324      -4.0451      1.00000
    325      -4.0373      1.00000
    326      -4.0065      1.00000
    327      -3.9847      1.00000
    328      -3.9725      1.00000
    329      -3.9429      1.00000
    330      -3.9148      1.00000
    331      -3.9108      1.00000
    332      -3.8856      1.00000
    333      -3.8689      1.00000
    334      -3.8551      1.00000
    335      -3.8374      1.00000
    336      -3.8179      1.00000
    337      -3.7859      1.00000
    338      -3.7517      1.00000
    339      -3.7308      1.00000
    340      -3.6922      1.00000
    341      -3.6682      1.00000
    342      -3.6371      1.00000
    343      -3.6252      1.00000
    344      -3.6087      1.00000
    345      -3.5616      1.00000
    346      -3.5190      1.00000
    347      -3.5142      1.00000
    348      -3.4910      1.00000
    349      -3.4797      1.00000
    350      -3.4329      1.00000
    351      -3.4218      1.00000
    352      -3.3519      1.00000
    353      -3.3462      1.00000
    354      -3.3086      1.00000
    355      -3.2399      1.00000
    356      -3.2092      1.00000
    357      -3.1818      1.00000
    358      -3.1636      1.00000
    359      -3.1437      1.00000
    360      -3.1202      1.00000
    361      -3.0865      1.00000
    362      -3.0712      1.00000
    363      -3.0452      1.00000
    364      -3.0197      1.00000
    365      -3.0120      1.00000
    366      -2.9906      1.00000
    367      -2.9136      1.00000
    368      -2.8843      1.00000
    369      -2.8573      1.00000
    370      -2.8324      1.00000
    371      -2.7513      1.00000
    372      -2.6341      1.00000
    373      -2.6325      1.00000
    374      -2.5962      1.00000
    375      -2.2521      1.00000
    376      -2.2116      1.00000
    377      -2.2047      1.00000
    378      -2.0296      1.00000
    379      -2.0187      1.00000
    380      -1.9924      1.00000
    381       0.4441      1.00000
    382       0.4582      1.00000
    383       0.4866      1.00000
    384       0.4895      1.00000
    385       0.5604      1.00000
    386       1.2620      1.00000
    387       3.6231      0.00000
    388       4.3546      0.00000
    389       4.4469      0.00000
    390       4.6992      0.00000
    391       4.8382      0.00000
    392       5.0252      0.00000
    393       5.0507      0.00000
    394       5.2059      0.00000
    395       5.3431      0.00000
    396       5.4209      0.00000
    397       5.4782      0.00000
    398       5.6126      0.00000
    399       5.7238      0.00000
    400       5.7919      0.00000
    401       5.8877      0.00000
    402       5.9224      0.00000
    403       5.9671      0.00000
    404       6.0136      0.00000
    405       6.0273      0.00000
    406       6.0868      0.00000
    407       6.1655      0.00000
    408       6.2536      0.00000
    409       6.3382      0.00000
    410       6.3898      0.00000
    411       6.5160      0.00000
    412       6.5603      0.00000
    413       6.6137      0.00000
    414       6.6398      0.00000
    415       6.6898      0.00000
    416       6.7653      0.00000
    417       6.7772      0.00000
    418       6.8362      0.00000
    419       6.8787      0.00000
    420       6.9186      0.00000
    421       6.9303      0.00000
    422       6.9525      0.00000
    423       6.9684      0.00000
    424       7.0126      0.00000
    425       7.0528      0.00000
    426       7.0678      0.00000
    427       7.0924      0.00000
    428       7.1248      0.00000
    429       7.1405      0.00000
    430       7.1811      0.00000
    431       7.1950      0.00000
    432       7.2117      0.00000
    433       7.2558      0.00000
    434       7.2710      0.00000
    435       7.3203      0.00000
    436       7.3550      0.00000
    437       7.3648      0.00000
    438       7.3938      0.00000
    439       7.4059      0.00000
    440       7.4447      0.00000
    441       7.4719      0.00000
    442       7.4946      0.00000
    443       7.5090      0.00000
    444       7.5227      0.00000
    445       7.5622      0.00000
    446       7.5988      0.00000
    447       7.6257      0.00000
    448       7.6721      0.00000
    449       7.6961      0.00000
    450       7.7238      0.00000
    451       7.7558      0.00000
    452       7.7565      0.00000
    453       7.8003      0.00000
    454       7.8088      0.00000
    455       7.8702      0.00000
    456       7.8918      0.00000
    457       7.9207      0.00000
    458       7.9570      0.00000
    459       7.9816      0.00000
    460       7.9915      0.00000
    461       8.0303      0.00000
    462       8.0550      0.00000
    463       8.0582      0.00000
    464       8.1015      0.00000
    465       8.1242      0.00000
    466       8.1479      0.00000
    467       8.1650      0.00000
    468       8.2207      0.00000
    469       8.2299      0.00000
    470       8.2544      0.00000
    471       8.3147      0.00000
    472       8.3423      0.00000
    473       8.3650      0.00000
    474       8.4114      0.00000
    475       8.4192      0.00000
    476       8.4287      0.00000
    477       8.4703      0.00000
    478       8.5133      0.00000
    479       8.5262      0.00000
    480       8.5778      0.00000
    481       8.6346      0.00000
    482       8.6480      0.00000
    483       8.6888      0.00000
    484       8.7068      0.00000
    485       8.7281      0.00000
    486       8.7691      0.00000
    487       8.7939      0.00000
    488       8.8082      0.00000
    489       8.8618      0.00000
    490       8.8866      0.00000
    491       8.9227      0.00000
    492       8.9436      0.00000
    493       9.0042      0.00000
    494       9.0288      0.00000
    495       9.0548      0.00000
    496       9.0895      0.00000
    497       9.1049      0.00000
    498       9.1588      0.00000
    499       9.1814      0.00000
    500       9.2014      0.00000
    501       9.2245      0.00000
    502       9.2567      0.00000
    503       9.2936      0.00000
    504       9.3189      0.00000
    505       9.3274      0.00000
    506       9.3827      0.00000
    507       9.4198      0.00000
    508       9.4340      0.00000
    509       9.4473      0.00000
    510       9.5168      0.00000
    511       9.5378      0.00000
    512       9.5573      0.00000
    513       9.6051      0.00000
    514       9.6372      0.00000
    515       9.6988      0.00000
    516       9.7204      0.00000
    517       9.8021      0.00000
    518       9.8232      0.00000
    519       9.8274      0.00000
    520       9.8675      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
-79.980  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.031
 15.817   3.761  -6.483   0.001  -0.006  -0.003   0.000  -0.005
-16.196  -6.483  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.481   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.018   0.002 -72.491  -0.003   0.002 -63.210
  0.023  -0.003   0.001   0.005  -0.003 -72.468   0.005  -0.000
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.031  -0.005  -0.012   0.002 -63.210  -0.000   0.002 -55.167
  0.020  -0.002   0.002   0.005  -0.000 -63.204   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.006  -0.008   5.441  -0.006
  0.015  -0.005   0.026  -0.006   8.910  -0.021  -0.006   5.276
  0.007  -0.005   0.013  -0.008  -0.021   9.053  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.047  -0.000   0.012
  0.006   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.010   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.069  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.031   0.000  -0.010
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.002  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.001   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.008
 -0.001  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.007  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.009  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.002  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.006
 -0.010   0.001  -0.001 -72.536   0.005   0.024 -63.252   0.004
  0.048  -0.013   0.017   0.005 -72.451   0.004   0.004 -63.181
  0.024  -0.004   0.005   0.024   0.004 -72.492   0.020   0.004
 -0.008   0.000  -0.002 -63.252   0.004   0.020 -55.211   0.003
  0.043  -0.012   0.006   0.004 -63.181   0.004   0.003 -55.152
  0.021  -0.003   0.004   0.020   0.004 -63.216   0.017   0.003
 -0.000   0.003  -0.011   9.034   0.002   0.013   5.396   0.002
  0.055   0.010  -0.046   0.002   9.083   0.001   0.002   5.431
  0.011  -0.003   0.008   0.013   0.001   9.058   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.005   0.017   0.000
  0.006  -0.001   0.004   0.048  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.015   0.046   0.000   0.013
  0.023  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.001
 -0.021   0.016  -0.057  -0.004  -0.058   0.005  -0.002  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.057
 -0.006  -0.008   0.005   0.002   0.014   0.027   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.001  -0.001   0.000  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.002
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.009   0.027   0.175  -0.010  -0.001  -0.006   0.000  -0.021  -0.015  -0.201  -0.057
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.991   0.013   0.005  -0.011  -0.014  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.356   0.056  -0.014  -0.400  -0.060   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.022
  0.000   0.009   0.000   0.005   0.056   2.016  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.001  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.014  -0.005   0.038   0.015   0.005  -0.001  -0.000  -0.000  -0.046  -0.074   0.007   0.002
 -0.001   0.175  -0.002  -0.014  -0.400  -0.060   0.015   0.453   0.063  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.010  -0.000  -0.005  -0.060  -0.038   0.005   0.063   0.067  -0.000  -0.002  -0.002   0.001   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.001  -0.046   0.008   0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.074   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.201   0.000  -0.006  -0.105  -0.059   0.007   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.957  -0.006
 -0.000  -0.057   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.006   2.001
 -0.000  -0.016  -0.000   0.024  -0.013   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.034  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.002   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.014   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.863   0.001   0.019   0.317   0.035  -0.021  -0.346  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.002   0.009   0.000  -0.000  -0.000   0.000   0.004   0.044   0.007   0.004
  0.000   0.317  -0.001  -0.008  -0.113  -0.012   0.009   0.133   0.014  -0.000  -0.002  -0.000   0.009   0.010   0.108   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.021   0.000   0.002   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.346   0.001   0.009   0.133   0.014  -0.010  -0.156  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.001  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.002  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.044   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.108   0.001  -0.008  -0.117  -0.001   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.004   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0071: real time      0.0072
    FORNL :  cpu time      0.2516: real time      0.2524
    STRESS:  cpu time      2.5014: real time      2.5087
    FORCOR:  cpu time      0.3784: real time      0.3793
    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  1029.68312  1029.68312  1029.68312
  Ewald      52.37245  -919.93543 -7021.77261  -240.98740  -527.20532 -2441.50508
  Hartree 22986.49321 22079.48942 16828.80736  -244.24057  -495.29481 -2322.42071
  E(xc)   -4579.35722 -4579.79166 -4579.70627     0.47051     0.05247     0.25798
  Local  -38472.53831-36580.79503-25213.38968   476.33196  1021.67453  4766.67331
  n-local   431.23179   435.01424   418.61797    -4.57591    -0.88659    -4.31488
  augment  3758.51698  3755.83118  3753.53393     2.23380    -0.12652    -0.15947
  Kinetic 14793.80566 14780.60945 14784.14151    10.89532     1.70017     1.56104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20769     0.10529    -0.08466     0.12770    -0.08607     0.09219
  in kB       0.14968     0.07588    -0.06102     0.09204    -0.06203     0.06645
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.05
      direct lattice vectors                 reciprocal lattice vectors
    13.893856229  0.033724483  0.091561680     0.071878318  0.041421601 -0.000698249
    -6.919121469 12.006497894 -0.009222106    -0.000199900  0.083172804 -0.000301226
     0.101366787  0.048442920 13.308520045    -0.000494656 -0.000227343  0.075144430

  length of vectors
    13.894198854 13.857500447 13.308994242     0.082962215  0.083173589  0.075146402


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.806E+03 0.404E+03 -.106E+04   0.807E+03 -.403E+03 0.106E+04   -.813E+00 -.553E+00 -.875E+01
   0.165E+02 -.167E+03 -.344E+03   -.592E+01 0.168E+03 0.343E+03   -.105E+02 -.922E+00 0.487E+00
   -.120E+03 -.388E+03 0.181E+02   0.125E+03 0.397E+03 -.168E+02   -.477E+01 -.886E+01 -.131E+01
   -.738E+02 0.972E+01 -.391E+03   0.673E+02 -.182E+02 0.395E+03   0.646E+01 0.852E+01 -.400E+01
   -.329E+03 0.305E+02 -.259E+03   0.319E+03 -.307E+02 0.256E+03   0.107E+02 0.159E+00 0.307E+01
   0.260E+03 -.223E+02 0.285E+03   -.269E+03 0.223E+02 -.288E+03   0.918E+01 0.203E-01 0.241E+01
   0.212E+03 -.948E+02 0.351E+03   -.221E+03 0.955E+02 -.352E+03   0.879E+01 -.595E+00 0.130E+01
   0.325E+03 0.239E+03 0.377E+03   -.320E+03 -.229E+03 -.373E+03   -.524E+01 -.101E+02 -.463E+01
   0.487E+02 0.250E+03 0.313E+03   -.445E+02 -.241E+03 -.312E+03   -.420E+01 -.973E+01 -.975E+00
   -.130E+03 -.201E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.591E+01 -.851E+01 -.155E+01
   0.295E+03 0.664E+02 -.258E+03   -.290E+03 -.668E+02 0.261E+03   -.433E+01 0.374E+00 -.288E+01
   -.294E+02 -.391E+03 0.276E+03   0.330E+02 0.387E+03 -.279E+03   -.351E+01 0.406E+01 0.308E+01
   0.273E+03 0.375E+02 -.142E+03   -.272E+03 -.437E+02 0.144E+03   -.127E+01 0.623E+01 -.243E+01
   0.839E+02 -.199E+03 0.158E+03   -.950E+02 0.200E+03 -.162E+03   0.112E+02 -.109E+01 0.408E+01
   -.170E+03 -.238E+03 0.247E+03   0.179E+03 0.234E+03 -.253E+03   -.961E+01 0.425E+01 0.658E+01
   0.152E+03 -.121E+03 0.262E+03   -.161E+03 0.126E+03 -.268E+03   0.955E+01 -.449E+01 0.513E+01
   0.182E+03 -.271E+02 0.305E+03   -.182E+03 0.315E+02 -.308E+03   0.200E+00 -.441E+01 0.267E+01
   0.178E+03 -.754E+02 -.131E+03   -.182E+03 0.703E+02 0.135E+03   0.375E+01 0.507E+01 -.365E+01
   -.133E+03 0.210E+03 -.173E+03   0.132E+03 -.206E+03 0.173E+03   0.105E+01 -.363E+01 0.133E+00
   0.130E+02 -.217E+03 -.281E+03   -.108E+02 0.227E+03 0.287E+03   -.216E+01 -.982E+01 -.591E+01
   0.868E+02 0.163E+03 0.140E+03   -.855E+02 -.163E+03 -.141E+03   -.138E+01 0.738E+00 0.350E+00
   -.178E+03 0.713E+02 0.629E+02   0.177E+03 -.665E+02 -.636E+02   0.987E+00 -.476E+01 0.759E+00
   -.792E+02 -.245E+03 -.163E+03   0.803E+02 0.256E+03 0.168E+03   -.116E+01 -.108E+02 -.536E+01
   0.120E+02 0.127E+03 0.102E+03   -.128E+02 -.121E+03 -.988E+02   0.789E+00 -.662E+01 -.357E+01
   -.103E+03 0.346E+01 -.905E+02   0.101E+03 -.121E-01 0.872E+02   0.181E+01 -.360E+01 0.344E+01
   -.193E+02 -.622E+02 0.548E+02   0.178E+02 0.637E+02 -.535E+02   0.157E+01 -.165E+01 -.137E+01
   -.687E+00 0.137E+03 0.104E+03   -.249E+01 -.136E+03 -.103E+03   0.336E+01 -.129E+01 -.130E+01
   -.397E+02 0.626E+02 0.664E+02   0.412E+02 -.573E+02 -.640E+02   -.166E+01 -.559E+01 -.251E+01
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 -----------------------------------------------------------------------------------------------
   -.486E+01 0.199E+02 0.429E+01   -.114E-12 0.398E-12 -.909E-12   0.499E+01 -.197E+02 -.452E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98102      5.33208      8.81457         0.005542     -0.003030     -0.001438
     -1.50723     10.50078     10.46726        -0.004428      0.021088     -0.022575
      5.38582      6.66503      6.01703        -0.030661      0.005900     -0.003719
      1.72668      5.45329     10.39943        -0.017902      0.010854      0.031818
      8.54580      1.56081      6.11640        -0.020570     -0.003899     -0.016312
     -1.42513     10.72831      7.30106         0.004783     -0.007852      0.014822
      5.38371      6.61108      2.84409        -0.011824      0.021941     -0.015930
      1.49540      5.48399      7.27182         0.001169     -0.015103     -0.026780
      8.51936      1.41097      3.00499        -0.015806      0.019473      0.007333
     -1.44841      2.69186      1.58366        -0.022361     -0.001074      0.000390
     -1.41973      5.42081     10.51475         0.051168      0.014670     -0.039933
      3.00456      8.22920      7.16593         0.021635      0.014113     -0.028908
      5.40705      1.54462      6.22306         0.014413      0.022678      0.037917
     10.86750      0.19055     11.78193         0.001411     -0.003219     -0.018444
     10.02423      4.17350      2.80623         0.005322     -0.003635     -0.005287
     -2.94778      8.12367      7.14281         0.009023     -0.008859     -0.038587
      4.05516      3.92156      2.75622        -0.002778      0.017060     -0.016916
      5.27451      9.40712      1.66162        -0.006128     -0.014136      0.072864
     -3.69180     11.92446      1.52102        -0.020741      0.005467      0.005049
      1.48497     10.81089     10.64637         0.010510      0.010332      0.002374
      8.50569      9.31585     11.83294        -0.016296      0.014050      0.006875
      1.72878      2.76262     11.72951        -0.016905     -0.021712     -0.013043
      8.42538      6.72986      6.21745         0.005875     -0.009901      0.011312
     -1.51627      5.35528      7.28951        -0.038208     -0.030228      0.063665
      8.45640      9.32176      1.62467        -0.005068      0.006506     -0.011053
     -3.78056     12.01502     11.68465         0.003390     -0.014126      0.000290
      5.48218      1.20734      3.00029         0.024616      0.006045     -0.036895
      5.38053      9.44085     11.76806        -0.004784     -0.005549     -0.011291
      3.13476      8.18198     10.39299        -0.009953      0.019892      0.004729
     10.10392      4.13460      6.06865         0.018867      0.015665     -0.014558
     -1.29136      2.63732     11.67202         0.003834     -0.012130      0.012261
      1.57037     10.90227      7.38431         0.012048     -0.037124     -0.013150
     -3.04686      7.96242     10.38800         0.006197     -0.024384      0.024515
      1.57976      2.53553      1.65881         0.021928     -0.011875     -0.004237
     10.85317      0.12046      1.72651         0.013683     -0.025256      0.002930
      8.37638      6.71790      2.95216         0.038503     -0.048792     -0.066464
      3.78621      4.09186      5.99679         0.008969     -0.001072      0.015587
     11.66364      1.25637      2.31677         0.008711      0.022945      0.011057
     -2.24705      9.13938     11.03951         0.007655      0.009973      0.022114
      0.22147      5.84321     10.76462         0.011717     -0.005144     -0.002125
     -1.97293      6.65778      6.70768        -0.006543      0.011839     -0.005825
      1.81304      6.98498      6.89053        -0.007685     -0.000360     -0.009952
      7.07013      2.01262      6.45967         0.006384     -0.002617      0.027904
      4.89695     10.76605     11.24437        -0.004430      0.002810     -0.015913
      7.01660      9.67962      1.92487         0.018529      0.007262      0.011631
     -4.84751     10.92695     11.53370         0.000399     -0.004156     -0.007166
      8.85711      2.89361      2.58554        -0.004535      0.008477     -0.021172
      4.60044      5.27190      6.60296        -0.014521     -0.011459     -0.000707
      5.04486      2.52298      2.36572        -0.017405      0.007430     -0.004898
      2.26053      9.22822     11.03053         0.011472     -0.020591     -0.002337
      0.16527     10.82085      6.75569        -0.015224      0.004478     -0.013173
      9.23954      5.18723      6.69944        -0.004357      0.002813      0.015517
      0.11708      2.57439     11.06874         0.024969      0.015254     -0.013666
      2.16898      1.17358      2.06438         0.003518      0.011002      0.055915
      6.98496      6.66014      2.30963         0.000044      0.004257     -0.006730
     11.53141      4.06790      2.08805         0.018782     -0.001162     -0.004529
     -2.58185     11.70844     10.76010        -0.004621     -0.000216      0.010453
     -1.93425      3.98112     11.32024        -0.020271     -0.016062      0.021257
     -2.31809      4.16790      6.59136         0.014401      0.008094      0.009019
      4.45985      7.90531      6.34396         0.000814      0.009616     -0.006306
      4.87902      0.16059      7.06375        -0.015232     -0.019405      0.012017
      4.58675      8.26962     11.03979        -0.002515     -0.006517     -0.000278
      4.74893      8.01142      2.46980         0.018733      0.004751     -0.005889
      4.73796      0.02948      2.38203         0.007351     -0.005479      0.014780
     -4.52965      7.99143      6.60626         0.009609      0.001222      0.008380
      2.37377      4.24271     11.18462         0.007074      0.017897      0.019336
      2.42930      3.65737      2.23929         0.002152      0.015554     -0.008415
      9.28819      0.09814     11.24341         0.013798      0.000771      0.002035
      8.94229      8.16099      2.58689         0.001805      0.016815      0.013231
      9.06917      0.29512      7.02845         0.009522      0.001356     -0.000525
      2.30326      4.36463      6.35698         0.006263     -0.018609     -0.008677
     -4.51228      8.16576     10.75558        -0.019133     -0.010976     -0.004548
      9.36717      0.27211      2.18309        -0.014367      0.007782     -0.004407
      0.17821      2.64751      2.22027         0.012080      0.005122      0.026976
     -0.14210     10.71040     11.20942        -0.008489     -0.004725      0.011761
     -2.53392      6.67625     11.00210        -0.007626      0.012408      0.023721
     -0.05873      5.05984      6.88217        -0.013635     -0.008199     -0.017926
      2.44201      9.84371      6.74388        -0.011724     -0.011850     -0.010114
      4.25664      2.81821      6.65401         0.012961     -0.011910     -0.002714
      6.82790      9.18644     11.40464         0.021993     -0.004415     -0.014728
      4.42140     10.79223      2.26196        -0.009421      0.007311      0.003128
      2.61476      1.34029     11.22952        -0.014567      0.017373     -0.032929
      9.27836      5.70527      2.31083        -0.036158      0.051825      0.016240
      6.79382      6.64461      6.72985         0.022236     -0.004638      0.021244
      6.97622      0.97905      2.65753         0.000556      0.017485     -0.021367
     -2.09081      9.49667      6.57242        -0.003880     -0.002007     -0.006113
      2.67458      6.77632     10.76798        -0.002501     -0.005534      0.008179
      4.72432      5.35621      2.14125        -0.002855     -0.005641     -0.015758
     11.76160      1.55236     11.16939        -0.004469     -0.001769     -0.018847
     -4.48733     10.40919      1.86151        -0.005564      0.013573      0.002692
      9.65216      2.72645      6.50972         0.000392     -0.013149      0.017993
     -1.19838      2.47265     13.17831         0.004695     -0.003935      0.000990
     -1.33996     10.40978      8.88756         0.002177     -0.013183      0.002006
     -1.69770      5.18885      8.77099         0.003159      0.014069     -0.012589
      3.29874      8.34092      8.90809         0.001349     -0.004728      0.005341
      5.27874      1.23727      4.49550         0.011501      0.007821      0.030299
      5.13927      9.26811     13.25043        -0.002822      0.003368     -0.052494
     -3.27271     12.04652     13.12145        -0.024099      0.032095     -0.012119
     10.22626      4.24660      4.58449        -0.018750     -0.007450      0.018842
      5.49741      6.39712      4.43423         0.012603     -0.017854     -0.009976
     -2.83909      7.99220      8.90146         0.002914     -0.002547     -0.017490
      1.80398      5.15472      8.80020         0.004717     -0.003530     -0.006411
      3.93095      4.03362      4.50611        -0.000281     -0.001561     -0.005718
     10.89289      0.11056      0.21868         0.013149     -0.004955      0.004684
      8.62130      8.81282      0.20237        -0.012554      0.006869      0.023738
      8.77196      1.14097      4.58158        -0.019577      0.017935     -0.024507
      1.50545     10.77425      8.87539        -0.001409     -0.001531     -0.014849
      1.58795      2.63997      0.14446        -0.009490     -0.052594      0.014229
      8.35341      6.62445      4.43975        -0.007952     -0.011970      0.047970
 -----------------------------------------------------------------------------------
    total drift:                                0.128082      0.181524     -0.228145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10723455 eV

  energy  without entropy=    -1006.10723455  energy(sigma->0) =    -1006.10723455
 
 d Force = 0.3067198E-03[ 0.609E-04, 0.552E-03]  d Energy = 0.2444015E-03 0.623E-04
 d Force =-0.2464074E+01[-0.246E+01,-0.246E+01]  d Ewald  =-0.3151168E+01 0.687E+00


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


    POTLOK:  cpu time      2.2636: real time      2.2700


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


 stress matrix after NEB project (eV)
      0.20769      0.12790      0.09219
      0.12770      0.10529     -0.08345
      0.09241     -0.08607     -0.08466
  FORCES: max atom, RMS     0.090998    0.029757
  FORCE total and by dimension    0.310675    0.072864
  Stress total and by dimension    0.354210    0.207686


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43046.64 KBytes
  max/ min on nodes  :       1521.56        913.34

    ORTHCH:  cpu time      0.1596: real time      0.1600
    POTLOK:  cpu time      2.2741: real time      2.2805
    EDDIAG:  cpu time      0.4678: real time      0.4691
     LOOP+:  cpu time    662.7229: real time    664.6347


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.3461: real time      2.3526
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3534: real time      2.3599

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.3587984E-02  (-0.5395687E-01)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2065645 magnetization       0.0183949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61891.31570890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50007259
  PAW double counting   =     84677.99479737   -92111.52430365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.23577593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10364666 eV

  energy without entropy =    -1006.10364666  energy(sigma->0) =    -1006.10364666


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




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


    TRIAL :  cpu time      3.1866: real time      3.1959
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1874: real time      3.1973

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.4990937E-02  (-0.4990935E-02)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2065645 magnetization       0.0183949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61891.31570890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50007259
  PAW double counting   =     84677.99479737   -92111.52430365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24076686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10863759 eV

  energy without entropy =    -1006.10863759  energy(sigma->0) =    -1006.10863759


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




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


    TRIAL :  cpu time      3.1341: real time      3.1430
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1357: real time      3.1447

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1596540E-03  (-0.1596544E-03)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2065645 magnetization       0.0183949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61891.31570890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50007259
  PAW double counting   =     84677.99479737   -92111.52430365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24092652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10879725 eV

  energy without entropy =    -1006.10879725  energy(sigma->0) =    -1006.10879725


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2575: real time      3.2668
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2588: real time      3.2683

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1491817E-04  (-0.1491773E-04)
 number of electron     771.0000126 magnetization      -1.0000001
 augmentation part      164.2065645 magnetization       0.0183949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61891.31570890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50007259
  PAW double counting   =     84677.99479737   -92111.52430365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24094144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10881217 eV

  energy without entropy =    -1006.10881217  energy(sigma->0) =    -1006.10881217


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2726: real time      3.2820
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1665: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      3.4402: real time      3.4505

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.1887995E-05  (-0.1888875E-05)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2017745 magnetization       0.0180258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61891.31570890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50007259
  PAW double counting   =     84677.99479737   -92111.52430365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24094332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10881405 eV

  energy without entropy =    -1006.10881405  energy(sigma->0) =    -1006.10881405


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




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


    POTLOK:  cpu time      0.4842: real time      0.4854
    SETDIJ:  cpu time      1.7769: real time      1.7819
    TRIAL :  cpu time      1.8722: real time      1.8779
    CORREC:  cpu time      3.0705: real time      3.0793
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3414: real time      7.3626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7694754E-03  (-0.5793606E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037998 magnetization       0.0179770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61884.98700623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15977890
  PAW double counting   =     84683.48290444   -92117.08478640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.15620714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10804458 eV

  energy without entropy =    -1006.10804458  energy(sigma->0) =    -1006.10804458


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4203
    SETDIJ:  cpu time      1.8900: real time      1.8953
    TRIAL :  cpu time      1.7093: real time      1.7144
    CORREC:  cpu time      2.6540: real time      2.6616
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.8101: real time      6.8299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5558194E-04  ( 0.9195151E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2043751 magnetization       0.0179682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61885.45897583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18131364
  PAW double counting   =     84683.68551725   -92117.45859860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.53462846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10810016 eV

  energy without entropy =    -1006.10810016  energy(sigma->0) =    -1006.10810016


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4151
    SETDIJ:  cpu time      1.8516: real time      1.8566
    TRIAL :  cpu time      1.7940: real time      1.7995
    CORREC:  cpu time      2.7213: real time      2.7289
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      6.9291: real time      6.9492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4377769E-04  ( 0.3398553E-02)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2041880 magnetization       0.0179870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61885.72879471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19830644
  PAW double counting   =     84683.27020380   -92117.03932192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.28580939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10814394 eV

  energy without entropy =    -1006.10814394  energy(sigma->0) =    -1006.10814394


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4309: real time      0.4321
    SETDIJ:  cpu time      1.8513: real time      1.8565
    TRIAL :  cpu time      1.8089: real time      1.8147
    CORREC:  cpu time      3.2385: real time      3.2476
    CHARGE:  cpu time      0.1523: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.4833: real time      7.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3414006E-04  (-0.6197485E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2086495 magnetization       0.0179593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61885.77878626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20485706
  PAW double counting   =     84682.80279501   -92116.50048965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.31382609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10817808 eV

  energy without entropy =    -1006.10817808  energy(sigma->0) =    -1006.10817808


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4954: real time      0.4968
    SETDIJ:  cpu time      1.8485: real time      1.8536
    TRIAL :  cpu time      1.8314: real time      1.8366
    CORREC:  cpu time      3.1978: real time      3.2071
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5125: real time      7.5341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3050623E-04  (-0.7363986E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2065903 magnetization       0.0180103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61886.93813009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26924161
  PAW double counting   =     84681.97030962   -92115.85965432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.02724725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10820858 eV

  energy without entropy =    -1006.10820858  energy(sigma->0) =    -1006.10820858


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4215
    SETDIJ:  cpu time      1.8461: real time      1.8504
    TRIAL :  cpu time      1.7260: real time      1.7306
    CORREC:  cpu time      3.1377: real time      3.1465
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2678: real time      7.2873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7722883E-04  (-0.1487911E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2078394 magnetization       0.0180083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61886.57306473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25655259
  PAW double counting   =     84681.35902520   -92115.02915206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.59891866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10828581 eV

  energy without entropy =    -1006.10828581  energy(sigma->0) =    -1006.10828581


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4184
    SETDIJ:  cpu time      1.8749: real time      1.8802
    TRIAL :  cpu time      1.7728: real time      1.7784
    CORREC:  cpu time      3.2187: real time      3.2279
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.4462: real time      7.4678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893016E-04  (-0.3191959E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2081130 magnetization       0.0180555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61886.91296479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27558123
  PAW double counting   =     84681.08945183   -92114.80762932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.23001554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10830474 eV

  energy without entropy =    -1006.10830474  energy(sigma->0) =    -1006.10830474


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4518
    SETDIJ:  cpu time      1.8701: real time      1.8754
    TRIAL :  cpu time      1.8052: real time      1.8107
    CORREC:  cpu time      3.1659: real time      3.1749
    CHARGE:  cpu time      0.1753: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      7.4683: real time      7.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3584275E-04  (-0.2219230E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2095644 magnetization       0.0180672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.29149884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30451564
  PAW double counting   =     84679.88964145   -92113.48046190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00780878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10834059 eV

  energy without entropy =    -1006.10834059  energy(sigma->0) =    -1006.10834059


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4905
    SETDIJ:  cpu time      1.8474: real time      1.8526
    TRIAL :  cpu time      1.8622: real time      1.8678
    CORREC:  cpu time      3.2323: real time      3.2415
    CHARGE:  cpu time      0.1368: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.5692: real time      7.5912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286205E-04  (-0.9848635E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2094979 magnetization       0.0180668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.93194778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34242928
  PAW double counting   =     84679.14524760   -92112.75819692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.38316748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836345 eV

  energy without entropy =    -1006.10836345  energy(sigma->0) =    -1006.10836345


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4193
    SETDIJ:  cpu time      1.8529: real time      1.8580
    TRIAL :  cpu time      1.7074: real time      1.7126
    CORREC:  cpu time      3.1203: real time      3.1293
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2369: real time      7.2577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6392656E-07  (-0.6687862E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2093016 magnetization       0.0180665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.95775971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34365317
  PAW double counting   =     84679.14857223   -92112.76415997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.35594096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836338 eV

  energy without entropy =    -1006.10836338  energy(sigma->0) =    -1006.10836338


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4189
    SETDIJ:  cpu time      1.8583: real time      1.8633
    TRIAL :  cpu time      1.7560: real time      1.7614
    CORREC:  cpu time      3.2266: real time      3.2359
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4031: real time      7.4246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9690120E-07  (-0.7164145E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2090902 magnetization       0.0180660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.94630618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34282279
  PAW double counting   =     84679.17551698   -92112.78832212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.36934680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836348 eV

  energy without entropy =    -1006.10836348  energy(sigma->0) =    -1006.10836348


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4451
    SETDIJ:  cpu time      1.8556: real time      1.8607
    TRIAL :  cpu time      1.8270: real time      1.8322
    CORREC:  cpu time      3.1817: real time      3.1909
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4516: real time      7.4728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860907E-06  (-0.8102003E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2088511 magnetization       0.0180653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.93345004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34191156
  PAW double counting   =     84679.20174455   -92112.81150019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.38434151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836377 eV

  energy without entropy =    -1006.10836377  energy(sigma->0) =    -1006.10836377


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4913: real time      0.4926
    SETDIJ:  cpu time      1.8539: real time      1.8589
    TRIAL :  cpu time      1.8690: real time      1.8746
    CORREC:  cpu time      3.2293: real time      3.2386
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5815: real time      7.6034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5555339E-06  (-0.1016647E-05)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2085495 magnetization       0.0180640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.91890466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34089141
  PAW double counting   =     84679.22813036   -92112.83446599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.40128729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836432 eV

  energy without entropy =    -1006.10836432  energy(sigma->0) =    -1006.10836432


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4202
    SETDIJ:  cpu time      1.8404: real time      1.8456
    TRIAL :  cpu time      1.7135: real time      1.7185
    CORREC:  cpu time      3.1360: real time      3.1448
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2467: real time      7.2708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060631E-05  (-0.1961812E-05)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2079614 magnetization       0.0180607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.90129029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33966157
  PAW double counting   =     84679.25645755   -92112.85847003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.42199604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836538 eV

  energy without entropy =    -1006.10836538  energy(sigma->0) =    -1006.10836538


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8484: real time      1.8535
    TRIAL :  cpu time      1.7223: real time      1.7276
    CORREC:  cpu time     12.8404: real time     12.8770
    CHARGE:  cpu time      0.1683: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time     17.0017: real time     17.0887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3274574E-05  ( 0.2722638E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2065443 magnetization       0.0180529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.87038975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33750536
  PAW double counting   =     84679.29804939   -92112.89131114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.45949436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836866 eV

  energy without entropy =    -1006.10836866  energy(sigma->0) =    -1006.10836866


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4893: real time      0.4906
    SETDIJ:  cpu time      1.8532: real time      1.8582
    TRIAL :  cpu time      1.8179: real time      1.8234
    CORREC:  cpu time      2.6910: real time      2.6985
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.9894: real time      7.0095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5800452E-05  ( 0.1222594E-05)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2063702 magnetization       0.0180524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.82197461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33404811
  PAW double counting   =     84679.32049217   -92112.88999815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52821384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10837446 eV

  energy without entropy =    -1006.10837446  energy(sigma->0) =    -1006.10837446


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4174
    SETDIJ:  cpu time      1.8695: real time      1.8745
    TRIAL :  cpu time      1.7000: real time      1.7052
    CORREC:  cpu time      2.6450: real time      2.6522
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.7688: real time      6.7879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2074303E-05  ( 0.1541305E-05)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2061972 magnetization       0.0180525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.83750425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33502944
  PAW double counting   =     84679.27371618   -92112.83716637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.51972339
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10837653 eV

  energy without entropy =    -1006.10837653  energy(sigma->0) =    -1006.10837653


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4192
    SETDIJ:  cpu time      1.8913: real time      1.8966
    TRIAL :  cpu time      1.8956: real time      1.9012
    CORREC:  cpu time      2.7331: real time      2.7405
    CHARGE:  cpu time      0.1463: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.0855: real time      7.1060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772540E-05  ( 0.1348774E-05)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2060284 magnetization       0.0180536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.85196571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33592777
  PAW double counting   =     84679.23276733   -92112.79048766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.51189189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10837831 eV

  energy without entropy =    -1006.10837831  energy(sigma->0) =    -1006.10837831


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      1.8635: real time      1.8687
    TRIAL :  cpu time      1.7876: real time      1.7930
    CORREC:  cpu time      3.3504: real time      3.3599
    CHARGE:  cpu time      0.1683: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.6167: real time      7.6387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806940E-05  (-0.7934576E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2059509 magnetization       0.0180542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.86418418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33670399
  PAW double counting   =     84679.19460140   -92112.74654559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.50622758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10838011 eV

  energy without entropy =    -1006.10838011  energy(sigma->0) =    -1006.10838011


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4874: real time      0.4888
    SETDIJ:  cpu time      1.9040: real time      1.9093
    TRIAL :  cpu time      1.8380: real time      1.8433
    CORREC:  cpu time      2.7583: real time      2.7661
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1270: real time      7.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9487849E-06  ( 0.5764240E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2056025 magnetization       0.0180550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.87316266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33721724
  PAW double counting   =     84679.17574046   -92112.72591979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.49952816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10838106 eV

  energy without entropy =    -1006.10838106  energy(sigma->0) =    -1006.10838106


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8503: real time      1.8554
    TRIAL :  cpu time      1.7145: real time      1.7194
    CORREC:  cpu time      3.2081: real time      3.2174
    CHARGE:  cpu time      0.1819: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      7.3766: real time      7.3980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4728732E-05  (-0.1205027E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037747 magnetization       0.0180655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61887.89838768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33882270
  PAW double counting   =     84679.09231727   -92112.63095498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.48745494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10838579 eV

  energy without entropy =    -1006.10838579  energy(sigma->0) =    -1006.10838579


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4854: real time      0.4868
    SETDIJ:  cpu time      1.8804: real time      1.8856
    TRIAL :  cpu time      1.7629: real time      1.7681
    CORREC:  cpu time      3.1545: real time      3.1634
    CHARGE:  cpu time      0.1436: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.4281: real time      7.4494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1893225E-04  (-0.3397184E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037879 magnetization       0.0180651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61888.03952543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34762050
  PAW double counting   =     84678.66286230   -92112.14329069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.41330540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10836686 eV

  energy without entropy =    -1006.10836686  energy(sigma->0) =    -1006.10836686


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4369
    SETDIJ:  cpu time      1.8507: real time      1.8557
    TRIAL :  cpu time      1.8284: real time      1.8340
    CORREC:  cpu time      3.1898: real time      3.1991
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.4489: real time      7.4704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3385496E-04  (-0.1220237E-06)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037645 magnetization       0.0180649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61888.04358160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34779675
  PAW double counting   =     84678.66965856   -92112.15180229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.40774399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10840071 eV

  energy without entropy =    -1006.10840071  energy(sigma->0) =    -1006.10840071


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4941: real time      0.4955
    SETDIJ:  cpu time      1.8637: real time      1.8687
    TRIAL :  cpu time      1.9013: real time      1.9069
    CORREC:  cpu time      3.2238: real time      3.2330
    EDDIAG:  cpu time      0.5155: real time      0.5170
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      8.1546: real time      8.1780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3058813E-07  (-0.4608044E-07)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037520 magnetization       0.0180652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.83178971
  Ewald energy   TEWEN  =     -7896.63135947
  -Hartree energ DENC   =    -61888.04324405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34780221
  PAW double counting   =     84678.67178980   -92112.15263375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.40938674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10840068 eV

  energy without entropy =    -1006.10840068  energy(sigma->0) =    -1006.10840068


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


  average scaling for gradient   0.8205


 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 -85.5658       2 -52.8114       3 -52.2986       4 -52.4904       5 -53.3405
       6 -52.1810       7 -52.3344       8 -53.3185       9 -53.0952      10-104.4819
      11-105.3392      12-105.2392      13-105.2144      14-104.6682      15-104.7497
      16-104.4860      17-105.2777      18-105.5167      19-105.8286      20-104.5711
      21-106.0490      22-105.0364      23-104.5909      24 -85.6687      25 -85.5770
      26 -85.1270      27 -85.0521      28 -85.3446      29 -85.3981      30 -85.6349
      31 -84.2459      32 -85.1291      33 -84.9315      34 -84.4381      35 -84.7770
      36 -85.4002      37 -85.3782      38-124.7803      39-125.7624      40-123.9649
      41-125.3298      42-124.3440      43-124.3672      44-125.1717      45-125.5649
      46-125.4321      47-124.1214      48-126.0943      49-125.1540      50-125.1478
      51-125.6179      52-125.3549      53-124.5650      54-124.9042      55-125.8724
      56-122.4558      57-125.7842      58-124.6038      59-126.8051      60-123.8295
      61-123.7228      62-126.5336      63-123.9146      64-125.1724      65-122.4483
      66-123.7520      67-124.7019      68-122.4559      69-126.7116      70-125.9001
      71-126.0516      72-125.2130      73-125.6367      74-124.5707      75-123.8705
      76-125.0269      77-126.2705      78-125.0982      79-125.2689      80-125.5025
      81-124.9793      82-125.0778      83-125.1911      84-123.7184      85-125.8499
      86-123.5648      87-125.8279      88-123.8860      89-124.4740      90-125.6041
      91-126.2600      92-124.5440      93-124.8104      94-125.5270      95-125.3240
      96-125.1441      97-125.4453      98-125.3442      99-125.4174     100-124.7302
     101-124.9963     102-125.0755     103-125.4032     104-124.9251     105-125.6457
     106-125.2613     107-125.0937     108-124.7834     109-125.3053
 
 
 
 E-fermi :   1.6137     XC(G=0):  -6.8982     alpha+bet : -6.3269

 Fermi energy:         1.6136668783

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2864      1.00000
      2    -139.2631      1.00000
      3    -139.0396      1.00000
      4    -138.7467      1.00000
      5    -138.4323      1.00000
      6    -138.2694      1.00000
      7    -138.2320      1.00000
      8    -138.1134      1.00000
      9    -112.8534      1.00000
     10    -106.8730      1.00000
     11    -106.6533      1.00000
     12    -106.3423      1.00000
     13    -106.1636      1.00000
     14    -106.1000      1.00000
     15    -106.0633      1.00000
     16    -106.0383      1.00000
     17    -105.8600      1.00000
     18    -105.5748      1.00000
     19    -105.4913      1.00000
     20    -105.4123      1.00000
     21    -105.3924      1.00000
     22    -105.3101      1.00000
     23    -105.3053      1.00000
     24     -93.5332      1.00000
     25     -93.5160      1.00000
     26     -93.5139      1.00000
     27     -93.4852      1.00000
     28     -93.4620      1.00000
     29     -93.4414      1.00000
     30     -93.2845      1.00000
     31     -93.2673      1.00000
     32     -93.2192      1.00000
     33     -92.9984      1.00000
     34     -92.9733      1.00000
     35     -92.9138      1.00000
     36     -92.6946      1.00000
     37     -92.6544      1.00000
     38     -92.5979      1.00000
     39     -92.5390      1.00000
     40     -92.5110      1.00000
     41     -92.4772      1.00000
     42     -92.4402      1.00000
     43     -92.4299      1.00000
     44     -92.3890      1.00000
     45     -92.3826      1.00000
     46     -92.3362      1.00000
     47     -92.2670      1.00000
     48     -68.7899      1.00000
     49     -68.7519      1.00000
     50     -68.7310      1.00000
     51     -66.6158      1.00000
     52     -66.6000      1.00000
     53     -66.5908      1.00000
     54     -66.3993      1.00000
     55     -66.3782      1.00000
     56     -66.3684      1.00000
     57     -66.1001      1.00000
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    519       9.8480      0.00000
    520       9.8788      0.00000
 Fermi energy:         1.6136668783

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2864      1.00000
      2    -139.2631      1.00000
      3    -139.0396      1.00000
      4    -138.7466      1.00000
      5    -138.4321      1.00000
      6    -138.2692      1.00000
      7    -138.2330      1.00000
      8    -138.1135      1.00000
      9    -112.8652      1.00000
     10    -106.8730      1.00000
     11    -106.6533      1.00000
     12    -106.3423      1.00000
     13    -106.1636      1.00000
     14    -106.1001      1.00000
     15    -106.0633      1.00000
     16    -106.0383      1.00000
     17    -105.8600      1.00000
     18    -105.5748      1.00000
     19    -105.4914      1.00000
     20    -105.4124      1.00000
     21    -105.3924      1.00000
     22    -105.3101      1.00000
     23    -105.3053      1.00000
     24     -93.5332      1.00000
     25     -93.5161      1.00000
     26     -93.5139      1.00000
     27     -93.4852      1.00000
     28     -93.4620      1.00000
     29     -93.4414      1.00000
     30     -93.2845      1.00000
     31     -93.2673      1.00000
     32     -93.2192      1.00000
     33     -92.9984      1.00000
     34     -92.9733      1.00000
     35     -92.9138      1.00000
     36     -92.6945      1.00000
     37     -92.6543      1.00000
     38     -92.5979      1.00000
     39     -92.5391      1.00000
     40     -92.5106      1.00000
     41     -92.4775      1.00000
     42     -92.4395      1.00000
     43     -92.4300      1.00000
     44     -92.3890      1.00000
     45     -92.3826      1.00000
     46     -92.3362      1.00000
     47     -92.2670      1.00000
     48     -68.8195      1.00000
     49     -68.7918      1.00000
     50     -68.7498      1.00000
     51     -66.6158      1.00000
     52     -66.6000      1.00000
     53     -66.5908      1.00000
     54     -66.3993      1.00000
     55     -66.3782      1.00000
     56     -66.3684      1.00000
     57     -66.1001      1.00000
     58     -66.0743      1.00000
     59     -66.0367      1.00000
     60     -65.9278      1.00000
     61     -65.8867      1.00000
     62     -65.8658      1.00000
     63     -65.8623      1.00000
     64     -65.8330      1.00000
     65     -65.8293      1.00000
     66     -65.8001      1.00000
     67     -65.7882      1.00000
     68     -65.7830      1.00000
     69     -65.7711      1.00000
     70     -65.7638      1.00000
     71     -65.7294      1.00000
     72     -65.6163      1.00000
     73     -65.5966      1.00000
     74     -65.5529      1.00000
     75     -65.3484      1.00000
     76     -65.3169      1.00000
     77     -65.2605      1.00000
     78     -65.2398      1.00000
     79     -65.2343      1.00000
     80     -65.1947      1.00000
     81     -65.1742      1.00000
     82     -65.1622      1.00000
     83     -65.1562      1.00000
     84     -65.1268      1.00000
     85     -65.0946      1.00000
     86     -65.0707      1.00000
     87     -65.0643      1.00000
     88     -65.0612      1.00000
     89     -65.0532      1.00000
     90     -65.0391      1.00000
     91     -64.9804      1.00000
     92     -64.9776      1.00000
     93     -25.4867      1.00000
     94     -25.3881      1.00000
     95     -25.2033      1.00000
     96     -24.8176      1.00000
     97     -24.5800      1.00000
     98     -24.5439      1.00000
     99     -24.4336      1.00000
    100     -24.4062      1.00000
    101     -24.3009      1.00000
    102     -24.1996      1.00000
    103     -24.1724      1.00000
    104     -24.0592      1.00000
    105     -23.7985      1.00000
    106     -23.5863      1.00000
    107     -23.2889      1.00000
    108     -22.9441      1.00000
    109     -22.9273      1.00000
    110     -22.7790      1.00000
    111     -22.7612      1.00000
    112     -22.6680      1.00000
    113     -22.6361      1.00000
    114     -22.5784      1.00000
    115     -22.4899      1.00000
    116     -22.4311      1.00000
    117     -22.4127      1.00000
    118     -22.3892      1.00000
    119     -22.3119      1.00000
    120     -22.2438      1.00000
    121     -22.1806      1.00000
    122     -22.1363      1.00000
    123     -22.1153      1.00000
    124     -22.0868      1.00000
    125     -22.0767      1.00000
    126     -22.0325      1.00000
    127     -22.0255      1.00000
    128     -21.9612      1.00000
    129     -21.9297      1.00000
    130     -21.9078      1.00000
    131     -21.8987      1.00000
    132     -21.8737      1.00000
    133     -21.8359      1.00000
    134     -21.8173      1.00000
    135     -21.7852      1.00000
    136     -21.7585      1.00000
    137     -21.7117      1.00000
    138     -21.7089      1.00000
    139     -21.6605      1.00000
    140     -21.6040      1.00000
    141     -21.5631      1.00000
    142     -21.5269      1.00000
    143     -21.4953      1.00000
    144     -21.3705      1.00000
    145     -21.3441      1.00000
    146     -21.2759      1.00000
    147     -21.1759      1.00000
    148     -21.1157      1.00000
    149     -21.0521      1.00000
    150     -20.7813      1.00000
    151     -20.7556      1.00000
    152     -20.6578      1.00000
    153     -20.5080      1.00000
    154     -20.4817      1.00000
    155     -20.4442      1.00000
    156     -20.3515      1.00000
    157     -20.2533      1.00000
    158     -20.1755      1.00000
    159     -20.0669      1.00000
    160     -20.0224      1.00000
    161     -19.9142      1.00000
    162     -18.5406      1.00000
    163     -18.5337      1.00000
    164     -18.5149      1.00000
    165     -13.8956      1.00000
    166     -13.5081      1.00000
    167     -13.4026      1.00000
    168     -12.7219      1.00000
    169     -12.6155      1.00000
    170     -12.3887      1.00000
    171     -12.3160      1.00000
    172     -11.7316      1.00000
    173     -11.6511      1.00000
    174     -11.5492      1.00000
    175     -11.4832      1.00000
    176     -11.3163      1.00000
    177     -11.1712      1.00000
    178     -10.9751      1.00000
    179     -10.7678      1.00000
    180     -10.6424      1.00000
    181     -10.4867      1.00000
    182     -10.4316      1.00000
    183     -10.1781      1.00000
    184     -10.1640      1.00000
    185     -10.0784      1.00000
    186     -10.0324      1.00000
    187      -9.9354      1.00000
    188      -9.8671      1.00000
    189      -9.8027      1.00000
    190      -9.7694      1.00000
    191      -9.6841      1.00000
    192      -9.6484      1.00000
    193      -9.5813      1.00000
    194      -9.4738      1.00000
    195      -9.4569      1.00000
    196      -9.3910      1.00000
    197      -9.3210      1.00000
    198      -9.2202      1.00000
    199      -9.1956      1.00000
    200      -9.1544      1.00000
    201      -9.0755      1.00000
    202      -9.0197      1.00000
    203      -8.9809      1.00000
    204      -8.9597      1.00000
    205      -8.8736      1.00000
    206      -8.7888      1.00000
    207      -8.7509      1.00000
    208      -8.7385      1.00000
    209      -8.6275      1.00000
    210      -8.6022      1.00000
    211      -8.5763      1.00000
    212      -8.5288      1.00000
    213      -8.4946      1.00000
    214      -8.4550      1.00000
    215      -8.3834      1.00000
    216      -8.3361      1.00000
    217      -8.2439      1.00000
    218      -8.1295      1.00000
    219      -7.9250      1.00000
    220      -7.7819      1.00000
    221      -7.7640      1.00000
    222      -7.6363      1.00000
    223      -7.6097      1.00000
    224      -7.4217      1.00000
    225      -7.3693      1.00000
    226      -7.3168      1.00000
    227      -7.2703      1.00000
    228      -7.1899      1.00000
    229      -7.0473      1.00000
    230      -6.9804      1.00000
    231      -6.9565      1.00000
    232      -6.8611      1.00000
    233      -6.8263      1.00000
    234      -6.7919      1.00000
    235      -6.7678      1.00000
    236      -6.7195      1.00000
    237      -6.6489      1.00000
    238      -6.6256      1.00000
    239      -6.5630      1.00000
    240      -6.5403      1.00000
    241      -6.5248      1.00000
    242      -6.5095      1.00000
    243      -6.4599      1.00000
    244      -6.4408      1.00000
    245      -6.4283      1.00000
    246      -6.3719      1.00000
    247      -6.3362      1.00000
    248      -6.3197      1.00000
    249      -6.3006      1.00000
    250      -6.2842      1.00000
    251      -6.2595      1.00000
    252      -6.2400      1.00000
    253      -6.2175      1.00000
    254      -6.1803      1.00000
    255      -6.1422      1.00000
    256      -6.1302      1.00000
    257      -6.0838      1.00000
    258      -6.0264      1.00000
    259      -5.9883      1.00000
    260      -5.9682      1.00000
    261      -5.9287      1.00000
    262      -5.8495      1.00000
    263      -5.7836      1.00000
    264      -5.7535      1.00000
    265      -5.7330      1.00000
    266      -5.7078      1.00000
    267      -5.7021      1.00000
    268      -5.6283      1.00000
    269      -5.5934      1.00000
    270      -5.5430      1.00000
    271      -5.5044      1.00000
    272      -5.4628      1.00000
    273      -5.4181      1.00000
    274      -5.3909      1.00000
    275      -5.3627      1.00000
    276      -5.3170      1.00000
    277      -5.2675      1.00000
    278      -5.2262      1.00000
    279      -5.2168      1.00000
    280      -5.1790      1.00000
    281      -5.1581      1.00000
    282      -5.1445      1.00000
    283      -5.1182      1.00000
    284      -5.0584      1.00000
    285      -5.0409      1.00000
    286      -5.0076      1.00000
    287      -4.9808      1.00000
    288      -4.9324      1.00000
    289      -4.9137      1.00000
    290      -4.8979      1.00000
    291      -4.8708      1.00000
    292      -4.8657      1.00000
    293      -4.8391      1.00000
    294      -4.8091      1.00000
    295      -4.7884      1.00000
    296      -4.7597      1.00000
    297      -4.7018      1.00000
    298      -4.6872      1.00000
    299      -4.6675      1.00000
    300      -4.6587      1.00000
    301      -4.6174      1.00000
    302      -4.6066      1.00000
    303      -4.5590      1.00000
    304      -4.5366      1.00000
    305      -4.5090      1.00000
    306      -4.4963      1.00000
    307      -4.4784      1.00000
    308      -4.4536      1.00000
    309      -4.4237      1.00000
    310      -4.4003      1.00000
    311      -4.3766      1.00000
    312      -4.3716      1.00000
    313      -4.3561      1.00000
    314      -4.3393      1.00000
    315      -4.2926      1.00000
    316      -4.2563      1.00000
    317      -4.2287      1.00000
    318      -4.2050      1.00000
    319      -4.1738      1.00000
    320      -4.1105      1.00000
    321      -4.0887      1.00000
    322      -4.0689      1.00000
    323      -4.0604      1.00000
    324      -4.0444      1.00000
    325      -4.0369      1.00000
    326      -4.0050      1.00000
    327      -3.9838      1.00000
    328      -3.9720      1.00000
    329      -3.9423      1.00000
    330      -3.9138      1.00000
    331      -3.9092      1.00000
    332      -3.8844      1.00000
    333      -3.8682      1.00000
    334      -3.8543      1.00000
    335      -3.8368      1.00000
    336      -3.8167      1.00000
    337      -3.7850      1.00000
    338      -3.7518      1.00000
    339      -3.7297      1.00000
    340      -3.6915      1.00000
    341      -3.6673      1.00000
    342      -3.6361      1.00000
    343      -3.6249      1.00000
    344      -3.6085      1.00000
    345      -3.5611      1.00000
    346      -3.5192      1.00000
    347      -3.5134      1.00000
    348      -3.4900      1.00000
    349      -3.4790      1.00000
    350      -3.4329      1.00000
    351      -3.4206      1.00000
    352      -3.3523      1.00000
    353      -3.3454      1.00000
    354      -3.3090      1.00000
    355      -3.2395      1.00000
    356      -3.2106      1.00000
    357      -3.1817      1.00000
    358      -3.1643      1.00000
    359      -3.1441      1.00000
    360      -3.1211      1.00000
    361      -3.0862      1.00000
    362      -3.0718      1.00000
    363      -3.0442      1.00000
    364      -3.0198      1.00000
    365      -3.0112      1.00000
    366      -2.9909      1.00000
    367      -2.9139      1.00000
    368      -2.8842      1.00000
    369      -2.8560      1.00000
    370      -2.8325      1.00000
    371      -2.7522      1.00000
    372      -2.6345      1.00000
    373      -2.6325      1.00000
    374      -2.5935      1.00000
    375      -2.2518      1.00000
    376      -2.2066      1.00000
    377      -2.2048      1.00000
    378      -2.0297      1.00000
    379      -2.0156      1.00000
    380      -1.9914      1.00000
    381       0.4446      1.00000
    382       0.4589      1.00000
    383       0.4874      1.00000
    384       0.4903      1.00000
    385       0.5612      1.00000
    386       1.2631      1.00000
    387       3.6239      0.00000
    388       4.3560      0.00000
    389       4.4476      0.00000
    390       4.6993      0.00000
    391       4.8393      0.00000
    392       5.0262      0.00000
    393       5.0512      0.00000
    394       5.2063      0.00000
    395       5.3432      0.00000
    396       5.4225      0.00000
    397       5.4786      0.00000
    398       5.6136      0.00000
    399       5.7254      0.00000
    400       5.7924      0.00000
    401       5.8885      0.00000
    402       5.9227      0.00000
    403       5.9670      0.00000
    404       6.0145      0.00000
    405       6.0277      0.00000
    406       6.0874      0.00000
    407       6.1667      0.00000
    408       6.2542      0.00000
    409       6.3393      0.00000
    410       6.3908      0.00000
    411       6.5163      0.00000
    412       6.5616      0.00000
    413       6.6146      0.00000
    414       6.6401      0.00000
    415       6.6900      0.00000
    416       6.7659      0.00000
    417       6.7786      0.00000
    418       6.8377      0.00000
    419       6.8796      0.00000
    420       6.9194      0.00000
    421       6.9309      0.00000
    422       6.9535      0.00000
    423       6.9686      0.00000
    424       7.0132      0.00000
    425       7.0543      0.00000
    426       7.0682      0.00000
    427       7.0933      0.00000
    428       7.1259      0.00000
    429       7.1410      0.00000
    430       7.1814      0.00000
    431       7.1959      0.00000
    432       7.2123      0.00000
    433       7.2564      0.00000
    434       7.2717      0.00000
    435       7.3205      0.00000
    436       7.3549      0.00000
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    442       7.4958      0.00000
    443       7.5090      0.00000
    444       7.5236      0.00000
    445       7.5631      0.00000
    446       7.5989      0.00000
    447       7.6260      0.00000
    448       7.6725      0.00000
    449       7.6964      0.00000
    450       7.7245      0.00000
    451       7.7561      0.00000
    452       7.7571      0.00000
    453       7.8009      0.00000
    454       7.8096      0.00000
    455       7.8704      0.00000
    456       7.8920      0.00000
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    458       7.9567      0.00000
    459       7.9818      0.00000
    460       7.9922      0.00000
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    462       8.0554      0.00000
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    474       8.4126      0.00000
    475       8.4192      0.00000
    476       8.4294      0.00000
    477       8.4709      0.00000
    478       8.5143      0.00000
    479       8.5266      0.00000
    480       8.5779      0.00000
    481       8.6354      0.00000
    482       8.6481      0.00000
    483       8.6893      0.00000
    484       8.7073      0.00000
    485       8.7286      0.00000
    486       8.7701      0.00000
    487       8.7937      0.00000
    488       8.8091      0.00000
    489       8.8618      0.00000
    490       8.8873      0.00000
    491       8.9233      0.00000
    492       8.9444      0.00000
    493       9.0037      0.00000
    494       9.0289      0.00000
    495       9.0541      0.00000
    496       9.0903      0.00000
    497       9.1055      0.00000
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    499       9.1820      0.00000
    500       9.2013      0.00000
    501       9.2251      0.00000
    502       9.2572      0.00000
    503       9.2942      0.00000
    504       9.3201      0.00000
    505       9.3277      0.00000
    506       9.3836      0.00000
    507       9.4195      0.00000
    508       9.4346      0.00000
    509       9.4484      0.00000
    510       9.5174      0.00000
    511       9.5380      0.00000
    512       9.5581      0.00000
    513       9.6054      0.00000
    514       9.6386      0.00000
    515       9.6995      0.00000
    516       9.7213      0.00000
    517       9.8039      0.00000
    518       9.8235      0.00000
    519       9.8286      0.00000
    520       9.8687      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
-79.979  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.031
 15.817   3.761  -6.483   0.001  -0.006  -0.003   0.000  -0.005
-16.196  -6.483  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.480   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.018   0.002 -72.490  -0.003   0.002 -63.209
  0.023  -0.003   0.001   0.005  -0.003 -72.468   0.005  -0.000
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.031  -0.005  -0.012   0.002 -63.209  -0.000   0.002 -55.166
  0.020  -0.002   0.002   0.005  -0.000 -63.204   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.006  -0.008   5.441  -0.006
  0.015  -0.005   0.026  -0.006   8.910  -0.021  -0.006   5.276
  0.007  -0.005   0.013  -0.008  -0.021   9.053  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.046  -0.000   0.012
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.010   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.069  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.031   0.000  -0.010
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.002  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.001  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.009  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.006
 -0.010   0.001  -0.001 -72.535   0.005   0.024 -63.252   0.004
  0.048  -0.013   0.017   0.005 -72.451   0.004   0.004 -63.181
  0.024  -0.004   0.005   0.024   0.004 -72.492   0.020   0.004
 -0.008   0.000  -0.002 -63.252   0.004   0.020 -55.211   0.003
  0.043  -0.012   0.006   0.004 -63.181   0.004   0.003 -55.152
  0.021  -0.003   0.004   0.020   0.004 -63.215   0.017   0.003
 -0.000   0.003  -0.011   9.034   0.002   0.013   5.397   0.002
  0.055   0.010  -0.046   0.002   9.083   0.001   0.002   5.431
  0.011  -0.003   0.008   0.013   0.001   9.058   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.005   0.017   0.000
  0.005  -0.001   0.003   0.048  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.015   0.046   0.000   0.013
  0.023  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.001
 -0.021   0.016  -0.057  -0.004  -0.058   0.005  -0.002  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.057
 -0.006  -0.008   0.005   0.002   0.014   0.027   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.001  -0.001   0.000  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.002
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.009   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.015  -0.202  -0.057
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.991   0.013   0.005  -0.011  -0.014  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.357   0.056  -0.014  -0.401  -0.060   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.022
  0.000   0.009   0.000   0.005   0.056   2.017  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.001  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.014  -0.005   0.038   0.015   0.005  -0.001  -0.000  -0.000  -0.046  -0.074   0.006   0.002
 -0.001   0.175  -0.002  -0.014  -0.401  -0.060   0.015   0.454   0.063  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.011  -0.000  -0.005  -0.060  -0.038   0.005   0.063   0.067  -0.000  -0.002  -0.002   0.001   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.001  -0.046   0.008   0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.074   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.006  -0.105  -0.059   0.006   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.957  -0.006
 -0.000  -0.057   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.006   2.001
 -0.000  -0.016  -0.000   0.024  -0.013   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.034  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.862   0.001   0.019   0.317   0.035  -0.021  -0.346  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.002   0.009   0.000  -0.000  -0.000   0.000   0.004   0.044   0.007   0.004
  0.000   0.317  -0.001  -0.008  -0.113  -0.012   0.009   0.134   0.014  -0.000  -0.003  -0.000   0.009   0.010   0.108   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.021   0.000   0.002   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.346   0.001   0.009   0.134   0.014  -0.010  -0.157  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.044   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.108   0.001  -0.008  -0.117  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2477: real time      0.2484
    STRESS:  cpu time      2.4963: real time      2.5028
    FORCOR:  cpu time      0.3783: real time      0.3793
    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  1029.83179  1029.83179  1029.83179
  Ewald      54.80313  -921.29854 -7030.48340  -240.94328  -527.74235 -2438.67494
  Hartree 22988.06745 22078.15830 16821.81868  -243.61809  -495.83073 -2319.58163
  E(xc)   -4579.34900 -4579.78326 -4579.69824     0.47059     0.05250     0.25789
  Local  -38476.56288-36578.14572-25197.85793   475.59824  1022.76462  4760.97244
  n-local   431.16726   434.94619   418.52988    -4.59102    -0.86330    -4.33399
  augment  3758.40205  3755.72201  3753.41769     2.23820    -0.13223    -0.15461
  Kinetic 14793.83227 14780.67819 14784.29234    10.90478     1.70207     1.55333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19206     0.10897    -0.14918     0.05942    -0.04942     0.03850
  in kB       0.13844     0.07855    -0.10753     0.04283    -0.03562     0.02775
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.73
      direct lattice vectors                 reciprocal lattice vectors
    13.894169953  0.033795133  0.091688335     0.071876491  0.041421957 -0.000698460
    -6.919215579 12.006249041 -0.009459302    -0.000200327  0.083174275 -0.000300005
     0.101505621  0.048240386 13.306535570    -0.000495405 -0.000226290  0.075155640

  length of vectors
    13.894513578 13.857331985 13.307010160     0.082960812  0.083175057  0.075157614


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.805E+03 0.404E+03 -.106E+04   0.806E+03 -.403E+03 0.106E+04   -.807E+00 -.543E+00 -.875E+01
   0.165E+02 -.167E+03 -.344E+03   -.597E+01 0.168E+03 0.344E+03   -.106E+02 -.931E+00 0.488E+00
   -.120E+03 -.389E+03 0.179E+02   0.125E+03 0.398E+03 -.167E+02   -.479E+01 -.884E+01 -.129E+01
   -.742E+02 0.976E+01 -.390E+03   0.678E+02 -.183E+02 0.395E+03   0.646E+01 0.851E+01 -.402E+01
   -.330E+03 0.303E+02 -.259E+03   0.319E+03 -.304E+02 0.256E+03   0.107E+02 0.170E+00 0.307E+01
   0.260E+03 -.222E+02 0.285E+03   -.269E+03 0.222E+02 -.288E+03   0.920E+01 0.212E-01 0.241E+01
   0.212E+03 -.947E+02 0.351E+03   -.221E+03 0.953E+02 -.352E+03   0.877E+01 -.594E+00 0.130E+01
   0.325E+03 0.239E+03 0.378E+03   -.320E+03 -.229E+03 -.373E+03   -.522E+01 -.101E+02 -.464E+01
   0.488E+02 0.250E+03 0.313E+03   -.446E+02 -.241E+03 -.312E+03   -.421E+01 -.972E+01 -.944E+00
   -.130E+03 -.201E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.591E+01 -.849E+01 -.155E+01
   0.295E+03 0.663E+02 -.259E+03   -.290E+03 -.667E+02 0.261E+03   -.435E+01 0.357E+00 -.286E+01
   -.291E+02 -.391E+03 0.275E+03   0.327E+02 0.387E+03 -.279E+03   -.353E+01 0.406E+01 0.309E+01
   0.273E+03 0.376E+02 -.142E+03   -.272E+03 -.437E+02 0.144E+03   -.128E+01 0.621E+01 -.240E+01
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 -----------------------------------------------------------------------------------------------
   -.472E+01 0.195E+02 0.402E+01   -.455E-12 0.298E-12 -.178E-12   0.485E+01 -.193E+02 -.425E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98168      5.33098      8.81303         0.009663     -0.007295     -0.003536
     -1.50718     10.50008     10.46568        -0.001126      0.032622     -0.023282
      5.38595      6.66502      6.01635        -0.011084     -0.002212     -0.019131
      1.72668      5.45305     10.39780         0.010264      0.010598      0.027590
      8.54581      1.56064      6.11543        -0.010764      0.013958      0.006125
     -1.42480     10.72756      7.29990        -0.007633     -0.002779      0.005525
      5.38380      6.61119      2.84316         0.003865      0.002022      0.003438
      1.49545      5.48332      7.26985        -0.003884     -0.011870     -0.017688
      8.51897      1.41197      3.00411        -0.018325      0.004319      0.012118
     -1.44784      2.69196      1.58344        -0.028049     -0.006180      0.001363
     -1.41887      5.42130     10.51410         0.033103     -0.015583     -0.053257
      3.00500      8.22847      7.16420         0.009492      0.018927     -0.019673
      5.40798      1.54402      6.22309         0.000558      0.021687      0.048400
     10.86830      0.19012     11.77971         0.002175     -0.004050     -0.019681
     10.02480      4.17355      2.80558        -0.001045     -0.005067      0.000642
     -2.94777      8.12370      7.14227         0.007816     -0.016926     -0.068757
      4.05520      3.92165      2.75525         0.002821      0.025476     -0.009842
      5.27489      9.40700      1.66141        -0.011464     -0.011440      0.061385
     -3.69198     11.92495      1.52135        -0.019869     -0.000445     -0.002696
      1.48525     10.81065     10.64454         0.004269      0.007305      0.006179
      8.50596      9.31515     11.83094        -0.018887      0.026765      0.011392
      1.72889      2.76246     11.72794        -0.011214     -0.016217     -0.021460
      8.42573      6.72959      6.21696         0.003785     -0.017332      0.012923
     -1.51641      5.35492      7.28871        -0.040840     -0.008653      0.028607
      8.45643      9.32205      1.62476        -0.000704      0.002937     -0.009268
     -3.78085     12.01497     11.68232        -0.000552     -0.004584     -0.004301
      5.48221      1.20762      2.99978         0.028570      0.006324     -0.020901
      5.38079      9.44029     11.76564         0.007679      0.005215     -0.009863
      3.13481      8.18174     10.39154        -0.004636      0.008814     -0.003660
     10.10405      4.13446      6.06799         0.016219      0.017992      0.004708
     -1.29119      2.63718     11.66991         0.007093     -0.011169      0.010177
      1.57057     10.90164      7.38264         0.004314     -0.024101     -0.020383
     -3.04673      7.96184     10.38669        -0.002575     -0.011039      0.009576
      1.57991      2.53516      1.65906         0.019371     -0.013757      0.004816
     10.85351      0.12041      1.72668         0.009176     -0.008041      0.004967
      8.37704      6.71771      2.95142         0.002389     -0.031026     -0.016538
      3.78635      4.09124      5.99586         0.020681      0.008923      0.008965
     11.66403      1.25695      2.31697        -0.004798      0.000775      0.004518
     -2.24698      9.13883     11.03804         0.006942      0.011708      0.025312
      0.22203      5.84259     10.76268        -0.003417      0.006013      0.007779
     -1.97350      6.65788      6.70700         0.008031     -0.016127     -0.002651
      1.81288      6.98458      6.88925        -0.002241     -0.000044     -0.014149
      7.07043      2.01243      6.45997         0.012641     -0.001726      0.029907
      4.89721     10.76551     11.24187        -0.003040      0.001089     -0.018211
      7.01667      9.67990      1.92511         0.019834      0.007295      0.011559
     -4.84745     10.92651     11.53148         0.000947     -0.006097     -0.005983
      8.85729      2.89385      2.58435         0.001579      0.029778     -0.023464
      4.60065      5.27172      6.60170        -0.024086     -0.014539      0.004121
      5.04464      2.52301      2.36522        -0.021159      0.009678     -0.008616
      2.26065      9.22785     11.02889         0.007793     -0.014199      0.001593
      0.16502     10.82064      6.75402         0.003707      0.005618     -0.009091
      9.24000      5.18738      6.69902         0.001955     -0.009610      0.014878
      0.11750      2.57450     11.06653         0.010057      0.020020     -0.010231
      2.16964      1.17394      2.06634        -0.000856      0.014090      0.060246
      6.98536      6.66013      2.30883         0.005131      0.005723     -0.003488
     11.53210      4.06795      2.08780         0.016510      0.002236     -0.005147
     -2.58153     11.70812     10.75840        -0.009532     -0.000536      0.013330
     -1.93478      3.98112     11.31883        -0.008485     -0.020202      0.020370
     -2.31824      4.16727      6.59054         0.020372      0.018178      0.010906
      4.46034      7.90587      6.34236         0.005608      0.005549     -0.009410
      4.87857      0.15991      7.06334        -0.010080     -0.014055      0.009263
      4.58709      8.26931     11.03789        -0.009118     -0.013916     -0.003975
      4.74955      8.01135      2.46938         0.008694      0.017139     -0.008207
      4.73851      0.02932      2.38200        -0.002356     -0.007266      0.011447
     -4.52941      7.99064      6.60524         0.013154      0.012128      0.013552
      2.37392      4.24332     11.18404         0.003693      0.004901      0.023381
      2.42952      3.65751      2.23831        -0.001839      0.020296     -0.012330
      9.28867      0.09796     11.24174         0.017232      0.003154      0.003777
      8.94268      8.16110      2.58712         0.000189      0.025458      0.007070
      9.06959      0.29506      7.02701         0.006404     -0.017489      0.005598
      2.30324      4.36358      6.35583         0.010063     -0.019820     -0.010974
     -4.51240      8.16515     10.75364        -0.011159     -0.015331     -0.004884
      9.36687      0.27260      2.18275         0.005702      0.004624     -0.008733
      0.17831      2.64771      2.22044         0.020015      0.004802      0.029259
     -0.14199     10.71002     11.20763        -0.004227     -0.005479      0.012272
     -2.53360      6.67614     11.00089        -0.005530      0.004547      0.030689
     -0.05876      5.05926      6.88067        -0.024661     -0.005385     -0.015054
      2.44181      9.84307      6.74172        -0.011514     -0.014618     -0.006257
      4.25729      2.81796      6.65313         0.012700     -0.013871     -0.000415
      6.82831      9.18615     11.40195         0.017312     -0.005029     -0.010116
      4.42144     10.79175      2.26204        -0.014183      0.018006      0.002224
      2.61435      1.34050     11.22644        -0.005485     -0.000395     -0.027918
      9.27848      5.70544      2.31019        -0.015358      0.031865      0.006054
      6.79429      6.64412      6.72908         0.001987     -0.002447      0.023652
      6.97586      0.97991      2.65600         0.017047      0.018108     -0.020757
     -2.09093      9.49618      6.57111         0.000961      0.003914     -0.005308
      2.67471      6.77608     10.76682        -0.003990     -0.002965      0.004561
      4.72452      5.35636      2.14005        -0.005156     -0.006534     -0.015793
     11.76218      1.55215     11.16737        -0.001540      0.002304     -0.021054
     -4.48758     10.40969      1.86099        -0.010990      0.004802      0.002923
      9.65293      2.72623      6.50905        -0.012702     -0.023138      0.017538
     -1.19798      2.47180     13.17616         0.005904     -0.001000      0.000930
     -1.33965     10.40900      8.88610         0.003560     -0.017500      0.009211
     -1.69801      5.18909      8.76971         0.006635      0.010740      0.020337
      3.29910      8.34059      8.90662        -0.001319     -0.004780      0.000769
      5.27997      1.23778      4.49533         0.011391      0.006581      0.018682
      5.13943      9.26809     13.24796         0.000644      0.002443     -0.043081
     -3.27349     12.04749     13.11927        -0.026701      0.032708     -0.005859
     10.22587      4.24608      4.58403        -0.017500     -0.004721      0.000431
      5.49814      6.39616      4.43341         0.007414     -0.011803     -0.010980
     -2.83896      7.99161      8.90006         0.003746     -0.002319      0.001591
      1.80400      5.15472      8.79863         0.005033     -0.004850     -0.010903
      3.93133      4.03351      4.50512        -0.002875     -0.003064     -0.002905
     10.89390      0.11042      0.21866         0.011460     -0.006025      0.015051
      8.62110      8.81290      0.20249        -0.012408      0.005819      0.026114
      8.77152      1.14170      4.58100        -0.021425      0.016846     -0.053159
      1.50557     10.77380      8.87377        -0.000458     -0.002949     -0.022233
      1.58767      2.63743      0.14473        -0.008282     -0.053315      0.009465
      8.35334      6.62367      4.43985        -0.004227     -0.009912     -0.003998
 -----------------------------------------------------------------------------------
    total drift:                                0.138413      0.171257     -0.233411


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10840068 eV

  energy  without entropy=    -1006.10840068  energy(sigma->0) =    -1006.10840068
 
 d Force = 0.1184164E-02[ 0.958E-03, 0.141E-02]  d Energy = 0.1166133E-02 0.180E-04
 d Force = 0.6613825E+01[ 0.662E+01, 0.661E+01]  d Ewald  = 0.7643072E+01-0.103E+01


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


    POTLOK:  cpu time      2.2585: real time      2.2642


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


 stress matrix after NEB project (eV)
      0.19206      0.05962      0.03850
      0.05942      0.10897     -0.04680
      0.03870     -0.04942     -0.14918
  FORCES: max atom, RMS     0.071240    0.027197
  FORCE total and by dimension    0.283944    0.068757
  Stress total and by dimension    0.292774    0.192063
 Conjugate gradient step on ions:
 trial-energy change:   -0.001166  1 .order   -0.001209   -0.001431   -0.000986
  (g-gl).g = 0.471E-02      g.g   = 0.471E-02  gl.gl    = 0.349E-02
 g(Force)  = 0.466E-02   g(Stress)= 0.555E-04 ortho     =-0.200E-03
 gamma     =   1.34679
 trial     =   0.32216
 opt step  =   1.03577  (harmonic =   1.03577) maximal distance =0.00727564
 next E    = -1006.109535   (d E  =  -0.00230)


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      43059.16 KBytes
  max/ min on nodes  :       1522.08        913.63

    ORTHCH:  cpu time      0.1583: real time      0.1587
    POTLOK:  cpu time      2.3219: real time      2.3278
    EDDIAG:  cpu time      0.4801: real time      0.4813
     LOOP+:  cpu time    211.3545: real time    212.0021


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.4340: real time      2.4402
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4417: real time      2.4479

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) : 0.2243018E-01  (-0.2646648E+00)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037520 magnetization       0.0180652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61880.31206707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67385017
  PAW double counting   =     84678.67527048   -92112.15574243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.80507240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.08597054 eV

  energy without entropy =    -1006.08597054  energy(sigma->0) =    -1006.08597054


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




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


    TRIAL :  cpu time      3.2426: real time      3.2510
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2437: real time      3.2523

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.2446965E-01  (-0.2446964E-01)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037520 magnetization       0.0180652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61880.31206707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67385017
  PAW double counting   =     84678.67527048   -92112.15574243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.82954204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11044018 eV

  energy without entropy =    -1006.11044018  energy(sigma->0) =    -1006.11044018


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




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


    TRIAL :  cpu time      3.2575: real time      3.2683
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2585: real time      3.2696

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.7665103E-03  (-0.7665103E-03)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037520 magnetization       0.0180652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61880.31206707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67385017
  PAW double counting   =     84678.67527048   -92112.15574243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.83030856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11120669 eV

  energy without entropy =    -1006.11120669  energy(sigma->0) =    -1006.11120669


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.3684: real time      3.3787
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3697: real time      3.3801

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.7444806E-04  (-0.7444791E-04)
 number of electron     771.0000109 magnetization      -1.0000001
 augmentation part      164.2037520 magnetization       0.0180652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61880.31206707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67385017
  PAW double counting   =     84678.67527048   -92112.15574243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.83038300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11128114 eV

  energy without entropy =    -1006.11128114  energy(sigma->0) =    -1006.11128114


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      3.4678: real time      3.4786
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1740: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      3.6431: real time      3.6548

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.9673473E-05  (-0.9673261E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2043994 magnetization       0.0177841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61880.31206707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67385017
  PAW double counting   =     84678.67527048   -92112.15574243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.83039268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11129082 eV

  energy without entropy =    -1006.11129082  energy(sigma->0) =    -1006.11129082


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5048
    SETDIJ:  cpu time      1.7916: real time      1.7964
    TRIAL :  cpu time      1.7209: real time      1.7262
    CORREC:  cpu time      3.0634: real time      3.0722
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2173: real time      7.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3703941E-02  (-0.2948637E-03)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2088411 magnetization       0.0176674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61865.90884140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90073642
  PAW double counting   =     84690.52449244   -92124.52511575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.93664929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10758688 eV

  energy without entropy =    -1006.10758688  energy(sigma->0) =    -1006.10758688


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




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


    POTLOK:  cpu time      0.4179: real time      0.4191
    SETDIJ:  cpu time      1.8727: real time      1.8779
    TRIAL :  cpu time      1.7061: real time      1.7110
    CORREC:  cpu time     12.7266: real time     12.7632
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time     16.8624: real time     16.9111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2882544E-03  (-0.8361305E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2197161 magnetization       0.0173105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61866.99322868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95020041
  PAW double counting   =     84690.99783399   -92125.38234045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.51813111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10787513 eV

  energy without entropy =    -1006.10787513  energy(sigma->0) =    -1006.10787513


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4386
    SETDIJ:  cpu time      1.8725: real time      1.8777
    TRIAL :  cpu time      1.8969: real time      1.9026
    CORREC:  cpu time      3.3205: real time      3.3302
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6867: real time      7.7091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5635320E-03  (-0.3116738E-03)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2215073 magnetization       0.0177594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61875.72785467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51620358
  PAW double counting   =     84676.00862567   -92109.66103566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.08216828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10843866 eV

  energy without entropy =    -1006.10843866  energy(sigma->0) =    -1006.10843866


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4439
    SETDIJ:  cpu time      1.8721: real time      1.8773
    TRIAL :  cpu time      1.7796: real time      1.7850
    CORREC:  cpu time      3.1377: real time      3.1466
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3785: real time      7.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3217167E-03  (-0.3405336E-03)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2314871 magnetization       0.0182607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61874.54207205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45442038
  PAW double counting   =     84676.10271617   -92109.68325320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.27836238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10876038 eV

  energy without entropy =    -1006.10876038  energy(sigma->0) =    -1006.10876038


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4203
    SETDIJ:  cpu time      1.8624: real time      1.8676
    TRIAL :  cpu time      1.7466: real time      1.7516
    CORREC:  cpu time      3.1707: real time      3.1801
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3386: real time      7.3602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3246056E-03  (-0.1054362E-03)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2299331 magnetization       0.0180813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61873.71142771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38811234
  PAW double counting   =     84678.45819933   -92112.65200796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.42975169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10908498 eV

  energy without entropy =    -1006.10908498  energy(sigma->0) =    -1006.10908498


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4193
    SETDIJ:  cpu time      1.8655: real time      1.8706
    TRIAL :  cpu time      2.0093: real time      2.0149
    CORREC:  cpu time      3.2096: real time      3.2204
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.6410: real time      7.6644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6732464E-04  (-0.3982229E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2253920 magnetization       0.0179016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61873.20435303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35256704
  PAW double counting   =     84679.59928910   -92113.81249169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.88195443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10915231 eV

  energy without entropy =    -1006.10915231  energy(sigma->0) =    -1006.10915231


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4525
    SETDIJ:  cpu time      1.8844: real time      1.8898
    TRIAL :  cpu time      1.9352: real time      1.9415
    CORREC:  cpu time      3.3355: real time      3.3454
    CHARGE:  cpu time      0.1434: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.7506: real time      7.7747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7572395E-05  (-0.1914282E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2230188 magnetization       0.0178735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.84028011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33048318
  PAW double counting   =     84680.15755976   -92114.21656552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.37814790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10915988 eV

  energy without entropy =    -1006.10915988  energy(sigma->0) =    -1006.10915988


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4255
    SETDIJ:  cpu time      1.9057: real time      1.9110
    TRIAL :  cpu time      1.7073: real time      1.7130
    CORREC:  cpu time      3.1360: real time      3.1453
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7052018E-05  (-0.1605767E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2194429 magnetization       0.0178551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.85587187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32896516
  PAW double counting   =     84680.49833832   -92114.52077873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.39761051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10916693 eV

  energy without entropy =    -1006.10916693  energy(sigma->0) =    -1006.10916693


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4187
    SETDIJ:  cpu time      1.8609: real time      1.8662
    TRIAL :  cpu time      1.7069: real time      1.7122
    CORREC:  cpu time      3.1695: real time      3.1792
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2927: real time      7.3153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2487650E-05  (-0.1231673E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2176468 magnetization       0.0178614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.74055914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32134987
  PAW double counting   =     84680.80010149   -92114.72477618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.60307616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10916942 eV

  energy without entropy =    -1006.10916942  energy(sigma->0) =    -1006.10916942


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4192
    SETDIJ:  cpu time      1.8425: real time      1.8479
    TRIAL :  cpu time      1.8114: real time      1.8171
    CORREC:  cpu time      3.1840: real time      3.1938
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3940: real time      7.4169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044221E-04  (-0.1466272E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2154985 magnetization       0.0178574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.61443805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31401886
  PAW double counting   =     84680.92568322   -92114.80490727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.76732733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10917986 eV

  energy without entropy =    -1006.10917986  energy(sigma->0) =    -1006.10917986


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4193
    SETDIJ:  cpu time      1.8556: real time      1.8610
    TRIAL :  cpu time      1.9526: real time      1.9584
    CORREC:  cpu time      3.2977: real time      3.3078
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6811: real time      7.7045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182665E-04  (-0.1546128E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2141355 magnetization       0.0178490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.52321613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30669596
  PAW double counting   =     84681.23151913   -92115.09706178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.86491957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10919169 eV

  energy without entropy =    -1006.10919169  energy(sigma->0) =    -1006.10919169


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4473
    SETDIJ:  cpu time      1.8573: real time      1.8627
    TRIAL :  cpu time      1.7073: real time      1.7128
    CORREC:  cpu time      3.1432: real time      3.1528
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2919: real time      7.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444618E-04  (-0.3223112E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2106652 magnetization       0.0178242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.40471478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30001368
  PAW double counting   =     84681.24374036   -92115.08193445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00410165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10920614 eV

  energy without entropy =    -1006.10920614  energy(sigma->0) =    -1006.10920614


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4208
    SETDIJ:  cpu time      1.8543: real time      1.8597
    TRIAL :  cpu time      1.6995: real time      1.7047
    CORREC:  cpu time      3.1559: real time      3.1652
    CHARGE:  cpu time      0.1617: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.2921: real time      7.3142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3495696E-04  (-0.3550797E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2067162 magnetization       0.0178071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.27692407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29017167
  PAW double counting   =     84681.40564271   -92115.23022531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.13569679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10924109 eV

  energy without entropy =    -1006.10924109  energy(sigma->0) =    -1006.10924109


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4355
    SETDIJ:  cpu time      1.8584: real time      1.8639
    TRIAL :  cpu time      1.8225: real time      1.8286
    CORREC:  cpu time      3.2660: real time      3.2766
    CHARGE:  cpu time      0.1379: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.5201: real time      7.5444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3390026E-04  (-0.5294921E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2055480 magnetization       0.0178183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.18993902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28396990
  PAW double counting   =     84681.39593854   -92115.16188152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.27515360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10927499 eV

  energy without entropy =    -1006.10927499  energy(sigma->0) =    -1006.10927499


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4285
    SETDIJ:  cpu time      2.1332: real time      2.1387
    TRIAL :  cpu time      1.8180: real time      1.8228
    CORREC:  cpu time      3.2444: real time      3.2547
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.7865: real time      7.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4575166E-05  (-0.3991471E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050275 magnetization       0.0178277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.20659823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28651566
  PAW double counting   =     84681.17117238   -92114.87111099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.32704908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10927957 eV

  energy without entropy =    -1006.10927957  energy(sigma->0) =    -1006.10927957


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4373
    SETDIJ:  cpu time      1.8460: real time      1.8514
    TRIAL :  cpu time      1.7075: real time      1.7130
    CORREC:  cpu time      3.1135: real time      3.1229
    CHARGE:  cpu time      0.1382: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2425: real time      7.2648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3653113E-05  (-0.5486339E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2058925 magnetization       0.0178346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.33421983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29469395
  PAW double counting   =     84680.93729957   -92114.60138926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.24345835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10928322 eV

  energy without entropy =    -1006.10928322  energy(sigma->0) =    -1006.10928322


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4475
    SETDIJ:  cpu time      1.8609: real time      1.8661
    TRIAL :  cpu time      1.6998: real time      1.7055
    CORREC:  cpu time      3.1913: real time      3.2008
    CHARGE:  cpu time      0.1486: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.3480: real time      7.3707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4176531E-05  (-0.4234277E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2056994 magnetization       0.0178329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.54185071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30663616
  PAW double counting   =     84680.72828798   -92114.41762752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.02252402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10928740 eV

  energy without entropy =    -1006.10928740  energy(sigma->0) =    -1006.10928740


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4214
    SETDIJ:  cpu time      1.8927: real time      1.8981
    TRIAL :  cpu time      1.8980: real time      1.9033
    CORREC:  cpu time      3.1611: real time      3.1704
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.5102: real time      7.5325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4504516E-05  (-0.1895662E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2055666 magnetization       0.0178248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.52539981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30653323
  PAW double counting   =     84680.64974381   -92114.31671251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.06124734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10929190 eV

  energy without entropy =    -1006.10929190  energy(sigma->0) =    -1006.10929190


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4213
    SETDIJ:  cpu time      1.8623: real time      1.8675
    TRIAL :  cpu time      1.7876: real time      1.7934
    CORREC:  cpu time      3.3284: real time      3.3386
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5572: real time      7.5825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894557E-05  (-0.1577530E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2056676 magnetization       0.0178161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.54274597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30839956
  PAW double counting   =     84680.53822880   -92114.18322542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.06774146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10929380 eV

  energy without entropy =    -1006.10929380  energy(sigma->0) =    -1006.10929380


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4384
    SETDIJ:  cpu time      1.9022: real time      1.9076
    TRIAL :  cpu time      1.7023: real time      1.7080
    CORREC:  cpu time      3.1125: real time      3.1217
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2921: real time      7.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679218E-05  (-0.9592065E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2057374 magnetization       0.0178167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.63270174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31384018
  PAW double counting   =     84680.42897793   -92114.06875389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.98844866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10929548 eV

  energy without entropy =    -1006.10929548  energy(sigma->0) =    -1006.10929548


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4196
    SETDIJ:  cpu time      1.8867: real time      1.8922
    TRIAL :  cpu time      1.7075: real time      1.7130
    CORREC:  cpu time      3.1565: real time      3.1662
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.3350: real time      7.3575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9466457E-06  (-0.3328219E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2058603 magnetization       0.0178060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.67073780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31587832
  PAW double counting   =     84680.41282732   -92114.05618150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.94887347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10929642 eV

  energy without entropy =    -1006.10929642  energy(sigma->0) =    -1006.10929642


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4334
    SETDIJ:  cpu time      1.8596: real time      1.8650
    TRIAL :  cpu time      2.0194: real time      2.0259
    CORREC:  cpu time      3.1841: real time      3.1942
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.6339: real time      7.6578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8427305E-06  (-0.3605762E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2056809 magnetization       0.0178013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.86500146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32729628
  PAW double counting   =     84680.21959025   -92113.85292162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.77605142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10929727 eV

  energy without entropy =    -1006.10929727  energy(sigma->0) =    -1006.10929727


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4212
    SETDIJ:  cpu time      1.9121: real time      1.9177
    TRIAL :  cpu time      1.8864: real time      1.8924
    CORREC:  cpu time      3.2712: real time      3.2809
    CHARGE:  cpu time      0.1797: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      7.6705: real time      7.6936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3641006E-05  (-0.8423686E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2055612 magnetization       0.0177941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.84682180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32665296
  PAW double counting   =     84680.19462116   -92113.81437455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.80716939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930091 eV

  energy without entropy =    -1006.10930091  energy(sigma->0) =    -1006.10930091


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4500: real time      0.4512
    SETDIJ:  cpu time      1.8647: real time      1.8699
    TRIAL :  cpu time      1.6999: real time      1.7053
    CORREC:  cpu time      3.1227: real time      3.1318
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2751: real time      7.2967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7853378E-06  (-0.1686188E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2055199 magnetization       0.0177891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.84384472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32662256
  PAW double counting   =     84680.18525734   -92113.79775349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.81737409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930169 eV

  energy without entropy =    -1006.10930169  energy(sigma->0) =    -1006.10930169


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4216
    SETDIJ:  cpu time      1.8497: real time      1.8550
    TRIAL :  cpu time      1.7024: real time      1.7077
    CORREC:  cpu time      3.1441: real time      3.1535
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.2655: real time      7.2873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5023321E-07  (-0.1250312E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2054920 magnetization       0.0177863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.84960713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32690538
  PAW double counting   =     84680.18758537   -92113.79892804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.81304803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930174 eV

  energy without entropy =    -1006.10930174  energy(sigma->0) =    -1006.10930174


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




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4417
    SETDIJ:  cpu time      1.8504: real time      1.8557
    TRIAL :  cpu time      1.8008: real time      1.8062
    CORREC:  cpu time      3.1701: real time      3.1796
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4019: real time      7.4243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4071626E-07  (-0.1303173E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2054450 magnetization       0.0177828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.85579955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32719508
  PAW double counting   =     84680.19104825   -92113.80208801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.80744825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930178 eV

  energy without entropy =    -1006.10930178  energy(sigma->0) =    -1006.10930178


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




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4183
    SETDIJ:  cpu time      1.8469: real time      1.8521
    TRIAL :  cpu time      1.7963: real time      1.8020
    CORREC:  cpu time      3.2974: real time      3.3071
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.5083: real time      7.5309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6980554E-07  (-0.2218398E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2053477 magnetization       0.0177767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.86161890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32748315
  PAW double counting   =     84680.19336981   -92113.80306492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.80326169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930185 eV

  energy without entropy =    -1006.10930185  energy(sigma->0) =    -1006.10930185


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




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4899: real time      0.4914
    SETDIJ:  cpu time      1.8534: real time      1.8588
    TRIAL :  cpu time      1.7099: real time      1.7150
    CORREC:  cpu time      2.6574: real time      2.6650
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.8496: real time      6.8700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2932502E-06  ( 0.1729035E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2052662 magnetization       0.0177752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.87021328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32792815
  PAW double counting   =     84680.19587073   -92113.80225045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.79842800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930215 eV

  energy without entropy =    -1006.10930215  energy(sigma->0) =    -1006.10930215


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




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4204
    SETDIJ:  cpu time      1.8725: real time      1.8777
    TRIAL :  cpu time      1.7133: real time      1.7188
    CORREC:  cpu time      3.1758: real time      3.1851
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.3236: real time      7.3456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3481400E-06  (-0.2155427E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2051694 magnetization       0.0177780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.87626394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32825103
  PAW double counting   =     84680.19715398   -92113.80061620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.79561807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930249 eV

  energy without entropy =    -1006.10930249  energy(sigma->0) =    -1006.10930249


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




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4370
    SETDIJ:  cpu time      1.8927: real time      1.8981
    TRIAL :  cpu time      1.9138: real time      1.9197
    CORREC:  cpu time      3.2343: real time      3.2437
    CHARGE:  cpu time      0.1587: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6363: real time      7.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2264278E-06  (-0.1289858E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2051298 magnetization       0.0177809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.88352041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32863755
  PAW double counting   =     84680.19875974   -92113.79885662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.79211370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930272 eV

  energy without entropy =    -1006.10930272  energy(sigma->0) =    -1006.10930272


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




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4416
    SETDIJ:  cpu time      1.8849: real time      1.8895
    TRIAL :  cpu time      1.8478: real time      1.8527
    CORREC:  cpu time      3.2742: real time      3.2842
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.5987: real time      7.6201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8073403E-07  (-0.1177319E-06)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050645 magnetization       0.0177857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.88631045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32878798
  PAW double counting   =     84680.19925924   -92113.79797078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.79085951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930280 eV

  energy without entropy =    -1006.10930280  energy(sigma->0) =    -1006.10930280


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




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4856: real time      0.4870
    SETDIJ:  cpu time      1.8783: real time      1.8837
    TRIAL :  cpu time      1.7220: real time      1.7274
    CORREC:  cpu time      3.1551: real time      3.1644
    EDDIAG:  cpu time      0.4703: real time      0.4717
    CHARGE:  cpu time      0.1356: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.8479: real time      7.8719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344597E-07  (-0.9243925E-07)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050269 magnetization       0.0177901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16127598
  Ewald energy   TEWEN  =     -7913.60032687
  -Hartree energ DENC   =    -61872.89072946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32902795
  PAW double counting   =     84680.20007795   -92113.79650962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.78896034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10930281 eV

  energy without entropy =    -1006.10930281  energy(sigma->0) =    -1006.10930281


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


  average scaling for gradient   0.4019


 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 -85.5646       2 -52.8105       3 -52.2980       4 -52.4865       5 -53.3327
       6 -52.1737       7 -52.3290       8 -53.3183       9 -53.0936      10-104.4803
      11-105.3454      12-105.2430      13-105.2107      14-104.6672      15-104.7556
      16-104.4701      17-105.2748      18-105.5186      19-105.8297      20-104.5708
      21-106.0491      22-105.0369      23-104.5709      24 -85.6616      25 -85.5807
      26 -85.1254      27 -85.0483      28 -85.3424      29 -85.3967      30 -85.6235
      31 -84.2472      32 -85.1320      33 -84.9356      34 -84.4410      35 -84.7792
      36 -85.3974      37 -85.3779      38-124.7748      39-125.7668      40-123.9777
      41-125.3137      42-124.3441      43-124.3654      44-125.1689      45-125.5687
      46-125.4286      47-124.1245      48-126.0912      49-125.1540      50-125.1504
      51-125.6174      52-125.3430      53-124.5647      54-124.9070      55-125.8617
      56-122.4580      57-125.7805      58-124.6029      59-126.7941      60-123.8355
      61-123.7158      62-126.5358      63-123.9200      64-125.1721      65-122.4356
      66-123.7503      67-124.7041      68-122.4548      69-126.7111      70-125.8955
      71-126.0568      72-125.2165      73-125.6295      74-124.5736      75-123.8677
      76-125.0372      77-126.2653      78-125.0997      79-125.2669      80-125.4991
      81-124.9818      82-125.0720      83-125.1997      84-123.7091      85-125.8462
      86-123.5576      87-125.8230      88-123.8819      89-124.4726      90-125.6051
      91-126.2459      92-124.5431      93-124.8111      94-125.5251      95-125.3214
      96-125.1389      97-125.4446      98-125.3411      99-125.4145     100-124.7174
     101-124.9968     102-125.0715     103-125.3987     104-124.9206     105-125.6483
     106-125.2631     107-125.0974     108-124.7900     109-125.2874
 
 
 
 E-fermi :   1.6166     XC(G=0):  -6.9002     alpha+bet : -6.3289

 Fermi energy:         1.6166373309

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2785      1.00000
      2    -139.2629      1.00000
      3    -139.0379      1.00000
      4    -138.7458      1.00000
      5    -138.4281      1.00000
      6    -138.2640      1.00000
      7    -138.2317      1.00000
      8    -138.1061      1.00000
      9    -112.8521      1.00000
     10    -106.8732      1.00000
     11    -106.6543      1.00000
     12    -106.3442      1.00000
     13    -106.1696      1.00000
     14    -106.0971      1.00000
     15    -106.0670      1.00000
     16    -106.0344      1.00000
     17    -105.8605      1.00000
     18    -105.5806      1.00000
     19    -105.4902      1.00000
     20    -105.3922      1.00000
     21    -105.3921      1.00000
     22    -105.3036      1.00000
     23    -105.2941      1.00000
     24     -93.5252      1.00000
     25     -93.5155      1.00000
     26     -93.5057      1.00000
     27     -93.4851      1.00000
     28     -93.4539      1.00000
     29     -93.4411      1.00000
     30     -93.2827      1.00000
     31     -93.2660      1.00000
     32     -93.2173      1.00000
     33     -92.9975      1.00000
     34     -92.9724      1.00000
     35     -92.9129      1.00000
     36     -92.6903      1.00000
     37     -92.6499      1.00000
     38     -92.5937      1.00000
     39     -92.5335      1.00000
     40     -92.5109      1.00000
     41     -92.4716      1.00000
     42     -92.4400      1.00000
     43     -92.4244      1.00000
     44     -92.3888      1.00000
     45     -92.3750      1.00000
     46     -92.3288      1.00000
     47     -92.2596      1.00000
     48     -68.7888      1.00000
     49     -68.7507      1.00000
     50     -68.7296      1.00000
     51     -66.6159      1.00000
     52     -66.6003      1.00000
     53     -66.5909      1.00000
     54     -66.4004      1.00000
     55     -66.3791      1.00000
     56     -66.3694      1.00000
     57     -66.1018      1.00000
     58     -66.0762      1.00000
     59     -66.0387      1.00000
     60     -65.9340      1.00000
     61     -65.8926      1.00000
     62     -65.8680      1.00000
     63     -65.8628      1.00000
     64     -65.8330      1.00000
     65     -65.8300      1.00000
     66     -65.7966      1.00000
     67     -65.7869      1.00000
     68     -65.7852      1.00000
     69     -65.7673      1.00000
     70     -65.7673      1.00000
     71     -65.7251      1.00000
     72     -65.6167      1.00000
     73     -65.5971      1.00000
     74     -65.5531      1.00000
     75     -65.3542      1.00000
     76     -65.3228      1.00000
     77     -65.2594      1.00000
     78     -65.2455      1.00000
     79     -65.2333      1.00000
     80     -65.1743      1.00000
     81     -65.1738      1.00000
     82     -65.1611      1.00000
     83     -65.1360      1.00000
     84     -65.1265      1.00000
     85     -65.0785      1.00000
     86     -65.0627      1.00000
     87     -65.0608      1.00000
     88     -65.0515      1.00000
     89     -65.0506      1.00000
     90     -65.0230      1.00000
     91     -64.9788      1.00000
     92     -64.9616      1.00000
     93     -25.4759      1.00000
     94     -25.3833      1.00000
     95     -25.2030      1.00000
     96     -24.7993      1.00000
     97     -24.5747      1.00000
     98     -24.5404      1.00000
     99     -24.4311      1.00000
    100     -24.3986      1.00000
    101     -24.3029      1.00000
    102     -24.1938      1.00000
    103     -24.1621      1.00000
    104     -24.0526      1.00000
    105     -23.8033      1.00000
    106     -23.5824      1.00000
    107     -23.2769      1.00000
    108     -22.9354      1.00000
    109     -22.9200      1.00000
    110     -22.7728      1.00000
    111     -22.7497      1.00000
    112     -22.6659      1.00000
    113     -22.6250      1.00000
    114     -22.5653      1.00000
    115     -22.4836      1.00000
    116     -22.4234      1.00000
    117     -22.4059      1.00000
    118     -22.3818      1.00000
    119     -22.3116      1.00000
    120     -22.2444      1.00000
    121     -22.1775      1.00000
    122     -22.1295      1.00000
    123     -22.1150      1.00000
    124     -22.0784      1.00000
    125     -22.0720      1.00000
    126     -22.0287      1.00000
    127     -22.0209      1.00000
    128     -21.9584      1.00000
    129     -21.9258      1.00000
    130     -21.9028      1.00000
    131     -21.8939      1.00000
    132     -21.8692      1.00000
    133     -21.8293      1.00000
    134     -21.8113      1.00000
    135     -21.7866      1.00000
    136     -21.7579      1.00000
    137     -21.7126      1.00000
    138     -21.7071      1.00000
    139     -21.6645      1.00000
    140     -21.5892      1.00000
    141     -21.5588      1.00000
    142     -21.5290      1.00000
    143     -21.4883      1.00000
    144     -21.3740      1.00000
    145     -21.3483      1.00000
    146     -21.2763      1.00000
    147     -21.1736      1.00000
    148     -21.1144      1.00000
    149     -21.0502      1.00000
    150     -20.7794      1.00000
    151     -20.7546      1.00000
    152     -20.6555      1.00000
    153     -20.5139      1.00000
    154     -20.4848      1.00000
    155     -20.4402      1.00000
    156     -20.3447      1.00000
    157     -20.2483      1.00000
    158     -20.1765      1.00000
    159     -20.0681      1.00000
    160     -20.0099      1.00000
    161     -19.9073      1.00000
    162     -18.5405      1.00000
    163     -18.5352      1.00000
    164     -18.5038      1.00000
    165     -13.8845      1.00000
    166     -13.5050      1.00000
    167     -13.3996      1.00000
    168     -12.7145      1.00000
    169     -12.6090      1.00000
    170     -12.3872      1.00000
    171     -12.3105      1.00000
    172     -11.7267      1.00000
    173     -11.6463      1.00000
    174     -11.5449      1.00000
    175     -11.4793      1.00000
    176     -11.3098      1.00000
    177     -11.1719      1.00000
    178     -10.9655      1.00000
    179     -10.7660      1.00000
    180     -10.6370      1.00000
    181     -10.4819      1.00000
    182     -10.4278      1.00000
    183     -10.1686      1.00000
    184     -10.1592      1.00000
    185     -10.0740      1.00000
    186     -10.0291      1.00000
    187      -9.9339      1.00000
    188      -9.8617      1.00000
    189      -9.7983      1.00000
    190      -9.7618      1.00000
    191      -9.6779      1.00000
    192      -9.6443      1.00000
    193      -9.5781      1.00000
    194      -9.4697      1.00000
    195      -9.4529      1.00000
    196      -9.3878      1.00000
    197      -9.3144      1.00000
    198      -9.2130      1.00000
    199      -9.1897      1.00000
    200      -9.1532      1.00000
    201      -9.0733      1.00000
    202      -9.0170      1.00000
    203      -8.9777      1.00000
    204      -8.9553      1.00000
    205      -8.8688      1.00000
    206      -8.7830      1.00000
    207      -8.7467      1.00000
    208      -8.7308      1.00000
    209      -8.6247      1.00000
    210      -8.5987      1.00000
    211      -8.5738      1.00000
    212      -8.5271      1.00000
    213      -8.4939      1.00000
    214      -8.4541      1.00000
    215      -8.3823      1.00000
    216      -8.3326      1.00000
    217      -8.2450      1.00000
    218      -8.1264      1.00000
    219      -7.9231      1.00000
    220      -7.7782      1.00000
    221      -7.7644      1.00000
    222      -7.6340      1.00000
    223      -7.6045      1.00000
    224      -7.4200      1.00000
    225      -7.3664      1.00000
    226      -7.3209      1.00000
    227      -7.2626      1.00000
    228      -7.1878      1.00000
    229      -7.0250      1.00000
    230      -6.9773      1.00000
    231      -6.9492      1.00000
    232      -6.8451      1.00000
    233      -6.8236      1.00000
    234      -6.7672      1.00000
    235      -6.7511      1.00000
    236      -6.7089      1.00000
    237      -6.6432      1.00000
    238      -6.6187      1.00000
    239      -6.5561      1.00000
    240      -6.5377      1.00000
    241      -6.5141      1.00000
    242      -6.4998      1.00000
    243      -6.4561      1.00000
    244      -6.4353      1.00000
    245      -6.4240      1.00000
    246      -6.3677      1.00000
    247      -6.3280      1.00000
    248      -6.3134      1.00000
    249      -6.2948      1.00000
    250      -6.2806      1.00000
    251      -6.2548      1.00000
    252      -6.2366      1.00000
    253      -6.2106      1.00000
    254      -6.1755      1.00000
    255      -6.1383      1.00000
    256      -6.1306      1.00000
    257      -6.0803      1.00000
    258      -6.0229      1.00000
    259      -5.9840      1.00000
    260      -5.9634      1.00000
    261      -5.9238      1.00000
    262      -5.8462      1.00000
    263      -5.7759      1.00000
    264      -5.7520      1.00000
    265      -5.7301      1.00000
    266      -5.7020      1.00000
    267      -5.6980      1.00000
    268      -5.6255      1.00000
    269      -5.5883      1.00000
    270      -5.5417      1.00000
    271      -5.5019      1.00000
    272      -5.4613      1.00000
    273      -5.4131      1.00000
    274      -5.3780      1.00000
    275      -5.3559      1.00000
    276      -5.3145      1.00000
    277      -5.2677      1.00000
    278      -5.2244      1.00000
    279      -5.2140      1.00000
    280      -5.1746      1.00000
    281      -5.1547      1.00000
    282      -5.1406      1.00000
    283      -5.1111      1.00000
    284      -5.0571      1.00000
    285      -5.0374      1.00000
    286      -5.0064      1.00000
    287      -4.9797      1.00000
    288      -4.9296      1.00000
    289      -4.9128      1.00000
    290      -4.8954      1.00000
    291      -4.8667      1.00000
    292      -4.8616      1.00000
    293      -4.8374      1.00000
    294      -4.8041      1.00000
    295      -4.7869      1.00000
    296      -4.7579      1.00000
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    520       9.8815      0.00000
 Fermi energy:         1.6166373309

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2784      1.00000
      2    -139.2629      1.00000
      3    -139.0379      1.00000
      4    -138.7458      1.00000
      5    -138.4279      1.00000
      6    -138.2638      1.00000
      7    -138.2328      1.00000
      8    -138.1061      1.00000
      9    -112.8643      1.00000
     10    -106.8732      1.00000
     11    -106.6543      1.00000
     12    -106.3442      1.00000
     13    -106.1696      1.00000
     14    -106.0972      1.00000
     15    -106.0669      1.00000
     16    -106.0344      1.00000
     17    -105.8605      1.00000
     18    -105.5806      1.00000
     19    -105.4902      1.00000
     20    -105.3923      1.00000
     21    -105.3922      1.00000
     22    -105.3036      1.00000
     23    -105.2941      1.00000
     24     -93.5252      1.00000
     25     -93.5156      1.00000
     26     -93.5058      1.00000
     27     -93.4852      1.00000
     28     -93.4539      1.00000
     29     -93.4412      1.00000
     30     -93.2827      1.00000
     31     -93.2660      1.00000
     32     -93.2173      1.00000
     33     -92.9975      1.00000
     34     -92.9724      1.00000
     35     -92.9129      1.00000
     36     -92.6901      1.00000
     37     -92.6498      1.00000
     38     -92.5937      1.00000
     39     -92.5336      1.00000
     40     -92.5104      1.00000
     41     -92.4719      1.00000
     42     -92.4392      1.00000
     43     -92.4245      1.00000
     44     -92.3888      1.00000
     45     -92.3750      1.00000
     46     -92.3288      1.00000
     47     -92.2597      1.00000
     48     -68.8187      1.00000
     49     -68.7909      1.00000
     50     -68.7486      1.00000
     51     -66.6159      1.00000
     52     -66.6003      1.00000
     53     -66.5909      1.00000
     54     -66.4004      1.00000
     55     -66.3791      1.00000
     56     -66.3694      1.00000
     57     -66.1018      1.00000
     58     -66.0762      1.00000
     59     -66.0388      1.00000
     60     -65.9341      1.00000
     61     -65.8926      1.00000
     62     -65.8680      1.00000
     63     -65.8629      1.00000
     64     -65.8330      1.00000
     65     -65.8301      1.00000
     66     -65.7966      1.00000
     67     -65.7869      1.00000
     68     -65.7853      1.00000
     69     -65.7673      1.00000
     70     -65.7673      1.00000
     71     -65.7251      1.00000
     72     -65.6168      1.00000
     73     -65.5972      1.00000
     74     -65.5532      1.00000
     75     -65.3542      1.00000
     76     -65.3228      1.00000
     77     -65.2594      1.00000
     78     -65.2455      1.00000
     79     -65.2333      1.00000
     80     -65.1744      1.00000
     81     -65.1739      1.00000
     82     -65.1611      1.00000
     83     -65.1361      1.00000
     84     -65.1266      1.00000
     85     -65.0785      1.00000
     86     -65.0627      1.00000
     87     -65.0608      1.00000
     88     -65.0515      1.00000
     89     -65.0508      1.00000
     90     -65.0230      1.00000
     91     -64.9788      1.00000
     92     -64.9616      1.00000
     93     -25.4760      1.00000
     94     -25.3834      1.00000
     95     -25.2060      1.00000
     96     -24.8154      1.00000
     97     -24.5749      1.00000
     98     -24.5405      1.00000
     99     -24.4312      1.00000
    100     -24.3994      1.00000
    101     -24.3030      1.00000
    102     -24.1941      1.00000
    103     -24.1623      1.00000
    104     -24.0562      1.00000
    105     -23.8034      1.00000
    106     -23.5825      1.00000
    107     -23.2793      1.00000
    108     -22.9408      1.00000
    109     -22.9244      1.00000
    110     -22.7773      1.00000
    111     -22.7582      1.00000
    112     -22.6664      1.00000
    113     -22.6313      1.00000
    114     -22.5737      1.00000
    115     -22.4838      1.00000
    116     -22.4285      1.00000
    117     -22.4068      1.00000
    118     -22.3876      1.00000
    119     -22.3119      1.00000
    120     -22.2444      1.00000
    121     -22.1785      1.00000
    122     -22.1299      1.00000
    123     -22.1151      1.00000
    124     -22.0788      1.00000
    125     -22.0722      1.00000
    126     -22.0306      1.00000
    127     -22.0232      1.00000
    128     -21.9613      1.00000
    129     -21.9280      1.00000
    130     -21.9033      1.00000
    131     -21.8944      1.00000
    132     -21.8696      1.00000
    133     -21.8335      1.00000
    134     -21.8155      1.00000
    135     -21.7877      1.00000
    136     -21.7580      1.00000
    137     -21.7138      1.00000
    138     -21.7078      1.00000
    139     -21.6648      1.00000
    140     -21.5940      1.00000
    141     -21.5595      1.00000
    142     -21.5291      1.00000
    143     -21.4884      1.00000
    144     -21.3741      1.00000
    145     -21.3486      1.00000
    146     -21.2764      1.00000
    147     -21.1736      1.00000
    148     -21.1146      1.00000
    149     -21.0503      1.00000
    150     -20.7819      1.00000
    151     -20.7554      1.00000
    152     -20.6585      1.00000
    153     -20.5139      1.00000
    154     -20.4894      1.00000
    155     -20.4402      1.00000
    156     -20.3499      1.00000
    157     -20.2484      1.00000
    158     -20.1765      1.00000
    159     -20.0728      1.00000
    160     -20.0193      1.00000
    161     -19.9073      1.00000
    162     -18.5406      1.00000
    163     -18.5352      1.00000
    164     -18.5040      1.00000
    165     -13.8850      1.00000
    166     -13.5062      1.00000
    167     -13.4018      1.00000
    168     -12.7179      1.00000
    169     -12.6122      1.00000
    170     -12.3873      1.00000
    171     -12.3127      1.00000
    172     -11.7289      1.00000
    173     -11.6498      1.00000
    174     -11.5462      1.00000
    175     -11.4796      1.00000
    176     -11.3119      1.00000
    177     -11.1723      1.00000
    178     -10.9711      1.00000
    179     -10.7667      1.00000
    180     -10.6396      1.00000
    181     -10.4846      1.00000
    182     -10.4291      1.00000
    183     -10.1734      1.00000
    184     -10.1624      1.00000
    185     -10.0745      1.00000
    186     -10.0299      1.00000
    187      -9.9344      1.00000
    188      -9.8628      1.00000
    189      -9.7989      1.00000
    190      -9.7646      1.00000
    191      -9.6797      1.00000
    192      -9.6467      1.00000
    193      -9.5802      1.00000
    194      -9.4715      1.00000
    195      -9.4545      1.00000
    196      -9.3885      1.00000
    197      -9.3172      1.00000
    198      -9.2181      1.00000
    199      -9.1921      1.00000
    200      -9.1537      1.00000
    201      -9.0741      1.00000
    202      -9.0182      1.00000
    203      -8.9786      1.00000
    204      -8.9562      1.00000
    205      -8.8700      1.00000
    206      -8.7853      1.00000
    207      -8.7480      1.00000
    208      -8.7359      1.00000
    209      -8.6251      1.00000
    210      -8.5997      1.00000
    211      -8.5745      1.00000
    212      -8.5275      1.00000
    213      -8.4949      1.00000
    214      -8.4544      1.00000
    215      -8.3831      1.00000
    216      -8.3331      1.00000
    217      -8.2455      1.00000
    218      -8.1265      1.00000
    219      -7.9233      1.00000
    220      -7.7794      1.00000
    221      -7.7650      1.00000
    222      -7.6348      1.00000
    223      -7.6069      1.00000
    224      -7.4206      1.00000
    225      -7.3692      1.00000
    226      -7.3240      1.00000
    227      -7.2652      1.00000
    228      -7.1888      1.00000
    229      -7.0444      1.00000
    230      -6.9805      1.00000
    231      -6.9506      1.00000
    232      -6.8579      1.00000
    233      -6.8258      1.00000
    234      -6.7877      1.00000
    235      -6.7678      1.00000
    236      -6.7158      1.00000
    237      -6.6460      1.00000
    238      -6.6223      1.00000
    239      -6.5602      1.00000
    240      -6.5391      1.00000
    241      -6.5202      1.00000
    242      -6.5040      1.00000
    243      -6.4576      1.00000
    244      -6.4374      1.00000
    245      -6.4266      1.00000
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    250      -6.2814      1.00000
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    253      -6.2124      1.00000
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    255      -6.1409      1.00000
    256      -6.1311      1.00000
    257      -6.0830      1.00000
    258      -6.0258      1.00000
    259      -5.9866      1.00000
    260      -5.9651      1.00000
    261      -5.9242      1.00000
    262      -5.8468      1.00000
    263      -5.7787      1.00000
    264      -5.7533      1.00000
    265      -5.7312      1.00000
    266      -5.7044      1.00000
    267      -5.6987      1.00000
    268      -5.6259      1.00000
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    270      -5.5418      1.00000
    271      -5.5035      1.00000
    272      -5.4616      1.00000
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    280      -5.1753      1.00000
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    289      -4.9140      1.00000
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    365      -3.0097      1.00000
    366      -2.9905      1.00000
    367      -2.9142      1.00000
    368      -2.8837      1.00000
    369      -2.8531      1.00000
    370      -2.8323      1.00000
    371      -2.7540      1.00000
    372      -2.6367      1.00000
    373      -2.6306      1.00000
    374      -2.5874      1.00000
    375      -2.2507      1.00000
    376      -2.2072      1.00000
    377      -2.1929      1.00000
    378      -2.0301      1.00000
    379      -2.0099      1.00000
    380      -1.9875      1.00000
    381       0.4455      1.00000
    382       0.4602      1.00000
    383       0.4888      1.00000
    384       0.4917      1.00000
    385       0.5627      1.00000
    386       1.2656      1.00000
    387       3.6255      0.00000
    388       4.3591      0.00000
    389       4.4492      0.00000
    390       4.6999      0.00000
    391       4.8420      0.00000
    392       5.0283      0.00000
    393       5.0525      0.00000
    394       5.2076      0.00000
    395       5.3437      0.00000
    396       5.4259      0.00000
    397       5.4797      0.00000
    398       5.6159      0.00000
    399       5.7288      0.00000
    400       5.7940      0.00000
    401       5.8903      0.00000
    402       5.9236      0.00000
    403       5.9675      0.00000
    404       6.0165      0.00000
    405       6.0290      0.00000
    406       6.0896      0.00000
    407       6.1693      0.00000
    408       6.2555      0.00000
    409       6.3419      0.00000
    410       6.3932      0.00000
    411       6.5171      0.00000
    412       6.5648      0.00000
    413       6.6165      0.00000
    414       6.6409      0.00000
    415       6.6906      0.00000
    416       6.7674      0.00000
    417       6.7819      0.00000
    418       6.8412      0.00000
    419       6.8817      0.00000
    420       6.9212      0.00000
    421       6.9321      0.00000
    422       6.9556      0.00000
    423       6.9693      0.00000
    424       7.0149      0.00000
    425       7.0579      0.00000
    426       7.0693      0.00000
    427       7.0952      0.00000
    428       7.1285      0.00000
    429       7.1426      0.00000
    430       7.1824      0.00000
    431       7.1978      0.00000
    432       7.2140      0.00000
    433       7.2581      0.00000
    434       7.2735      0.00000
    435       7.3209      0.00000
    436       7.3552      0.00000
    437       7.3655      0.00000
    438       7.3938      0.00000
    439       7.4085      0.00000
    440       7.4440      0.00000
    441       7.4730      0.00000
    442       7.4984      0.00000
    443       7.5093      0.00000
    444       7.5259      0.00000
    445       7.5654      0.00000
    446       7.5994      0.00000
    447       7.6267      0.00000
    448       7.6735      0.00000
    449       7.6974      0.00000
    450       7.7261      0.00000
    451       7.7565      0.00000
    452       7.7587      0.00000
    453       7.8023      0.00000
    454       7.8115      0.00000
    455       7.8710      0.00000
    456       7.8927      0.00000
    457       7.9243      0.00000
    458       7.9562      0.00000
    459       7.9823      0.00000
    460       7.9942      0.00000
    461       8.0333      0.00000
    462       8.0563      0.00000
    463       8.0598      0.00000
    464       8.1018      0.00000
    465       8.1260      0.00000
    466       8.1513      0.00000
    467       8.1677      0.00000
    468       8.2235      0.00000
    469       8.2289      0.00000
    470       8.2561      0.00000
    471       8.3142      0.00000
    472       8.3435      0.00000
    473       8.3675      0.00000
    474       8.4152      0.00000
    475       8.4194      0.00000
    476       8.4312      0.00000
    477       8.4721      0.00000
    478       8.5166      0.00000
    479       8.5275      0.00000
    480       8.5786      0.00000
    481       8.6370      0.00000
    482       8.6486      0.00000
    483       8.6905      0.00000
    484       8.7088      0.00000
    485       8.7298      0.00000
    486       8.7723      0.00000
    487       8.7933      0.00000
    488       8.8115      0.00000
    489       8.8621      0.00000
    490       8.8890      0.00000
    491       8.9250      0.00000
    492       8.9464      0.00000
    493       9.0029      0.00000
    494       9.0292      0.00000
    495       9.0529      0.00000
    496       9.0924      0.00000
    497       9.1067      0.00000
    498       9.1615      0.00000
    499       9.1833      0.00000
    500       9.2015      0.00000
    501       9.2266      0.00000
    502       9.2587      0.00000
    503       9.2957      0.00000
    504       9.3227      0.00000
    505       9.3286      0.00000
    506       9.3857      0.00000
    507       9.4193      0.00000
    508       9.4361      0.00000
    509       9.4506      0.00000
    510       9.5190      0.00000
    511       9.5383      0.00000
    512       9.5602      0.00000
    513       9.6064      0.00000
    514       9.6420      0.00000
    515       9.7009      0.00000
    516       9.7235      0.00000
    517       9.8081      0.00000
    518       9.8245      0.00000
    519       9.8315      0.00000
    520       9.8719      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
-79.979  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.030
 15.817   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.196  -6.483  15.938  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.480   0.002   0.005 -63.215   0.002
  0.036  -0.006  -0.018   0.002 -72.490  -0.003   0.002 -63.209
  0.023  -0.002   0.001   0.005  -0.003 -72.467   0.005  -0.000
 -0.009   0.000  -0.003 -63.215   0.002   0.005 -55.182   0.002
  0.030  -0.005  -0.012   0.002 -63.209  -0.000   0.002 -55.166
  0.020  -0.002   0.002   0.005  -0.000 -63.203   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.006  -0.008   5.442  -0.006
  0.015  -0.005   0.026  -0.006   8.911  -0.021  -0.006   5.276
  0.006  -0.005   0.013  -0.008  -0.021   9.054  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.013   0.046  -0.000   0.012
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.030   0.000  -0.009
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002  -0.000  -0.001  -0.002  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.535   0.005   0.024 -63.251   0.004
  0.048  -0.013   0.017   0.005 -72.450   0.004   0.004 -63.180
  0.024  -0.004   0.005   0.024   0.004 -72.491   0.020   0.004
 -0.008   0.000  -0.002 -63.251   0.004   0.020 -55.210   0.003
  0.043  -0.012   0.007   0.004 -63.180   0.004   0.003 -55.151
  0.021  -0.003   0.004   0.020   0.004 -63.215   0.017   0.003
 -0.000   0.003  -0.011   9.034   0.002   0.013   5.397   0.002
  0.055   0.010  -0.046   0.002   9.083   0.001   0.002   5.431
  0.011  -0.003   0.008   0.013   0.001   9.058   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.005   0.017   0.000
  0.005  -0.001   0.003   0.048  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.015   0.046   0.000   0.013
  0.024  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.001
 -0.021   0.016  -0.057  -0.003  -0.058   0.005  -0.002  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.006  -0.008   0.005   0.002   0.014   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.010   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.015  -0.202  -0.057
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.013   0.005  -0.011  -0.013  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.358   0.056  -0.013  -0.402  -0.060   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.022
  0.000   0.010   0.000   0.005   0.056   2.017  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.000  -0.004  -0.059   0.025
 -0.000   0.027  -0.000  -0.011  -0.013  -0.005   0.038   0.014   0.005  -0.001  -0.000  -0.000  -0.046  -0.075   0.006   0.002
 -0.001   0.175  -0.002  -0.013  -0.402  -0.060   0.014   0.455   0.064  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.011  -0.000  -0.005  -0.060  -0.038   0.005   0.064   0.067  -0.000  -0.002  -0.002   0.000   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.000  -0.046   0.008   0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.075   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.006  -0.105  -0.059   0.006   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.057   0.000  -0.002  -0.022   0.025   0.002   0.024  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.024  -0.014   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.862   0.001   0.019   0.318   0.035  -0.020  -0.346  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.003   0.009   0.000  -0.000  -0.000   0.000   0.004   0.044   0.007   0.004
  0.000   0.318  -0.001  -0.008  -0.113  -0.012   0.009   0.134   0.014  -0.000  -0.003  -0.000   0.009   0.010   0.108   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.020   0.000   0.003   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.346   0.001   0.009   0.134   0.014  -0.010  -0.157  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.004   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.044   0.010   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.108   0.001  -0.008  -0.117  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.2448: real time      0.2454
    STRESS:  cpu time      2.5004: real time      2.5079
    FORCOR:  cpu time      0.3789: real time      0.3802
    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  1030.16128  1030.16128  1030.16128
  Ewald      60.15714  -924.33051 -7049.77446  -240.83445  -528.93122 -2432.40540
  Hartree 22991.48094 22075.15833 16806.25387  -242.23880  -497.02841 -2313.31103
  E(xc)   -4579.32473 -4579.75662 -4579.67373     0.47125     0.05191     0.25732
  Local  -38485.54866-36572.39357-25163.54362   473.95695  1025.19370  4748.36144
  n-local   431.28263   435.06038   418.62401    -4.61233    -0.82063    -4.36121
  augment  3758.40997  3755.76688  3753.42196     2.24635    -0.13992    -0.15290
  Kinetic 14793.51933 14780.44887 14784.19579    10.92702     1.70185     1.53763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13789     0.11505    -0.33491    -0.08400     0.02727    -0.07417
  in kB       0.09943     0.08295    -0.24148    -0.06057     0.01967    -0.05348
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.02
      direct lattice vectors                 reciprocal lattice vectors
    13.894864879  0.033951630  0.091968885     0.071872445  0.041422744 -0.000698927
    -6.919424039 12.005697809 -0.009984712    -0.000201274  0.083177534 -0.000297299
     0.101813151  0.047791757 13.302139787    -0.000497066 -0.000223956  0.075180484

  length of vectors
    13.895210722 13.856958851 13.302615265     0.082957703  0.083178308  0.075182461


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.804E+03 0.404E+03 -.106E+04   0.805E+03 -.403E+03 0.107E+04   -.786E+00 -.541E+00 -.875E+01
   0.167E+02 -.167E+03 -.345E+03   -.608E+01 0.168E+03 0.345E+03   -.106E+02 -.949E+00 0.489E+00
   -.120E+03 -.389E+03 0.176E+02   0.125E+03 0.398E+03 -.164E+02   -.483E+01 -.879E+01 -.124E+01
   -.752E+02 0.987E+01 -.389E+03   0.688E+02 -.184E+02 0.393E+03   0.645E+01 0.850E+01 -.404E+01
   -.330E+03 0.298E+02 -.260E+03   0.319E+03 -.300E+02 0.257E+03   0.107E+02 0.195E+00 0.308E+01
   0.259E+03 -.220E+02 0.286E+03   -.268E+03 0.220E+02 -.288E+03   0.923E+01 0.227E-01 0.240E+01
   0.212E+03 -.944E+02 0.350E+03   -.221E+03 0.949E+02 -.352E+03   0.875E+01 -.593E+00 0.129E+01
   0.325E+03 0.239E+03 0.378E+03   -.320E+03 -.228E+03 -.373E+03   -.518E+01 -.101E+02 -.468E+01
   0.491E+02 0.250E+03 0.313E+03   -.449E+02 -.241E+03 -.312E+03   -.425E+01 -.970E+01 -.867E+00
   -.130E+03 -.201E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.593E+01 -.847E+01 -.156E+01
   0.294E+03 0.662E+02 -.259E+03   -.290E+03 -.666E+02 0.262E+03   -.435E+01 0.324E+00 -.282E+01
   -.285E+02 -.391E+03 0.275E+03   0.320E+02 0.387E+03 -.278E+03   -.356E+01 0.405E+01 0.312E+01
   0.273E+03 0.377E+02 -.142E+03   -.272E+03 -.439E+02 0.145E+03   -.133E+01 0.619E+01 -.235E+01
   0.836E+02 -.199E+03 0.158E+03   -.947E+02 0.200E+03 -.162E+03   0.112E+02 -.109E+01 0.404E+01
   -.170E+03 -.239E+03 0.247E+03   0.180E+03 0.234E+03 -.253E+03   -.966E+01 0.427E+01 0.657E+01
   0.153E+03 -.122E+03 0.263E+03   -.162E+03 0.126E+03 -.268E+03   0.953E+01 -.441E+01 0.509E+01
   0.182E+03 -.283E+02 0.305E+03   -.182E+03 0.328E+02 -.308E+03   0.201E+00 -.436E+01 0.267E+01
   0.178E+03 -.760E+02 -.130E+03   -.182E+03 0.709E+02 0.134E+03   0.374E+01 0.507E+01 -.372E+01
   -.133E+03 0.211E+03 -.172E+03   0.132E+03 -.207E+03 0.172E+03   0.106E+01 -.363E+01 0.869E-01
   0.133E+02 -.217E+03 -.281E+03   -.112E+02 0.227E+03 0.287E+03   -.219E+01 -.985E+01 -.589E+01
   0.867E+02 0.162E+03 0.140E+03   -.854E+02 -.163E+03 -.140E+03   -.135E+01 0.769E+00 0.400E+00
   -.178E+03 0.697E+02 0.626E+02   0.177E+03 -.651E+02 -.634E+02   0.101E+01 -.466E+01 0.793E+00
   -.786E+02 -.245E+03 -.163E+03   0.798E+02 0.256E+03 0.168E+03   -.122E+01 -.109E+02 -.528E+01
   0.116E+02 0.127E+03 0.103E+03   -.124E+02 -.121E+03 -.994E+02   0.831E+00 -.655E+01 -.374E+01
   -.103E+03 0.334E+01 -.908E+02   0.102E+03 0.107E+00 0.875E+02   0.184E+01 -.361E+01 0.347E+01
   -.192E+02 -.620E+02 0.551E+02   0.177E+02 0.636E+02 -.538E+02   0.156E+01 -.160E+01 -.140E+01
   -.300E+00 0.137E+03 0.104E+03   -.282E+01 -.136E+03 -.103E+03   0.332E+01 -.127E+01 -.123E+01
   -.402E+02 0.625E+02 0.663E+02   0.418E+02 -.572E+02 -.639E+02   -.159E+01 -.554E+01 -.251E+01
   -.663E+02 -.169E+02 -.142E+03   0.612E+02 0.197E+02 0.139E+03   0.533E+01 -.297E+01 0.309E+01
   -.132E+03 0.590E+02 -.798E+02   0.126E+03 -.551E+02 0.759E+02   0.546E+01 -.406E+01 0.411E+01
   0.101E+03 0.106E+01 0.836E+02   -.101E+03 -.151E+01 -.831E+02   -.115E+00 0.463E+00 -.489E+00
   -.143E+03 -.296E+02 0.687E+02   0.143E+03 0.263E+02 -.663E+02   0.182E-01 0.343E+01 -.258E+01
   0.105E+03 0.977E+02 -.107E+03   -.106E+03 -.997E+02 0.104E+03   0.527E+00 0.209E+01 0.225E+01
   0.492E+02 -.648E+02 -.103E+03   -.499E+02 0.656E+02 0.103E+03   0.677E+00 -.798E+00 0.231E+00
   0.356E+02 0.785E+02 -.709E+02   -.320E+02 -.778E+02 0.696E+02   -.382E+01 -.779E+00 0.134E+01
   -.143E+03 -.632E+02 0.109E+03   0.144E+03 0.575E+02 -.107E+03   -.194E+00 0.595E+01 -.273E+01
   0.143E+03 0.154E+03 0.327E+02   -.141E+03 -.156E+03 -.347E+02   -.237E+01 0.284E+01 0.215E+01
   -.120E+03 0.117E+03 -.305E+03   0.136E+03 -.996E+02 0.331E+03   -.165E+02 -.173E+02 -.263E+02
   0.879E+01 0.205E+03 -.387E+03   0.128E+00 -.201E+03 0.417E+03   -.894E+01 -.434E+01 -.307E+02
   0.145E+03 -.213E+03 -.345E+03   -.155E+03 0.228E+03 0.357E+03   0.944E+01 -.149E+02 -.122E+02
   -.124E+03 0.981E+01 0.326E+03   0.120E+03 0.172E+02 -.350E+03   0.347E+01 -.271E+02 0.244E+02
   0.246E+03 -.245E+03 0.364E+03   -.254E+03 0.264E+03 -.376E+03   0.834E+01 -.190E+02 0.128E+02
   0.666E+02 -.220E+03 -.276E+03   -.792E+02 0.237E+03 0.288E+03   0.126E+02 -.169E+02 -.117E+02
   -.167E+03 -.365E+02 0.276E+03   0.163E+03 0.629E+02 -.299E+03   0.369E+01 -.265E+02 0.236E+02
   -.903E+02 -.191E+03 -.209E+03   0.667E+02 0.207E+03 0.222E+03   0.237E+02 -.157E+02 -.137E+02
   0.139E+03 -.136E+03 0.167E+03   -.164E+03 0.127E+03 -.175E+03   0.253E+02 0.902E+01 0.831E+01
   0.125E+03 -.193E+03 0.341E+03   -.132E+03 0.212E+03 -.354E+03   0.729E+01 -.185E+02 0.134E+02
   0.230E+02 0.189E+03 -.295E+02   -.123E+02 -.180E+03 0.532E+02   -.108E+02 -.901E+01 -.238E+02
   -.134E+03 0.365E+02 0.327E+03   0.135E+03 -.147E+02 -.352E+03   -.762E+00 -.219E+02 0.251E+02
   0.649E+02 0.947E+02 -.339E+03   -.851E+02 -.797E+02 0.364E+03   0.202E+02 -.150E+02 -.255E+02
   -.151E+03 0.108E+03 0.337E+03   0.138E+03 -.110E+03 -.367E+03   0.126E+02 0.217E+01 0.298E+02
   -.209E+01 0.111E+03 -.293E+03   -.177E+02 -.941E+02 0.319E+03   0.199E+02 -.167E+02 -.266E+02
   0.974E+02 0.179E+03 0.304E+03   -.776E+02 -.184E+03 -.330E+03   -.199E+02 0.536E+01 0.268E+02
   0.174E+03 0.412E+02 -.287E+03   -.173E+03 -.630E+02 0.307E+03   -.950E+00 0.219E+02 -.204E+02
   -.188E+03 0.661E+02 0.360E+03   0.174E+03 -.687E+02 -.390E+03   0.134E+02 0.266E+01 0.303E+02
   -.213E+03 -.404E+03 0.773E+02   0.222E+03 0.424E+03 -.824E+02   -.971E+01 -.201E+02 0.506E+01
   0.604E+02 -.372E+03 0.287E+02   -.467E+02 0.390E+03 -.515E+02   -.137E+02 -.182E+02 0.229E+02
   0.362E+03 0.410E+02 -.997E+02   -.389E+03 -.220E+02 0.101E+03   0.278E+02 -.191E+02 -.148E+01
   -.183E+03 0.294E+03 0.240E+02   0.202E+03 -.327E+03 -.265E+02   -.193E+02 0.332E+02 0.254E+01
   -.828E+02 -.540E+03 0.134E+03   0.836E+02 0.564E+03 -.139E+03   -.779E+00 -.245E+02 0.473E+01
   0.463E+03 -.124E+03 -.690E+02   -.486E+03 0.137E+03 0.759E+02   0.230E+02 -.126E+02 -.690E+01
   -.185E+03 0.176E+03 -.630E+02   0.205E+03 -.208E+03 0.602E+02   -.199E+02 0.327E+02 0.277E+01
   0.442E+03 -.165E+03 -.397E+01   -.466E+03 0.176E+03 0.785E+01   0.235E+02 -.112E+02 -.391E+01
   -.189E+03 0.343E+03 -.290E+02   0.188E+03 -.378E+03 0.224E+02   0.542E+00 0.349E+02 0.665E+01
   0.189E+03 -.404E+03 0.333E+02   -.199E+03 0.423E+03 -.342E+02   0.100E+02 -.193E+02 0.905E+00
   -.387E+03 0.890E+02 -.229E+03   0.413E+03 -.948E+02 0.240E+03   -.253E+02 0.579E+01 -.104E+02
   0.271E+03 -.238E+03 0.111E+02   -.269E+03 0.269E+03 -.662E+00   -.171E+01 -.313E+02 -.105E+02
   0.201E+03 -.398E+03 -.410E+02   -.212E+03 0.417E+03 0.418E+02   0.118E+02 -.196E+02 -.800E+00
   -.323E+03 -.925E+02 -.790E+02   0.355E+03 0.101E+03 0.977E+02   -.320E+02 -.802E+01 -.188E+02
   -.412E+03 0.715E+02 -.192E+03   0.441E+03 -.578E+02 0.201E+03   -.291E+02 -.138E+02 -.938E+01
   0.227E+03 0.401E+03 0.267E+03   -.255E+03 -.417E+03 -.276E+03   0.283E+02 0.161E+02 0.874E+01
   0.184E+03 0.286E+03 0.907E+02   -.217E+03 -.297E+03 -.946E+02   0.325E+02 0.110E+02 0.383E+01
   0.821E+02 0.383E+03 0.160E+03   -.107E+03 -.405E+03 -.165E+03   0.252E+02 0.213E+02 0.499E+01
   -.504E+02 -.846E+02 -.360E+03   0.286E+02 0.879E+02 0.386E+03   0.219E+02 -.329E+01 -.268E+02
   -.101E+03 -.119E+03 -.513E+03   0.112E+03 0.123E+03 0.539E+03   -.112E+02 -.413E+01 -.264E+02
   0.210E+03 0.667E+02 -.355E+03   -.210E+03 -.903E+02 0.382E+03   -.969E-01 0.236E+02 -.267E+02
   0.201E+03 0.270E+03 0.329E+03   -.189E+03 -.288E+03 -.351E+03   -.126E+02 0.187E+02 0.217E+02
   -.156E+03 -.164E+03 0.329E+03   0.177E+03 0.153E+03 -.355E+03   -.207E+02 0.117E+02 0.266E+02
   0.245E+03 0.173E+03 -.229E+03   -.246E+03 -.198E+03 0.257E+03   0.452E+00 0.251E+02 -.276E+02
   0.384E+02 0.114E+03 0.251E+03   -.167E+02 -.125E+03 -.270E+03   -.217E+02 0.104E+02 0.189E+02
   0.122E+03 0.697E+01 -.320E+03   -.119E+03 -.285E+02 0.346E+03   -.232E+01 0.216E+02 -.265E+02
   -.115E+03 0.197E+02 0.269E+03   0.110E+03 0.393E+01 -.292E+03   0.470E+01 -.238E+02 0.229E+02
   -.149E+03 -.137E+03 0.350E+03   0.170E+03 0.123E+03 -.378E+03   -.210E+02 0.142E+02 0.283E+02
   -.213E+03 -.157E+03 -.369E+03   0.223E+03 0.156E+03 0.393E+03   -.964E+01 0.120E+01 -.244E+02
   0.155E+03 0.274E+03 0.312E+03   -.143E+03 -.292E+03 -.332E+03   -.112E+02 0.177E+02 0.194E+02
   0.128E+03 0.638E+02 0.508E+03   -.132E+03 -.730E+02 -.534E+03   0.399E+01 0.933E+01 0.258E+02
   -.162E+03 -.986E+02 -.398E+03   0.167E+03 0.793E+02 0.419E+03   -.514E+01 0.193E+02 -.210E+02
   0.138E+03 0.443E+02 0.508E+03   -.144E+03 -.513E+02 -.534E+03   0.538E+01 0.705E+01 0.262E+02
   0.474E+02 -.884E+02 0.350E+03   -.612E+02 0.732E+02 -.377E+03   0.138E+02 0.153E+02 0.274E+02
   -.103E+03 0.127E+03 -.259E+03   0.122E+03 -.112E+03 0.275E+03   -.198E+02 -.152E+02 -.162E+02
   -.331E+03 -.516E+01 -.303E+03   0.341E+03 -.139E+02 0.326E+03   -.101E+02 0.191E+02 -.229E+02
   0.329E+02 -.401E+02 0.564E+02   -.282E+02 0.314E+02 -.331E+02   -.471E+01 0.875E+01 -.234E+02
   0.272E+02 -.802E+01 0.206E+00   -.215E+02 -.747E+00 -.318E+01   -.573E+01 0.878E+01 0.300E+01
   0.185E+03 0.230E+03 0.393E+02   -.195E+03 -.239E+03 -.124E+02   0.102E+02 0.900E+01 -.269E+02
   -.201E+03 -.180E+03 -.750E+02   0.211E+03 0.187E+03 0.488E+02   -.102E+02 -.673E+01 0.263E+02
   0.175E+03 0.213E+03 0.104E+03   -.184E+03 -.218E+03 -.793E+02   0.865E+01 0.420E+01 -.252E+02
   0.140E+03 0.158E+03 0.508E+02   -.151E+03 -.167E+03 -.270E+02   0.118E+02 0.902E+01 -.239E+02
   -.258E+03 -.228E+02 0.403E+02   0.279E+03 0.252E+02 -.204E+02   -.213E+02 -.242E+01 -.199E+02
   -.258E+03 -.520E+02 -.253E+02   0.266E+03 0.565E+02 -.333E+01   -.756E+01 -.449E+01 0.286E+02
   0.244E+01 -.367E+02 0.737E+02   0.262E+01 0.260E+02 -.734E+02   -.509E+01 0.107E+02 -.321E+00
   0.137E+03 0.499E+02 -.695E+02   -.130E+03 -.510E+02 0.433E+02   -.767E+01 0.114E+01 0.264E+02
   -.143E+02 0.302E+03 -.166E+02   0.239E+02 -.318E+03 0.189E+02   -.957E+01 0.152E+02 -.233E+01
   0.208E+03 0.662E+02 0.194E+02   -.206E+03 -.665E+02 -.455E+02   -.250E+01 0.332E+00 0.262E+02
   0.104E+03 0.573E+01 -.558E+02   -.101E+03 -.643E+01 0.309E+02   -.244E+01 0.697E+00 0.250E+02
   -.149E+03 0.257E+03 -.670E+02   0.158E+03 -.279E+03 0.457E+02   -.877E+01 0.229E+02 0.215E+02
   -.227E+03 0.300E+03 0.183E+02   0.238E+03 -.316E+03 -.186E+02   -.113E+02 0.164E+02 0.243E+00
   -.123E+03 -.130E+03 0.290E+02   0.121E+03 0.126E+03 -.210E+01   0.138E+01 0.428E+01 -.270E+02
   -.498E+02 -.110E+03 -.108E+03   0.495E+02 0.112E+03 0.856E+02   0.204E+00 -.261E+01 0.225E+02
   -.138E+03 -.130E+03 0.918E+02   0.136E+03 0.126E+03 -.635E+02   0.163E+01 0.410E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.443E+01 0.186E+02 0.342E+01   -.483E-12 0.568E-13 -.853E-13   0.457E+01 -.185E+02 -.362E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98315      5.32854      8.80961         0.006884      0.005301     -0.003651
     -1.50707     10.49854     10.46219         0.005236      0.057009     -0.024939
      5.38623      6.66498      6.01485         0.030112     -0.016940     -0.054041
      1.72668      5.45251     10.39419         0.073429      0.012054      0.019887
      8.54584      1.56028      6.11330         0.009680      0.054187      0.057372
     -1.42408     10.72588      7.29733        -0.032927      0.008168     -0.017977
      5.38401      6.61142      2.84110         0.040337     -0.042981      0.046449
      1.49555      5.48186      7.26548        -0.014428     -0.005809      0.003177
      8.51809      1.41418      3.00217        -0.019873     -0.029086      0.029913
     -1.44659      2.69218      1.58295        -0.036960     -0.019009      0.002042
     -1.41697      5.42239     10.51266        -0.001973     -0.081369     -0.064077
      3.00598      8.22685      7.16037        -0.020461      0.033391      0.004868
      5.41005      1.54267      6.22317        -0.045046      0.026127      0.059172
     10.87006      0.18916     11.77479        -0.000097     -0.010067     -0.026548
     10.02606      4.17368      2.80415        -0.014349     -0.013805      0.011735
     -2.94774      8.12375      7.14107         0.007801     -0.029675     -0.132842
      4.05529      3.92185      2.75310         0.013996      0.043421      0.006068
      5.27575      9.40674      1.66096        -0.019702     -0.004737      0.036303
     -3.69236     11.92604      1.52209        -0.021769     -0.017162     -0.012769
      1.48588     10.81010     10.64049        -0.012222      0.000011      0.020083
      8.50656      9.31358     11.82650        -0.024621      0.052940      0.020082
      1.72911      2.76211     11.72446         0.001297     -0.002529     -0.039283
      8.42650      6.72900      6.21588        -0.000825     -0.036644      0.017054
     -1.51674      5.35412      7.28695        -0.049771      0.034536     -0.050771
      8.45649      9.32268      1.62496         0.013624      0.003019      0.002619
     -3.78150     12.01488     11.67715        -0.000927      0.015259     -0.014933
      5.48225      1.20823      2.99863         0.036245      0.005502      0.012678
      5.38136      9.43902     11.76030         0.033827      0.031492     -0.006529
      3.13493      8.18119     10.38832         0.008236     -0.017158     -0.023157
     10.10436      4.13416      6.06653         0.010818      0.022746      0.043502
     -1.29082      2.63686     11.66523         0.009513     -0.007341      0.007864
      1.57103     10.90023      7.37893        -0.007319     -0.001589     -0.037972
     -3.04645      7.96056     10.38380        -0.021202      0.019381     -0.024135
      1.58025      2.53432      1.65960         0.011818     -0.014883      0.027248
     10.85426      0.12028      1.72705         0.003299      0.028629      0.012744
      8.37852      6.71728      2.94976        -0.078438     -0.000656      0.101634
      3.78664      4.08987      5.99380         0.045286      0.028691     -0.003654
     11.66489      1.25823      2.31741        -0.034080     -0.047874     -0.007657
     -2.24684      9.13760     11.03479         0.004389      0.014264      0.031397
      0.22327      5.84123     10.75837        -0.034297      0.030823      0.027872
     -1.97476      6.65809      6.70550         0.042297     -0.079518      0.003661
      1.81253      6.98367      6.88641         0.009471      0.000077     -0.023192
      7.07108      2.01203      6.46065         0.025664     -0.000164      0.033948
      4.89778     10.76431     11.23634         0.001286     -0.004463     -0.024803
      7.01684      9.68051      1.92564         0.024313      0.008023      0.013234
     -4.84732     10.92553     11.52656         0.001686     -0.011734     -0.004784
      8.85770      2.89439      2.58172         0.014667      0.075898     -0.032950
      4.60112      5.27132      6.59889        -0.046270     -0.022998      0.013556
      5.04416      2.52308      2.36411        -0.031482      0.016205     -0.017038
      2.26090      9.22702     11.02523        -0.001485      0.001421      0.010820
      0.16446     10.82016      6.75032         0.045887      0.007709     -0.000703
      9.24101      5.18772      6.69810         0.014215     -0.035849      0.012714
      0.11843      2.57474     11.06166        -0.022610      0.030747     -0.005450
      2.17110      1.17473      2.07068        -0.011126      0.022593      0.068471
      6.98625      6.66012      2.30705         0.018671      0.009598      0.002016
     11.53362      4.06805      2.08724         0.016100      0.010979     -0.007311
     -2.58084     11.70741     10.75464        -0.018702     -0.001205      0.018258
     -1.93595      3.98112     11.31571         0.016550     -0.026490      0.017080
     -2.31858      4.16587      6.58871         0.036065      0.039858      0.014964
      4.46142      7.90710      6.33882         0.015630     -0.004990     -0.015506
      4.87759      0.15841      7.06242        -0.000411     -0.003036      0.002127
      4.58782      8.26863     11.03367        -0.022928     -0.032065     -0.013467
      4.75093      8.01117      2.46846        -0.012989      0.043576     -0.012921
      4.73974      0.02897      2.38194        -0.024448     -0.013579      0.004042
     -4.52889      7.98887      6.60299         0.021194      0.037923      0.023923
      2.37424      4.24468     11.18275        -0.002454     -0.021460      0.033830
      2.43001      3.65781      2.23615        -0.011487      0.029245     -0.020561
      9.28971      0.09756     11.23804         0.025498      0.008223      0.007204
      8.94353      8.16135      2.58764        -0.002344      0.047416     -0.007007
      9.07054      0.29492      7.02384        -0.000464     -0.060442      0.019223
      2.30318      4.36128      6.35329         0.019287     -0.022945     -0.016380
     -4.51268      8.16382     10.74935         0.006628     -0.025506     -0.006578
      9.36619      0.27368      2.18199         0.047514     -0.002252     -0.017814
      0.17854      2.64816      2.22083         0.038036      0.003337      0.033240
     -0.14174     10.70917     11.20367         0.004812     -0.007534      0.013496
     -2.53288      6.67591     10.99820         0.001045     -0.013478      0.048111
     -0.05882      5.05799      6.87735        -0.047772      0.001564     -0.008506
      2.44137      9.84165      6.73692        -0.011150     -0.021089      0.001576
      4.25876      2.81738      6.65118         0.010248     -0.018232      0.003748
      6.82920      9.18550     11.39598         0.005038     -0.006272     -0.003696
      4.42153     10.79069      2.26224        -0.025478      0.041228      0.002882
      2.61343      1.34096     11.21963         0.012906     -0.039307     -0.022564
      9.27874      5.70583      2.30877         0.034246     -0.015711     -0.018556
      6.79533      6.64303      6.72738        -0.040532      0.003070      0.027038
      6.97507      0.98181      2.65261         0.054665      0.019857     -0.021148
     -2.09119      9.49509      6.56821         0.011089      0.016240     -0.005846
      2.67501      6.77554     10.76425        -0.005168      0.003481     -0.002544
      4.72496      5.35671      2.13740        -0.011385     -0.011618     -0.013949
     11.76347      1.55170     11.16290         0.004487      0.011056     -0.025852
     -4.48813     10.41078      1.85984        -0.024605     -0.016470      0.003795
      9.65464      2.72572      6.50756        -0.044479     -0.048025      0.016164
     -1.19709      2.46993     13.17139         0.008677      0.005112     -0.000429
     -1.33896     10.40727      8.88285         0.006184     -0.026922      0.023745
     -1.69869      5.18964      8.76689         0.015029      0.002932      0.095163
      3.29989      8.33986      8.90338        -0.006252     -0.006163     -0.009249
      5.28269      1.23890      4.49495         0.012142      0.003430     -0.007061
      5.13977      9.26804     13.24249         0.007777      0.000591     -0.018207
     -3.27522     12.04962     13.11445        -0.032166      0.035312      0.008157
     10.22502      4.24491      4.58303        -0.014540      0.002649     -0.043906
      5.49977      6.39404      4.43159        -0.003730      0.001514     -0.012471
     -2.83866      7.99029      8.89693         0.005184     -0.001569      0.046533
      1.80404      5.15472      8.79513         0.006591     -0.007875     -0.021390
      3.93218      4.03329      4.50295        -0.010006     -0.006339      0.005489
     10.89613      0.11010      0.21860         0.009955     -0.008610      0.036171
      8.62066      8.81310      0.20277        -0.012710      0.004581      0.030578
      8.77053      1.14332      4.57972        -0.027360      0.014015     -0.116436
      1.50585     10.77282      8.87018         0.002333     -0.006284     -0.040736
      1.58705      2.63182      0.14532        -0.004403     -0.052150     -0.004461
      8.35319      6.62196      4.44006         0.003334     -0.004751     -0.128309
 -----------------------------------------------------------------------------------
    total drift:                                0.138962      0.151902     -0.204145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10930281 eV

  energy  without entropy=    -1006.10930281  energy(sigma->0) =    -1006.10930281
 
 d Force = 0.1004729E-02[-0.113E-03, 0.212E-02]  d Energy = 0.9021329E-03 0.103E-03
 d Force = 0.1468180E+02[ 0.147E+02, 0.147E+02]  d Ewald  = 0.1696897E+02-0.229E+01


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


    POTLOK:  cpu time      2.2846: real time      2.2911


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


 stress matrix after NEB project (eV)
      0.13789     -0.08379     -0.07417
     -0.08400      0.11505      0.02989
     -0.07399      0.02727     -0.33491
  FORCES: max atom, RMS     0.136340    0.050402
  FORCE total and by dimension    0.526211    0.132842
  Stress total and by dimension    0.413644    0.334906


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43064.47 KBytes
  max/ min on nodes  :       1522.42        913.66

    ORTHCH:  cpu time      0.1719: real time      0.1724
    POTLOK:  cpu time      2.3391: real time      2.3458
    EDDIAG:  cpu time      0.4838: real time      0.4853
     LOOP+:  cpu time    274.0099: real time    274.8369


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.5057: real time      2.5133
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5132: real time      2.5208

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) : 0.4657201E-03  (-0.1315953E-01)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050269 magnetization       0.0177901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61870.48450447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40159964
  PAW double counting   =     84680.20051370   -92113.79564515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.88481570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10883708 eV

  energy without entropy =    -1006.10883708  energy(sigma->0) =    -1006.10883708


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




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


    TRIAL :  cpu time      3.2333: real time      3.2435
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2348: real time      3.2451

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1214395E-02  (-0.1214394E-02)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050269 magnetization       0.0177901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61870.48450447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40159964
  PAW double counting   =     84680.20051370   -92113.79564515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.88603009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11005148 eV

  energy without entropy =    -1006.11005148  energy(sigma->0) =    -1006.11005148


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




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


    TRIAL :  cpu time      3.3725: real time      3.3828
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3734: real time      3.3842

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.3762134E-04  (-0.3762184E-04)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050269 magnetization       0.0177901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61870.48450447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40159964
  PAW double counting   =     84680.20051370   -92113.79564515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.88606772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11008910 eV

  energy without entropy =    -1006.11008910  energy(sigma->0) =    -1006.11008910


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      3.5942: real time      3.6053
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5953: real time      3.6065

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.2989269E-05  (-0.2990082E-05)
 number of electron     771.0000074 magnetization      -1.0000001
 augmentation part      164.2050269 magnetization       0.0177901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61870.48450447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40159964
  PAW double counting   =     84680.20051370   -92113.79564515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.88607070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11009209 eV

  energy without entropy =    -1006.11009209  energy(sigma->0) =    -1006.11009209


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1933: real time      3.2031
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      3.3323: real time      3.3427

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.4718604E-06  (-0.4703665E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.1992241 magnetization       0.0178799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61870.48450447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40159964
  PAW double counting   =     84680.20051370   -92113.79564515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.88607118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11009256 eV

  energy without entropy =    -1006.11009256  energy(sigma->0) =    -1006.11009256


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4802: real time      0.4819
    SETDIJ:  cpu time      1.8166: real time      1.8216
    TRIAL :  cpu time      1.7161: real time      1.7220
    CORREC:  cpu time      3.0883: real time      3.0975
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2392: real time      7.2617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1930474E-03  (-0.1349236E-04)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2002754 magnetization       0.0178552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61867.31672423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24364568
  PAW double counting   =     84683.25715032   -92116.74408700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.00389918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10989951 eV

  energy without entropy =    -1006.10989951  energy(sigma->0) =    -1006.10989951


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      1.8779: real time      1.8835
    TRIAL :  cpu time      1.7606: real time      1.7659
    CORREC:  cpu time      2.7148: real time      2.7228
    CHARGE:  cpu time      0.1669: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      6.9430: real time      6.9641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077141E-04  ( 0.4801677E-04)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2015958 magnetization       0.0178313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61867.54928445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25412011
  PAW double counting   =     84683.36073623   -92116.93443465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.69506242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10991028 eV

  energy without entropy =    -1006.10991028  energy(sigma->0) =    -1006.10991028


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




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


    POTLOK:  cpu time      0.4431: real time      0.4444
    SETDIJ:  cpu time      1.8593: real time      1.8647
    TRIAL :  cpu time      1.8122: real time      1.8176
    CORREC:  cpu time      3.2190: real time      3.2287
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      7.5005: real time      7.5233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3760724E-04  (-0.4924674E-05)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2012676 magnetization       0.0178582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.02051628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28266228
  PAW double counting   =     84682.67304380   -92116.25529365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.24385894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10994789 eV

  energy without entropy =    -1006.10994789  energy(sigma->0) =    -1006.10994789


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4724
    SETDIJ:  cpu time      1.8996: real time      1.9051
    TRIAL :  cpu time      1.8989: real time      1.9050
    CORREC:  cpu time      2.7705: real time      2.7784
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1789: real time      7.2001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8386036E-05  ( 0.6193517E-04)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2028328 magnetization       0.0179139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61867.97008422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28224357
  PAW double counting   =     84682.40388593   -92115.92383217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.35618428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10995628 eV

  energy without entropy =    -1006.10995628  energy(sigma->0) =    -1006.10995628


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4156
    SETDIJ:  cpu time      1.8878: real time      1.8933
    TRIAL :  cpu time      1.7013: real time      1.7068
    CORREC:  cpu time      3.1447: real time      3.1542
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2865: real time      7.3088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095969E-04  (-0.6870925E-05)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2038811 magnetization       0.0179015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.35865118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30607977
  PAW double counting   =     84681.68246972   -92115.18969851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.00419194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10997724 eV

  energy without entropy =    -1006.10997724  energy(sigma->0) =    -1006.10997724


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      1.8764: real time      1.8818
    TRIAL :  cpu time      1.7071: real time      1.7125
    CORREC:  cpu time      3.1978: real time      3.2075
    CHARGE:  cpu time      0.1636: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.3646: real time      7.3869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5276990E-05  (-0.1005888E-05)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2036811 magnetization       0.0178814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.62598029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31974402
  PAW double counting   =     84681.55509300   -92115.11258009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.70027405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998251 eV

  energy without entropy =    -1006.10998251  energy(sigma->0) =    -1006.10998251


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4353
    SETDIJ:  cpu time      1.8583: real time      1.8636
    TRIAL :  cpu time      1.9703: real time      1.9765
    CORREC:  cpu time      3.2835: real time      3.2934
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.7121: real time      7.7354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5206675E-07  (-0.2352223E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2035381 magnetization       0.0178764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.64873814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32120287
  PAW double counting   =     84681.49977127   -92115.04336191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69287155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998256 eV

  energy without entropy =    -1006.10998256  energy(sigma->0) =    -1006.10998256


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4951
    SETDIJ:  cpu time      1.8729: real time      1.8780
    TRIAL :  cpu time      1.8895: real time      1.8947
    CORREC:  cpu time      3.2488: real time      3.2583
    CHARGE:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.6428: real time      7.6649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3268942E-06  (-0.1714744E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2034604 magnetization       0.0178734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.64656248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32111787
  PAW double counting   =     84681.49266100   -92115.02973602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.70147750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998224 eV

  energy without entropy =    -1006.10998224  energy(sigma->0) =    -1006.10998224


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4224
    SETDIJ:  cpu time      1.8778: real time      1.8834
    TRIAL :  cpu time      1.7025: real time      1.7080
    CORREC:  cpu time      3.1270: real time      3.1361
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2663: real time      7.2879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3311434E-06  (-0.1733357E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2033900 magnetization       0.0178712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.65027908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32126594
  PAW double counting   =     84681.49169310   -92115.02653809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.70013869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998191 eV

  energy without entropy =    -1006.10998191  energy(sigma->0) =    -1006.10998191


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4184
    SETDIJ:  cpu time      1.8669: real time      1.8721
    TRIAL :  cpu time      1.7223: real time      1.7273
    CORREC:  cpu time      3.1576: real time      3.1669
    CHARGE:  cpu time      0.1626: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.3275: real time      7.3491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2480956E-06  (-0.1769626E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2033251 magnetization       0.0178695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.65419992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32142599
  PAW double counting   =     84681.48948193   -92115.02233594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69836861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998166 eV

  energy without entropy =    -1006.10998166  energy(sigma->0) =    -1006.10998166


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4415
    SETDIJ:  cpu time      1.8651: real time      1.8702
    TRIAL :  cpu time      1.7948: real time      1.8002
    CORREC:  cpu time      3.3457: real time      3.3553
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.5964: real time      7.6182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1758744E-06  (-0.1809236E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2032646 magnetization       0.0178682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.65835031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32159953
  PAW double counting   =     84681.48601625   -92115.01704774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69621411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998148 eV

  energy without entropy =    -1006.10998148  energy(sigma->0) =    -1006.10998148


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4935: real time      0.4950
    SETDIJ:  cpu time      1.9515: real time      1.9568
    TRIAL :  cpu time      1.8075: real time      1.8129
    CORREC:  cpu time      3.2464: real time      3.2556
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.6369: real time      7.6587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1316075E-06  (-0.1966783E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2032034 magnetization       0.0178672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.66273674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32178734
  PAW double counting   =     84681.48128811   -92115.01061783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69371713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998135 eV

  energy without entropy =    -1006.10998135  energy(sigma->0) =    -1006.10998135


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4193
    SETDIJ:  cpu time      1.8650: real time      1.8702
    TRIAL :  cpu time      1.7012: real time      1.7064
    CORREC:  cpu time      3.1593: real time      3.1684
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.2839: real time      7.3053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1184089E-06  (-0.2123814E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2031407 magnetization       0.0178663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.66769796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32200480
  PAW double counting   =     84681.47496208   -92115.00256287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.69070218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998123 eV

  energy without entropy =    -1006.10998123  energy(sigma->0) =    -1006.10998123


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4391
    SETDIJ:  cpu time      1.8786: real time      1.8839
    TRIAL :  cpu time      1.7274: real time      1.7325
    CORREC:  cpu time      3.1727: real time      3.1820
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3562: real time      7.3774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3515743E-07  (-0.1865990E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2030870 magnetization       0.0178658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.67333471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32225784
  PAW double counting   =     84681.46692850   -92114.99273922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68710858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998127 eV

  energy without entropy =    -1006.10998127  energy(sigma->0) =    -1006.10998127


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4397
    SETDIJ:  cpu time      1.8674: real time      1.8724
    TRIAL :  cpu time      1.8253: real time      1.8309
    CORREC:  cpu time      3.1892: real time      3.1983
    CHARGE:  cpu time      0.1487: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.4708: real time      7.4922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1487206E-07  (-0.1759407E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2030361 magnetization       0.0178653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.67860630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32250048
  PAW double counting   =     84681.45887096   -92114.98312068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68364062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998125 eV

  energy without entropy =    -1006.10998125  energy(sigma->0) =    -1006.10998125


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4890
    SETDIJ:  cpu time      1.8941: real time      1.8994
    TRIAL :  cpu time      1.8472: real time      1.8526
    CORREC:  cpu time      3.2759: real time      3.2857
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.6431: real time      7.6673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1296576E-07  (-0.1667777E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2029868 magnetization       0.0178650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.68386793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32274786
  PAW double counting   =     84681.45053100   -92114.97326756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.68013952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998124 eV

  energy without entropy =    -1006.10998124  energy(sigma->0) =    -1006.10998124


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4199
    SETDIJ:  cpu time      1.8591: real time      1.8643
    TRIAL :  cpu time      1.7040: real time      1.7091
    CORREC:  cpu time      3.1544: real time      3.1634
    CHARGE:  cpu time      0.1373: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2748: real time      7.2956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1081207E-07  (-0.1594825E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2029381 magnetization       0.0178647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.68912695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32299966
  PAW double counting   =     84681.44203614   -92114.96327983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.67662515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998123 eV

  energy without entropy =    -1006.10998123  energy(sigma->0) =    -1006.10998123


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4187
    SETDIJ:  cpu time      1.8731: real time      1.8781
    TRIAL :  cpu time      1.7016: real time      1.7069
    CORREC:  cpu time      3.1745: real time      3.1834
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3060: real time      7.3271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7115887E-08  (-0.1509734E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2028902 magnetization       0.0178644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.69440387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32325641
  PAW double counting   =     84681.43342112   -92114.95316587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.67310392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998122 eV

  energy without entropy =    -1006.10998122  energy(sigma->0) =    -1006.10998122


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4236
    SETDIJ:  cpu time      1.8944: real time      1.8995
    TRIAL :  cpu time      1.7869: real time      1.7923
    CORREC:  cpu time      3.2906: real time      3.2999
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.5662: real time      7.5881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8483767E-08  (-0.1417356E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2028430 magnetization       0.0178642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.69962833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32351422
  PAW double counting   =     84681.42485972   -92114.94310739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.66963435
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998121 eV

  energy without entropy =    -1006.10998121  energy(sigma->0) =    -1006.10998121


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4998: real time      0.5015
    SETDIJ:  cpu time      1.9589: real time      1.9643
    TRIAL :  cpu time      1.7932: real time      1.7984
    CORREC:  cpu time      3.2481: real time      3.2575
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.6408: real time      7.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1184526E-07  (-0.1309240E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2027971 magnetization       0.0178641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.70473254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32376932
  PAW double counting   =     84681.41649513   -92114.93325092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.66627709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998120 eV

  energy without entropy =    -1006.10998120  energy(sigma->0) =    -1006.10998120


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4226
    SETDIJ:  cpu time      1.8559: real time      1.8609
    TRIAL :  cpu time      1.7027: real time      1.7080
    CORREC:  cpu time      3.1373: real time      3.1462
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2565: real time      7.2775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2038723E-07  (-0.1245037E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2027512 magnetization       0.0178640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.70961460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32401578
  PAW double counting   =     84681.40853696   -92114.92383405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.66310016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998118 eV

  energy without entropy =    -1006.10998118  energy(sigma->0) =    -1006.10998118


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4349
    SETDIJ:  cpu time      1.8553: real time      1.8605
    TRIAL :  cpu time      1.7419: real time      1.7471
    CORREC:  cpu time      3.1972: real time      3.2064
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3667: real time      7.3881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2955494E-07  (-0.1283937E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2027014 magnetization       0.0178639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.71438007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32425828
  PAW double counting   =     84681.40080696   -92114.91463954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.66004168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998115 eV

  energy without entropy =    -1006.10998115  energy(sigma->0) =    -1006.10998115


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4236
    SETDIJ:  cpu time      1.8545: real time      1.8597
    TRIAL :  cpu time      1.8748: real time      1.8800
    CORREC:  cpu time      3.1928: real time      3.2018
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.4927: real time      7.5139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2236629E-07  (-0.1490302E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2026408 magnetization       0.0178638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.71940307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32451551
  PAW double counting   =     84681.39270074   -92114.90494639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.65686284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998113 eV

  energy without entropy =    -1006.10998113  energy(sigma->0) =    -1006.10998113


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4876: real time      0.4889
    SETDIJ:  cpu time      1.8968: real time      1.9020
    TRIAL :  cpu time      1.8443: real time      1.8499
    CORREC:  cpu time      3.2707: real time      3.2799
    CHARGE:  cpu time      0.1492: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6495: real time      7.6721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2222077E-07  (-0.2101159E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2025510 magnetization       0.0178637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.72535824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32482246
  PAW double counting   =     84681.38309563   -92114.89340396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.65315195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998115 eV

  energy without entropy =    -1006.10998115  energy(sigma->0) =    -1006.10998115


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8530: real time      1.8581
    TRIAL :  cpu time      1.7084: real time      1.7136
    CORREC:  cpu time      3.1326: real time      3.1414
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2544: real time      7.2754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1713197E-06  (-0.5503421E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2023007 magnetization       0.0178634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.73397787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32526970
  PAW double counting   =     84681.36916439   -92114.87660013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.64785232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998132 eV

  energy without entropy =    -1006.10998132  energy(sigma->0) =    -1006.10998132


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4203
    SETDIJ:  cpu time      1.8848: real time      1.8901
    TRIAL :  cpu time      1.6992: real time      1.7043
    CORREC:  cpu time      3.1714: real time      3.1803
    CHARGE:  cpu time      0.1617: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.3371: real time      7.3587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055450E-05  (-0.6782797E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2019563 magnetization       0.0178640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.75737260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32649577
  PAW double counting   =     84681.33063918   -92114.83001807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.63374156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998238 eV

  energy without entropy =    -1006.10998238  energy(sigma->0) =    -1006.10998238


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4202
    SETDIJ:  cpu time      1.8487: real time      1.8537
    TRIAL :  cpu time      1.8683: real time      1.8740
    CORREC:  cpu time      3.2203: real time      3.2297
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.5236: real time      7.5455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7555791E-06  (-0.1422059E-06)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018501 magnetization       0.0178601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.79043721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32826051
  PAW double counting   =     84681.27561568   -92114.76394787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61348914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998313 eV

  energy without entropy =    -1006.10998313  energy(sigma->0) =    -1006.10998313


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




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5058: real time      0.5072
    SETDIJ:  cpu time      1.9639: real time      1.9694
    TRIAL :  cpu time      1.7789: real time      1.7843
    CORREC:  cpu time      3.2798: real time      3.2893
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.6703: real time      7.6924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294538E-06  (-0.2149492E-07)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018492 magnetization       0.0178608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.79398285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32851833
  PAW double counting   =     84681.25720335   -92114.74070813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61502887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998326 eV

  energy without entropy =    -1006.10998326  energy(sigma->0) =    -1006.10998326


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




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4208
    SETDIJ:  cpu time      1.9220: real time      1.9274
    TRIAL :  cpu time      1.7103: real time      1.7148
    CORREC:  cpu time      3.1442: real time      3.1535
    EDDIAG:  cpu time      0.4729: real time      0.4742
    CHARGE:  cpu time      0.1359: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      7.8058: real time      7.8281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4607136E-07  (-0.1922343E-07)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018410 magnetization       0.0178607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.23423381
  Ewald energy   TEWEN  =     -7918.05706051
  -Hartree energ DENC   =    -61868.79695740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32865039
  PAW double counting   =     84681.25769068   -92114.74184241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.61153937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10998322 eV

  energy without entropy =    -1006.10998322  energy(sigma->0) =    -1006.10998322


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


  average scaling for gradient   0.8890


 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 -85.5657       2 -52.8094       3 -52.3008       4 -52.4862       5 -53.3333
       6 -52.1743       7 -52.3304       8 -53.3188       9 -53.0917      10-104.4792
      11-105.3429      12-105.2442      13-105.2116      14-104.6662      15-104.7540
      16-104.4701      17-105.2737      18-105.5179      19-105.8292      20-104.5705
      21-106.0486      22-105.0369      23-104.5733      24 -85.6615      25 -85.5789
      26 -85.1247      27 -85.0477      28 -85.3414      29 -85.3960      30 -85.6252
      31 -84.2460      32 -85.1317      33 -84.9332      34 -84.4396      35 -84.7769
      36 -85.3964      37 -85.3784      38-124.7733      39-125.7646      40-123.9776
      41-125.3153      42-124.3447      43-124.3671      44-125.1687      45-125.5678
      46-125.4277      47-124.1230      48-126.0930      49-125.1534      50-125.1500
      51-125.6182      52-125.3463      53-124.5643      54-124.9067      55-125.8613
      56-122.4569      57-125.7802      58-124.6010      59-126.7960      60-123.8378
      61-123.7168      62-126.5352      63-123.9211      64-125.1711      65-122.4372
      66-123.7507      67-124.7033      68-122.4544      69-126.7089      70-125.8952
      71-126.0575      72-125.2153      73-125.6261      74-124.5726      75-123.8668
      76-125.0345      77-126.2646      78-125.1004      79-125.2676      80-125.4992
      81-124.9805      82-125.0713      83-125.1979      84-123.7113      85-125.8462
      86-123.5591      87-125.8232      88-123.8823      89-124.4715      90-125.6046
      91-126.2464      92-124.5417      93-124.8117      94-125.5233      95-125.3215
      96-125.1383      97-125.4434      98-125.3397      99-125.4149     100-124.7191
     101-124.9959     102-125.0708     103-125.3986     104-124.9173     105-125.6474
     106-125.2634     107-125.0968     108-124.7894     109-125.2892
 
 
 
 E-fermi :   1.6167     XC(G=0):  -6.9005     alpha+bet : -6.3294

 Fermi energy:         1.6167219976

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2792      1.00000
      2    -139.2634      1.00000
      3    -139.0360      1.00000
      4    -138.7447      1.00000
      5    -138.4278      1.00000
      6    -138.2654      1.00000
      7    -138.2346      1.00000
      8    -138.1067      1.00000
      9    -112.8532      1.00000
     10    -106.8726      1.00000
     11    -106.6538      1.00000
     12    -106.3435      1.00000
     13    -106.1671      1.00000
     14    -106.0960      1.00000
     15    -106.0682      1.00000
     16    -106.0352      1.00000
     17    -105.8604      1.00000
     18    -105.5790      1.00000
     19    -105.4892      1.00000
     20    -105.3946      1.00000
     21    -105.3918      1.00000
     22    -105.3026      1.00000
     23    -105.2941      1.00000
     24     -93.5258      1.00000
     25     -93.5160      1.00000
     26     -93.5063      1.00000
     27     -93.4858      1.00000
     28     -93.4545      1.00000
     29     -93.4417      1.00000
     30     -93.2807      1.00000
     31     -93.2641      1.00000
     32     -93.2153      1.00000
     33     -92.9964      1.00000
     34     -92.9712      1.00000
     35     -92.9118      1.00000
     36     -92.6900      1.00000
     37     -92.6496      1.00000
     38     -92.5934      1.00000
     39     -92.5350      1.00000
     40     -92.5138      1.00000
     41     -92.4731      1.00000
     42     -92.4428      1.00000
     43     -92.4259      1.00000
     44     -92.3917      1.00000
     45     -92.3755      1.00000
     46     -92.3293      1.00000
     47     -92.2602      1.00000
     48     -68.7898      1.00000
     49     -68.7518      1.00000
     50     -68.7306      1.00000
     51     -66.6153      1.00000
     52     -66.5998      1.00000
     53     -66.5904      1.00000
     54     -66.4000      1.00000
     55     -66.3786      1.00000
     56     -66.3689      1.00000
     57     -66.1011      1.00000
     58     -66.0755      1.00000
     59     -66.0381      1.00000
     60     -65.9316      1.00000
     61     -65.8901      1.00000
     62     -65.8655      1.00000
     63     -65.8617      1.00000
     64     -65.8342      1.00000
     65     -65.8289      1.00000
     66     -65.7975      1.00000
     67     -65.7882      1.00000
     68     -65.7841      1.00000
     69     -65.7685      1.00000
     70     -65.7681      1.00000
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    520       9.8820      0.00000
 Fermi energy:         1.6167219976

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2791      1.00000
      2    -139.2634      1.00000
      3    -139.0360      1.00000
      4    -138.7447      1.00000
      5    -138.4277      1.00000
      6    -138.2652      1.00000
      7    -138.2356      1.00000
      8    -138.1067      1.00000
      9    -112.8654      1.00000
     10    -106.8726      1.00000
     11    -106.6538      1.00000
     12    -106.3435      1.00000
     13    -106.1671      1.00000
     14    -106.0961      1.00000
     15    -106.0681      1.00000
     16    -106.0352      1.00000
     17    -105.8605      1.00000
     18    -105.5790      1.00000
     19    -105.4892      1.00000
     20    -105.3947      1.00000
     21    -105.3918      1.00000
     22    -105.3026      1.00000
     23    -105.2941      1.00000
     24     -93.5258      1.00000
     25     -93.5161      1.00000
     26     -93.5064      1.00000
     27     -93.4858      1.00000
     28     -93.4546      1.00000
     29     -93.4418      1.00000
     30     -93.2807      1.00000
     31     -93.2641      1.00000
     32     -93.2153      1.00000
     33     -92.9964      1.00000
     34     -92.9712      1.00000
     35     -92.9118      1.00000
     36     -92.6898      1.00000
     37     -92.6495      1.00000
     38     -92.5934      1.00000
     39     -92.5351      1.00000
     40     -92.5133      1.00000
     41     -92.4734      1.00000
     42     -92.4421      1.00000
     43     -92.4259      1.00000
     44     -92.3917      1.00000
     45     -92.3755      1.00000
     46     -92.3293      1.00000
     47     -92.2602      1.00000
     48     -68.8197      1.00000
     49     -68.7920      1.00000
     50     -68.7496      1.00000
     51     -66.6154      1.00000
     52     -66.5998      1.00000
     53     -66.5904      1.00000
     54     -66.4000      1.00000
     55     -66.3786      1.00000
     56     -66.3689      1.00000
     57     -66.1011      1.00000
     58     -66.0756      1.00000
     59     -66.0381      1.00000
     60     -65.9316      1.00000
     61     -65.8902      1.00000
     62     -65.8655      1.00000
     63     -65.8618      1.00000
     64     -65.8342      1.00000
     65     -65.8290      1.00000
     66     -65.7975      1.00000
     67     -65.7882      1.00000
     68     -65.7842      1.00000
     69     -65.7685      1.00000
     70     -65.7682      1.00000
     71     -65.7259      1.00000
     72     -65.6168      1.00000
     73     -65.5972      1.00000
     74     -65.5532      1.00000
     75     -65.3526      1.00000
     76     -65.3212      1.00000
     77     -65.2584      1.00000
     78     -65.2439      1.00000
     79     -65.2323      1.00000
     80     -65.1768      1.00000
     81     -65.1736      1.00000
     82     -65.1601      1.00000
     83     -65.1386      1.00000
     84     -65.1263      1.00000
     85     -65.0785      1.00000
     86     -65.0616      1.00000
     87     -65.0605      1.00000
     88     -65.0532      1.00000
     89     -65.0504      1.00000
     90     -65.0230      1.00000
     91     -64.9777      1.00000
     92     -64.9616      1.00000
     93     -25.4771      1.00000
     94     -25.3815      1.00000
     95     -25.2058      1.00000
     96     -24.8162      1.00000
     97     -24.5749      1.00000
     98     -24.5392      1.00000
     99     -24.4305      1.00000
    100     -24.3990      1.00000
    101     -24.3014      1.00000
    102     -24.1937      1.00000
    103     -24.1597      1.00000
    104     -24.0558      1.00000
    105     -23.8030      1.00000
    106     -23.5810      1.00000
    107     -23.2794      1.00000
    108     -22.9406      1.00000
    109     -22.9237      1.00000
    110     -22.7771      1.00000
    111     -22.7587      1.00000
    112     -22.6655      1.00000
    113     -22.6310      1.00000
    114     -22.5739      1.00000
    115     -22.4837      1.00000
    116     -22.4283      1.00000
    117     -22.4071      1.00000
    118     -22.3876      1.00000
    119     -22.3113      1.00000
    120     -22.2436      1.00000
    121     -22.1786      1.00000
    122     -22.1298      1.00000
    123     -22.1139      1.00000
    124     -22.0801      1.00000
    125     -22.0707      1.00000
    126     -22.0306      1.00000
    127     -22.0230      1.00000
    128     -21.9609      1.00000
    129     -21.9274      1.00000
    130     -21.9030      1.00000
    131     -21.8941      1.00000
    132     -21.8688      1.00000
    133     -21.8328      1.00000
    134     -21.8152      1.00000
    135     -21.7863      1.00000
    136     -21.7568      1.00000
    137     -21.7137      1.00000
    138     -21.7071      1.00000
    139     -21.6641      1.00000
    140     -21.5951      1.00000
    141     -21.5582      1.00000
    142     -21.5294      1.00000
    143     -21.4858      1.00000
    144     -21.3738      1.00000
    145     -21.3479      1.00000
    146     -21.2752      1.00000
    147     -21.1717      1.00000
    148     -21.1137      1.00000
    149     -21.0491      1.00000
    150     -20.7823      1.00000
    151     -20.7568      1.00000
    152     -20.6594      1.00000
    153     -20.5124      1.00000
    154     -20.4896      1.00000
    155     -20.4401      1.00000
    156     -20.3515      1.00000
    157     -20.2488      1.00000
    158     -20.1772      1.00000
    159     -20.0731      1.00000
    160     -20.0212      1.00000
    161     -19.9087      1.00000
    162     -18.5399      1.00000
    163     -18.5343      1.00000
    164     -18.5058      1.00000
    165     -13.8857      1.00000
    166     -13.5046      1.00000
    167     -13.4006      1.00000
    168     -12.7176      1.00000
    169     -12.6116      1.00000
    170     -12.3862      1.00000
    171     -12.3123      1.00000
    172     -11.7283      1.00000
    173     -11.6489      1.00000
    174     -11.5452      1.00000
    175     -11.4780      1.00000
    176     -11.3113      1.00000
    177     -11.1711      1.00000
    178     -10.9713      1.00000
    179     -10.7653      1.00000
    180     -10.6395      1.00000
    181     -10.4843      1.00000
    182     -10.4285      1.00000
    183     -10.1736      1.00000
    184     -10.1623      1.00000
    185     -10.0739      1.00000
    186     -10.0296      1.00000
    187      -9.9338      1.00000
    188      -9.8624      1.00000
    189      -9.7988      1.00000
    190      -9.7646      1.00000
    191      -9.6799      1.00000
    192      -9.6463      1.00000
    193      -9.5800      1.00000
    194      -9.4710      1.00000
    195      -9.4538      1.00000
    196      -9.3879      1.00000
    197      -9.3173      1.00000
    198      -9.2179      1.00000
    199      -9.1915      1.00000
    200      -9.1524      1.00000
    201      -9.0740      1.00000
    202      -9.0174      1.00000
    203      -8.9779      1.00000
    204      -8.9557      1.00000
    205      -8.8692      1.00000
    206      -8.7849      1.00000
    207      -8.7478      1.00000
    208      -8.7360      1.00000
    209      -8.6242      1.00000
    210      -8.5992      1.00000
    211      -8.5740      1.00000
    212      -8.5260      1.00000
    213      -8.4938      1.00000
    214      -8.4533      1.00000
    215      -8.3821      1.00000
    216      -8.3317      1.00000
    217      -8.2446      1.00000
    218      -8.1249      1.00000
    219      -7.9213      1.00000
    220      -7.7796      1.00000
    221      -7.7641      1.00000
    222      -7.6339      1.00000
    223      -7.6070      1.00000
    224      -7.4202      1.00000
    225      -7.3692      1.00000
    226      -7.3241      1.00000
    227      -7.2661      1.00000
    228      -7.1881      1.00000
    229      -7.0454      1.00000
    230      -6.9801      1.00000
    231      -6.9515      1.00000
    232      -6.8586      1.00000
    233      -6.8251      1.00000
    234      -6.7886      1.00000
    235      -6.7674      1.00000
    236      -6.7161      1.00000
    237      -6.6459      1.00000
    238      -6.6226      1.00000
    239      -6.5603      1.00000
    240      -6.5383      1.00000
    241      -6.5202      1.00000
    242      -6.5040      1.00000
    243      -6.4577      1.00000
    244      -6.4376      1.00000
    245      -6.4267      1.00000
    246      -6.3682      1.00000
    247      -6.3323      1.00000
    248      -6.3154      1.00000
    249      -6.2968      1.00000
    250      -6.2811      1.00000
    251      -6.2569      1.00000
    252      -6.2360      1.00000
    253      -6.2125      1.00000
    254      -6.1773      1.00000
    255      -6.1406      1.00000
    256      -6.1306      1.00000
    257      -6.0829      1.00000
    258      -6.0257      1.00000
    259      -5.9864      1.00000
    260      -5.9652      1.00000
    261      -5.9228      1.00000
    262      -5.8454      1.00000
    263      -5.7786      1.00000
    264      -5.7531      1.00000
    265      -5.7309      1.00000
    266      -5.7041      1.00000
    267      -5.6983      1.00000
    268      -5.6250      1.00000
    269      -5.5901      1.00000
    270      -5.5409      1.00000
    271      -5.5026      1.00000
    272      -5.4606      1.00000
    273      -5.4160      1.00000
    274      -5.3885      1.00000
    275      -5.3609      1.00000
    276      -5.3143      1.00000
    277      -5.2679      1.00000
    278      -5.2242      1.00000
    279      -5.2148      1.00000
    280      -5.1748      1.00000
    281      -5.1549      1.00000
    282      -5.1408      1.00000
    283      -5.1142      1.00000
    284      -5.0565      1.00000
    285      -5.0372      1.00000
    286      -5.0067      1.00000
    287      -4.9802      1.00000
    288      -4.9315      1.00000
    289      -4.9133      1.00000
    290      -4.8968      1.00000
    291      -4.8696      1.00000
    292      -4.8638      1.00000
    293      -4.8374      1.00000
    294      -4.8055      1.00000
    295      -4.7868      1.00000
    296      -4.7592      1.00000
    297      -4.6993      1.00000
    298      -4.6852      1.00000
    299      -4.6662      1.00000
    300      -4.6563      1.00000
    301      -4.6164      1.00000
    302      -4.6023      1.00000
    303      -4.5578      1.00000
    304      -4.5357      1.00000
    305      -4.5062      1.00000
    306      -4.4944      1.00000
    307      -4.4768      1.00000
    308      -4.4512      1.00000
    309      -4.4221      1.00000
    310      -4.3997      1.00000
    311      -4.3732      1.00000
    312      -4.3697      1.00000
    313      -4.3531      1.00000
    314      -4.3364      1.00000
    315      -4.2919      1.00000
    316      -4.2547      1.00000
    317      -4.2265      1.00000
    318      -4.2030      1.00000
    319      -4.1709      1.00000
    320      -4.1093      1.00000
    321      -4.0864      1.00000
    322      -4.0666      1.00000
    323      -4.0579      1.00000
    324      -4.0428      1.00000
    325      -4.0353      1.00000
    326      -4.0022      1.00000
    327      -3.9820      1.00000
    328      -3.9702      1.00000
    329      -3.9405      1.00000
    330      -3.9117      1.00000
    331      -3.9061      1.00000
    332      -3.8818      1.00000
    333      -3.8661      1.00000
    334      -3.8521      1.00000
    335      -3.8352      1.00000
    336      -3.8136      1.00000
    337      -3.7830      1.00000
    338      -3.7516      1.00000
    339      -3.7269      1.00000
    340      -3.6898      1.00000
    341      -3.6649      1.00000
    342      -3.6331      1.00000
    343      -3.6234      1.00000
    344      -3.6069      1.00000
    345      -3.5592      1.00000
    346      -3.5191      1.00000
    347      -3.5108      1.00000
    348      -3.4872      1.00000
    349      -3.4781      1.00000
    350      -3.4324      1.00000
    351      -3.4174      1.00000
    352      -3.3531      1.00000
    353      -3.3429      1.00000
    354      -3.3094      1.00000
    355      -3.2373      1.00000
    356      -3.2128      1.00000
    357      -3.1815      1.00000
    358      -3.1652      1.00000
    359      -3.1441      1.00000
    360      -3.1223      1.00000
    361      -3.0853      1.00000
    362      -3.0723      1.00000
    363      -3.0421      1.00000
    364      -3.0201      1.00000
    365      -3.0102      1.00000
    366      -2.9908      1.00000
    367      -2.9132      1.00000
    368      -2.8833      1.00000
    369      -2.8537      1.00000
    370      -2.8324      1.00000
    371      -2.7541      1.00000
    372      -2.6364      1.00000
    373      -2.6322      1.00000
    374      -2.5885      1.00000
    375      -2.2502      1.00000
    376      -2.2060      1.00000
    377      -2.1944      1.00000
    378      -2.0294      1.00000
    379      -2.0103      1.00000
    380      -1.9879      1.00000
    381       0.4445      1.00000
    382       0.4592      1.00000
    383       0.4879      1.00000
    384       0.4907      1.00000
    385       0.5617      1.00000
    386       1.2651      1.00000
    387       3.6259      0.00000
    388       4.3594      0.00000
    389       4.4496      0.00000
    390       4.6994      0.00000
    391       4.8420      0.00000
    392       5.0288      0.00000
    393       5.0529      0.00000
    394       5.2082      0.00000
    395       5.3436      0.00000
    396       5.4263      0.00000
    397       5.4801      0.00000
    398       5.6164      0.00000
    399       5.7289      0.00000
    400       5.7942      0.00000
    401       5.8906      0.00000
    402       5.9243      0.00000
    403       5.9683      0.00000
    404       6.0171      0.00000
    405       6.0294      0.00000
    406       6.0904      0.00000
    407       6.1695      0.00000
    408       6.2560      0.00000
    409       6.3423      0.00000
    410       6.3935      0.00000
    411       6.5173      0.00000
    412       6.5652      0.00000
    413       6.6169      0.00000
    414       6.6407      0.00000
    415       6.6914      0.00000
    416       6.7677      0.00000
    417       6.7822      0.00000
    418       6.8410      0.00000
    419       6.8820      0.00000
    420       6.9213      0.00000
    421       6.9327      0.00000
    422       6.9559      0.00000
    423       6.9698      0.00000
    424       7.0153      0.00000
    425       7.0582      0.00000
    426       7.0696      0.00000
    427       7.0956      0.00000
    428       7.1289      0.00000
    429       7.1430      0.00000
    430       7.1830      0.00000
    431       7.1982      0.00000
    432       7.2145      0.00000
    433       7.2585      0.00000
    434       7.2736      0.00000
    435       7.3212      0.00000
    436       7.3554      0.00000
    437       7.3659      0.00000
    438       7.3946      0.00000
    439       7.4088      0.00000
    440       7.4444      0.00000
    441       7.4734      0.00000
    442       7.4991      0.00000
    443       7.5097      0.00000
    444       7.5264      0.00000
    445       7.5659      0.00000
    446       7.5999      0.00000
    447       7.6273      0.00000
    448       7.6741      0.00000
    449       7.6981      0.00000
    450       7.7265      0.00000
    451       7.7569      0.00000
    452       7.7592      0.00000
    453       7.8027      0.00000
    454       7.8123      0.00000
    455       7.8715      0.00000
    456       7.8934      0.00000
    457       7.9250      0.00000
    458       7.9567      0.00000
    459       7.9831      0.00000
    460       7.9948      0.00000
    461       8.0342      0.00000
    462       8.0565      0.00000
    463       8.0603      0.00000
    464       8.1022      0.00000
    465       8.1267      0.00000
    466       8.1518      0.00000
    467       8.1683      0.00000
    468       8.2238      0.00000
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    471       8.3147      0.00000
    472       8.3438      0.00000
    473       8.3679      0.00000
    474       8.4155      0.00000
    475       8.4199      0.00000
    476       8.4320      0.00000
    477       8.4729      0.00000
    478       8.5170      0.00000
    479       8.5281      0.00000
    480       8.5789      0.00000
    481       8.6378      0.00000
    482       8.6493      0.00000
    483       8.6906      0.00000
    484       8.7096      0.00000
    485       8.7307      0.00000
    486       8.7729      0.00000
    487       8.7939      0.00000
    488       8.8120      0.00000
    489       8.8627      0.00000
    490       8.8896      0.00000
    491       8.9255      0.00000
    492       8.9467      0.00000
    493       9.0035      0.00000
    494       9.0298      0.00000
    495       9.0535      0.00000
    496       9.0927      0.00000
    497       9.1073      0.00000
    498       9.1621      0.00000
    499       9.1838      0.00000
    500       9.2023      0.00000
    501       9.2271      0.00000
    502       9.2595      0.00000
    503       9.2964      0.00000
    504       9.3232      0.00000
    505       9.3293      0.00000
    506       9.3864      0.00000
    507       9.4199      0.00000
    508       9.4364      0.00000
    509       9.4512      0.00000
    510       9.5192      0.00000
    511       9.5386      0.00000
    512       9.5606      0.00000
    513       9.6068      0.00000
    514       9.6428      0.00000
    515       9.7012      0.00000
    516       9.7239      0.00000
    517       9.8087      0.00000
    518       9.8248      0.00000
    519       9.8322      0.00000
    520       9.8723      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
-79.979  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.030
 15.817   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.196  -6.483  15.939  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.480   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.018   0.002 -72.490  -0.003   0.002 -63.209
  0.023  -0.002   0.001   0.005  -0.003 -72.468   0.005  -0.000
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.030  -0.005  -0.012   0.002 -63.209  -0.000   0.002 -55.166
  0.020  -0.002   0.002   0.005  -0.000 -63.203   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.006  -0.008   5.441  -0.006
  0.015  -0.005   0.026  -0.006   8.910  -0.021  -0.006   5.276
  0.006  -0.005   0.013  -0.008  -0.021   9.053  -0.009  -0.023
  0.005   0.004  -0.007   0.020  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.014   0.046  -0.000   0.012
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.010   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.004  -0.023   0.001  -0.012  -0.030   0.000  -0.010
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002   0.000  -0.001  -0.003  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.002   0.002  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.074  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.020  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.004   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.535   0.005   0.024 -63.252   0.004
  0.048  -0.013   0.017   0.005 -72.451   0.004   0.004 -63.181
  0.024  -0.004   0.005   0.024   0.004 -72.492   0.020   0.004
 -0.008   0.000  -0.002 -63.252   0.004   0.020 -55.211   0.003
  0.043  -0.012   0.007   0.004 -63.181   0.004   0.003 -55.152
  0.021  -0.003   0.004   0.020   0.004 -63.215   0.017   0.003
 -0.000   0.003  -0.011   9.034   0.002   0.013   5.396   0.002
  0.055   0.010  -0.046   0.002   9.083   0.001   0.002   5.431
  0.011  -0.003   0.008   0.013   0.001   9.058   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.005   0.017   0.000
  0.005  -0.001   0.003   0.048  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.015   0.046   0.000   0.013
  0.024  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.003  -0.034   0.002  -0.001  -0.033   0.002
 -0.021   0.016  -0.057  -0.004  -0.058   0.005  -0.002  -0.050
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.013  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.006  -0.008   0.005   0.002   0.015   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.002  -0.001   0.003  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.010   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.015  -0.202  -0.057
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.013   0.005  -0.011  -0.013  -0.005   0.002   0.000   0.000   0.042   0.068  -0.006  -0.002
  0.001  -0.164   0.002   0.013   2.358   0.056  -0.013  -0.403  -0.060   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.022
  0.000   0.010   0.000   0.005   0.056   2.017  -0.005  -0.060  -0.038   0.000   0.001   0.002  -0.000  -0.004  -0.059   0.024
 -0.000   0.027  -0.000  -0.011  -0.013  -0.005   0.038   0.014   0.005  -0.001  -0.000  -0.000  -0.046  -0.075   0.006   0.002
 -0.001   0.175  -0.002  -0.013  -0.403  -0.060   0.014   0.455   0.064  -0.000  -0.011  -0.002   0.008   0.036   0.113   0.024
 -0.000  -0.011  -0.000  -0.005  -0.060  -0.038   0.005   0.064   0.067  -0.000  -0.002  -0.002   0.000   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.000  -0.046   0.008   0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.015   0.000   0.068  -0.033  -0.004  -0.075   0.036   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.006  -0.105  -0.059   0.006   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.057   0.000  -0.002  -0.022   0.024   0.002   0.024  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.024  -0.014   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.862   0.001   0.019   0.318   0.035  -0.020  -0.347  -0.038   0.001   0.010   0.001  -0.030  -0.017  -0.211  -0.045
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.003   0.009   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.318  -0.001  -0.008  -0.113  -0.012   0.009   0.134   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.108   0.017
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.001   0.045
  0.000  -0.020   0.000   0.003   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.347   0.001   0.009   0.134   0.014  -0.010  -0.157  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.117  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.017   0.000   0.044   0.009   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.211   0.002   0.007   0.108   0.001  -0.008  -0.117  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.045   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2424: real time      0.2433
    STRESS:  cpu time      2.5828: real time      2.5901
    FORCOR:  cpu time      0.4476: real time      0.4488
    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  1030.23423  1030.23423  1030.23423
  Ewald      60.59231  -924.77979 -7054.21705  -240.21933  -529.60963 -2430.56901
  Hartree 22991.50853 22074.78059 16802.50951  -241.80339  -497.61916 -2311.90057
  E(xc)   -4579.32441 -4579.75607 -4579.67497     0.47143     0.05187     0.25732
  Local  -38485.94525-36571.53281-25155.33430   472.91145  1026.46923  4745.13303
  n-local   431.21500   434.99114   418.56154    -4.61581    -0.81939    -4.35725
  augment  3758.27624  3755.64414  3753.29093     2.24330    -0.13820    -0.15666
  Kinetic 14793.60840 14780.53902 14784.25289    10.92114     1.69590     1.52660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16505     0.12045    -0.37722    -0.09122     0.03060    -0.06655
  in kB       0.11902     0.08686    -0.27201    -0.06578     0.02207    -0.04799
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.86
      direct lattice vectors                 reciprocal lattice vectors
    13.895062750  0.033955809  0.092002186     0.071871410  0.041422946 -0.000698927
    -6.919518760 12.005629221 -0.010075314    -0.000201300  0.083177990 -0.000296778
     0.101854440  0.047704537 13.301081969    -0.000497279 -0.000223512  0.075186463

  length of vectors
    13.895408818 13.856946792 13.301557488     0.082956908  0.083178763  0.075188440


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.804E+03 0.404E+03 -.106E+04   0.804E+03 -.403E+03 0.107E+04   -.790E+00 -.528E+00 -.875E+01
   0.167E+02 -.167E+03 -.345E+03   -.612E+01 0.168E+03 0.345E+03   -.106E+02 -.945E+00 0.490E+00
   -.120E+03 -.389E+03 0.174E+02   0.125E+03 0.398E+03 -.162E+02   -.484E+01 -.880E+01 -.123E+01
   -.753E+02 0.991E+01 -.389E+03   0.689E+02 -.184E+02 0.393E+03   0.644E+01 0.850E+01 -.405E+01
   -.330E+03 0.299E+02 -.259E+03   0.319E+03 -.300E+02 0.256E+03   0.107E+02 0.183E+00 0.306E+01
   0.259E+03 -.219E+02 0.286E+03   -.268E+03 0.219E+02 -.289E+03   0.924E+01 0.218E-01 0.240E+01
   0.212E+03 -.944E+02 0.351E+03   -.221E+03 0.949E+02 -.352E+03   0.874E+01 -.589E+00 0.129E+01
   0.325E+03 0.239E+03 0.378E+03   -.320E+03 -.228E+03 -.374E+03   -.518E+01 -.101E+02 -.469E+01
   0.491E+02 0.250E+03 0.313E+03   -.449E+02 -.241E+03 -.313E+03   -.425E+01 -.969E+01 -.870E+00
   -.130E+03 -.201E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.594E+01 -.848E+01 -.156E+01
   0.294E+03 0.661E+02 -.260E+03   -.290E+03 -.665E+02 0.262E+03   -.434E+01 0.328E+00 -.279E+01
   -.284E+02 -.391E+03 0.275E+03   0.319E+02 0.387E+03 -.278E+03   -.356E+01 0.403E+01 0.312E+01
   0.273E+03 0.378E+02 -.143E+03   -.272E+03 -.439E+02 0.145E+03   -.132E+01 0.618E+01 -.234E+01
   0.834E+02 -.199E+03 0.158E+03   -.946E+02 0.200E+03 -.162E+03   0.112E+02 -.110E+01 0.402E+01
   -.170E+03 -.239E+03 0.247E+03   0.180E+03 0.234E+03 -.253E+03   -.965E+01 0.427E+01 0.657E+01
   0.153E+03 -.122E+03 0.263E+03   -.162E+03 0.126E+03 -.268E+03   0.953E+01 -.440E+01 0.510E+01
   0.182E+03 -.285E+02 0.305E+03   -.182E+03 0.329E+02 -.308E+03   0.198E+00 -.436E+01 0.267E+01
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 -----------------------------------------------------------------------------------------------
   -.455E+01 0.185E+02 0.341E+01   0.256E-12 0.668E-12 0.167E-11   0.470E+01 -.184E+02 -.362E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98348      5.32804      8.80878         0.020318     -0.014034     -0.004923
     -1.50708     10.49841     10.46129         0.005174      0.053209     -0.017188
      5.38637      6.66493      6.01432         0.030246     -0.017763     -0.054346
      1.72686      5.45245     10.39338         0.070003      0.013317      0.018600
      8.54589      1.56034      6.11293         0.014387      0.047159      0.054132
     -1.42406     10.72558      7.29667        -0.031625      0.011111     -0.016151
      5.38417      6.61137      2.84075         0.041043     -0.042185      0.041065
      1.49552      5.48154      7.26450        -0.015874     -0.005239      0.003756
      8.51787      1.41456      3.00179        -0.011087     -0.023162      0.019369
     -1.44644      2.69219      1.58285        -0.034448     -0.020353      0.002211
     -1.41661      5.42242     10.51209        -0.009062     -0.082817     -0.055510
      3.00612      8.22662      7.15950        -0.024735      0.034611      0.007158
      5.41038      1.54245      6.22329        -0.048918      0.027468      0.055608
     10.87045      0.18891     11.77354         0.002509     -0.012055     -0.026239
     10.02631      4.17366      2.80384        -0.014224     -0.012687      0.008405
     -2.94775      8.12371      7.14040         0.009476     -0.031939     -0.123047
      4.05535      3.92202      2.75262         0.011563      0.039392      0.007177
      5.27588      9.40669      1.66095        -0.019833      0.002918      0.028781
     -3.69254     11.92627      1.52221        -0.023090     -0.016352     -0.009276
      1.48594     10.81002     10.63959        -0.012883      0.000106      0.019120
      8.50661      9.31341     11.82549        -0.021452      0.051454      0.020025
      1.72915      2.76204     11.72351         0.001448     -0.003866     -0.037214
      8.42667      6.72878      6.21563        -0.001355     -0.036225      0.017516
     -1.51697      5.35407      7.28637        -0.037889      0.029304     -0.040674
      8.45654      9.32284      1.62499         0.013468     -0.000184      0.005219
     -3.78170     12.01495     11.67592        -0.002756      0.015517     -0.012529
      5.48238      1.20837      2.99839         0.031712      0.006342      0.011335
      5.38155      9.43886     11.75904         0.031185      0.027796     -0.011066
      3.13495      8.18105     10.38748         0.009104     -0.015007     -0.020922
     10.10447      4.13415      6.06627         0.013268      0.011434      0.037082
     -1.29075      2.63679     11.66415         0.006491     -0.005692      0.007358
      1.57107     10.89995      7.37797        -0.008525      0.002036     -0.034330
     -3.04650      7.96037     10.38303        -0.017671      0.018088     -0.016604
      1.58036      2.53411      1.65978         0.009660     -0.011164      0.026826
     10.85447      0.12031      1.72713        -0.002343      0.030630      0.008857
      8.37863      6.71719      2.94965        -0.073035      0.003339      0.084818
      3.78682      4.08966      5.99329         0.041988      0.025666     -0.004752
     11.66501      1.25835      2.31744        -0.034957     -0.048631     -0.006407
     -2.24685      9.13742     11.03410         0.004021      0.017074      0.032410
      0.22341      5.84104     10.75744        -0.030999      0.033788      0.030317
     -1.97495      6.65795      6.70514         0.040807     -0.078028      0.001021
      1.81246      6.98350      6.88568         0.010979     -0.001315     -0.025357
      7.07130      2.01194      6.46082         0.025985      0.000950      0.036636
      4.89788     10.76406     11.23499         0.002125     -0.004994     -0.028294
      7.01694      9.68068      1.92577         0.023057      0.009451      0.014665
     -4.84735     10.92534     11.52540         0.002885     -0.010784     -0.004937
      8.85785      2.89471      2.58103         0.012879      0.075762     -0.035056
      4.60108      5.27118      6.59827        -0.045151     -0.022384      0.016920
      5.04397      2.52314      2.36380        -0.032209      0.014183     -0.017476
      2.26092      9.22688     11.02439        -0.001004      0.002294      0.011366
      0.16444     10.82012      6.74947         0.045994      0.008780     -0.002502
      9.24128      5.18770      6.69786         0.014350     -0.035927      0.015106
      0.11854      2.57490     11.06050        -0.025272      0.032780     -0.007179
      2.17138      1.17497      2.07178        -0.010079      0.022881      0.073862
      6.98650      6.66015      2.30665         0.017095      0.010411      0.001104
     11.53402      4.06809      2.08707         0.016870      0.012716     -0.006689
     -2.58080     11.70730     10.75381        -0.019330     -0.000172      0.018173
     -1.93619      3.98107     11.31500         0.018512     -0.026961      0.017802
     -2.31858      4.16570      6.58831         0.032776      0.040608      0.014435
      4.46168      7.90737      6.33796         0.018718     -0.008388     -0.018214
      4.87738      0.15807      7.06216        -0.000223     -0.000792      0.002027
      4.58790      8.26842     11.03263        -0.023409     -0.031343     -0.013438
      4.75119      8.01127      2.46820        -0.013483      0.039311     -0.009886
      4.73995      0.02885      2.38191        -0.025164     -0.010423      0.005250
     -4.52876      7.98864      6.60253         0.017483      0.037539      0.022930
      2.37428      4.24493     11.18247        -0.002768     -0.023532      0.036231
      2.43008      3.65796      2.23560        -0.010830      0.032398     -0.022367
      9.29002      0.09748     11.23716         0.025221      0.008756      0.006508
      8.94372      8.16155      2.58769        -0.004218      0.046820     -0.005009
      9.07076      0.29471      7.02314        -0.000918     -0.060238      0.017280
      2.30321      4.36073      6.35265         0.020721     -0.023526     -0.017151
     -4.51277      8.16350     10.74834         0.004661     -0.024944     -0.005944
      9.36620      0.27389      2.18175         0.049378      0.000163     -0.018896
      0.17868      2.64828      2.22099         0.037764      0.004146      0.035679
     -0.14172     10.70900     11.20277         0.004393     -0.006629      0.014136
     -2.53277      6.67585     10.99767         0.001152     -0.012857      0.050258
     -0.05899      5.05774      6.87656        -0.052095      0.002496     -0.007263
      2.44121      9.84132      6.73584        -0.011553     -0.022942     -0.000247
      4.25909      2.81721      6.65071         0.010871     -0.015751      0.005274
      6.82939      9.18536     11.39458         0.002830     -0.006490     -0.005101
      4.42147     10.79060      2.26227        -0.026208      0.042026      0.005065
      2.61326      1.34096     11.21800         0.013875     -0.042848     -0.025206
      9.27891      5.70587      2.30838         0.034813     -0.014737     -0.018425
      6.79544      6.64281      6.72702        -0.043010      0.002517      0.027345
      6.97507      0.98226      2.65179         0.056042      0.022055     -0.024392
     -2.09126      9.49494      6.56753         0.011593      0.016662     -0.007491
      2.67503      6.77545     10.76359        -0.006264      0.004108     -0.002237
      4.72502      5.35676      2.13677        -0.010344     -0.008827     -0.014082
     11.76377      1.55162     11.16175         0.005460      0.011490     -0.027839
     -4.48835     10.41101      1.85961        -0.025161     -0.014490      0.004647
      9.65490      2.72547      6.50722        -0.045281     -0.045076      0.016119
     -1.19691      2.46956     13.17026         0.009559      0.004357      0.001868
     -1.33883     10.40686      8.88216         0.006094     -0.028458      0.020359
     -1.69882      5.18978      8.76648         0.015472      0.003662      0.094409
      3.30003      8.33971      8.90258        -0.007506     -0.005622     -0.012337
      5.28332      1.23915      4.49480         0.015000      0.004560     -0.008864
      5.13984      9.26806     13.24115         0.008868      0.001378     -0.013815
     -3.27574     12.05023     13.11335        -0.035156      0.038955      0.010743
     10.22481      4.24466      4.58264        -0.016015      0.002902     -0.039166
      5.50011      6.39360      4.43113        -0.003795      0.002049     -0.011142
     -2.83863      7.99004      8.89633         0.005795     -0.001705      0.041087
      1.80404      5.15472      8.79425         0.006514     -0.008257     -0.020170
      3.93234      4.03323      4.50245        -0.009587     -0.007424      0.004841
     10.89668      0.10998      0.21867         0.010939     -0.008880      0.033293
      8.62055      8.81317      0.20291        -0.014065      0.004920      0.026767
      8.77026      1.14370      4.57907        -0.030637      0.017274     -0.112569
      1.50588     10.77262      8.86922         0.002462     -0.006419     -0.040115
      1.58691      2.63048      0.14544        -0.003221     -0.057383     -0.007694
      8.35317      6.62158      4.43971         0.003662     -0.005223     -0.122626
 -----------------------------------------------------------------------------------
    total drift:                                0.150209      0.101757     -0.206627


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10998322 eV

  energy  without entropy=    -1006.10998322  energy(sigma->0) =    -1006.10998322
 
 d Force = 0.7601563E-03[ 0.777E-03, 0.743E-03]  d Energy = 0.6804023E-03 0.798E-04
 d Force = 0.3897771E+01[ 0.390E+01, 0.390E+01]  d Ewald  = 0.4456734E+01-0.559E+00


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


    POTLOK:  cpu time      2.3424: real time      2.3517


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


 stress matrix after NEB project (eV)
      0.16505     -0.09103     -0.06655
     -0.09122      0.12045      0.03320
     -0.06637      0.03060     -0.37722
  FORCES: max atom, RMS     0.127478    0.048979
  FORCE total and by dimension    0.511354    0.123047
  Stress total and by dimension    0.459917    0.377218
 Conjugate gradient step on ions:
 trial-energy change:   -0.000680  1 .order   -0.000789   -0.000771   -0.000808
  (g-gl).g = 0.126E-01      g.g   = 0.134E-01  gl.gl    = 0.471E-02
 g(Force)  = 0.134E-01   g(Stress)= 0.757E-04 ortho     =-0.103E-04
 gamma     =   2.66857
 trial     =   0.05748
 opt step  =   0.22990  (harmonic =   0.22990) maximal distance =0.00506895
 next E    = -1006.112683   (d E  =  -0.00338)


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


    WAVPRE:  cpu time      0.0188: real time      0.0190
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43074.13 KBytes
  max/ min on nodes  :       1523.11        914.04

    ORTHCH:  cpu time      0.1650: real time      0.1654
    POTLOK:  cpu time      2.2976: real time      2.3039
    EDDIAG:  cpu time      0.4808: real time      0.4823
     LOOP+:  cpu time    242.1106: real time    242.8267


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.3496: real time      2.3563
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3570: real time      2.3637

 eigenvalue-minimisations  :  2550
 total energy-change (2. order) : 0.8700796E-02  (-0.1184382E+00)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018410 magnetization       0.0178607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61861.55376275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54414058
  PAW double counting   =     84681.25655309   -92114.74067189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.88975864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10128247 eV

  energy without entropy =    -1006.10128247  energy(sigma->0) =    -1006.10128247


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




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


    TRIAL :  cpu time      3.3712: real time      3.3807
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.3726: real time      3.3823

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.1098873E-01  (-0.1098873E-01)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018410 magnetization       0.0178607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61861.55376275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54414058
  PAW double counting   =     84681.25655309   -92114.74067189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.90074738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11227120 eV

  energy without entropy =    -1006.11227120  energy(sigma->0) =    -1006.11227120


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




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


    TRIAL :  cpu time      3.3700: real time      3.3797
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3709: real time      3.3811

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.3241180E-03  (-0.3241183E-03)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018410 magnetization       0.0178607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61861.55376275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54414058
  PAW double counting   =     84681.25655309   -92114.74067189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.90107149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11259532 eV

  energy without entropy =    -1006.11259532  energy(sigma->0) =    -1006.11259532


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      3.3032: real time      3.3126
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3044: real time      3.3141

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.2520782E-04  (-0.2520687E-04)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2018410 magnetization       0.0178607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61861.55376275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54414058
  PAW double counting   =     84681.25655309   -92114.74067189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.90109670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11262053 eV

  energy without entropy =    -1006.11262053  energy(sigma->0) =    -1006.11262053


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0930: real time      3.1019
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      3.2310: real time      3.2403

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.3924375E-05  (-0.3925211E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2014198 magnetization       0.0176332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61861.55376275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54414058
  PAW double counting   =     84681.25655309   -92114.74067189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.90110063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11262445 eV

  energy without entropy =    -1006.11262445  energy(sigma->0) =    -1006.11262445


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4165
    SETDIJ:  cpu time      1.7856: real time      1.7906
    TRIAL :  cpu time      1.7059: real time      1.7108
    CORREC:  cpu time      3.0516: real time      3.0603
    CHARGE:  cpu time      0.1368: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0962: real time      7.1168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1717510E-02  (-0.1163708E-03)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2042371 magnetization       0.0175664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61851.51773709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04188003
  PAW double counting   =     84689.00087583   -92122.76984296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.14829990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11090694 eV

  energy without entropy =    -1006.11090694  energy(sigma->0) =    -1006.11090694


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4212
    SETDIJ:  cpu time      1.8523: real time      1.8574
    TRIAL :  cpu time      1.8861: real time      1.8918
    CORREC:  cpu time      2.6653: real time      2.6726
    CHARGE:  cpu time      0.1480: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      6.9731: real time      6.9931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108873E-03  ( 0.1021362E-01)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2053149 magnetization       0.0175543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61852.21211645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07327685
  PAW double counting   =     84689.30695806   -92123.31958223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.24177122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11101783 eV

  energy without entropy =    -1006.11101783  energy(sigma->0) =    -1006.11101783


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4474
    SETDIJ:  cpu time      1.8437: real time      1.8546
    TRIAL :  cpu time      1.7172: real time      1.7219
    CORREC:  cpu time      3.2893: real time      3.2985
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.4464: real time      7.4729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1613231E-03  (-0.7711939E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2045565 magnetization       0.0176596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61853.00120576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12165704
  PAW double counting   =     84688.13118477   -92122.10162516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.54340719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11117915 eV

  energy without entropy =    -1006.11117915  energy(sigma->0) =    -1006.11117915


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




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


    POTLOK:  cpu time      0.4921: real time      0.4937
    SETDIJ:  cpu time      1.8578: real time      1.8627
    TRIAL :  cpu time      1.9010: real time      1.9066
    CORREC:  cpu time      3.1658: real time      3.1748
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5543: real time      7.5765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6464547E-04  (-0.8499339E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2070878 magnetization       0.0176107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61853.11434977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13992844
  PAW double counting   =     84686.51104801   -92120.21135544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.71873219
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11124380 eV

  energy without entropy =    -1006.11124380  energy(sigma->0) =    -1006.11124380


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4169
    SETDIJ:  cpu time      1.8523: real time      1.8575
    TRIAL :  cpu time      1.7073: real time      1.7125
    CORREC:  cpu time      2.6216: real time      2.6288
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.7367: real time      6.7559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7951414E-04  ( 0.1864055E-03)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2080278 magnetization       0.0176096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61853.64787189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16295769
  PAW double counting   =     84686.84925945   -92120.76414875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.99373696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11132331 eV

  energy without entropy =    -1006.11132331  energy(sigma->0) =    -1006.11132331


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4164: real time      0.4177
    SETDIJ:  cpu time      1.8807: real time      1.8859
    TRIAL :  cpu time      1.7932: real time      1.7983
    CORREC:  cpu time      3.1957: real time      3.2051
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.4369: real time      7.4584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4670076E-04  (-0.6438763E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2067336 magnetization       0.0177033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61853.99867619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18338810
  PAW double counting   =     84686.38306610   -92120.30087493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.66049025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11137001 eV

  energy without entropy =    -1006.11137001  energy(sigma->0) =    -1006.11137001


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4647
    SETDIJ:  cpu time      1.8481: real time      1.8533
    TRIAL :  cpu time      1.7073: real time      1.7123
    CORREC:  cpu time      3.1777: real time      3.1867
    CHARGE:  cpu time      0.1688: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.3668: real time      7.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9562689E-05  (-0.9959738E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2091578 magnetization       0.0176534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61854.24060659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20880176
  PAW double counting   =     84684.56781980   -92118.17296702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.75664467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11137957 eV

  energy without entropy =    -1006.11137957  energy(sigma->0) =    -1006.11137957


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4940: real time      0.4955
    SETDIJ:  cpu time      1.8616: real time      1.8667
    TRIAL :  cpu time      1.8257: real time      1.8306
    CORREC:  cpu time      3.1702: real time      3.1796
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4929: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9076959E-04  (-0.1226404E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2094878 magnetization       0.0176399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61854.75219402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22968370
  PAW double counting   =     84685.03335631   -92118.86692978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.03760370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11147034 eV

  energy without entropy =    -1006.11147034  energy(sigma->0) =    -1006.11147034


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4238
    SETDIJ:  cpu time      1.8461: real time      1.8511
    TRIAL :  cpu time      1.7064: real time      1.7116
    CORREC:  cpu time      3.1591: real time      3.1679
    CHARGE:  cpu time      0.1772: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      7.3126: real time      7.3336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463498E-04  (-0.1200657E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2085163 magnetization       0.0176392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61855.03708625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24452136
  PAW double counting   =     84684.83585203   -92118.68699530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.74999397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11148498 eV

  energy without entropy =    -1006.11148498  energy(sigma->0) =    -1006.11148498


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4222
    SETDIJ:  cpu time      1.8623: real time      1.8675
    TRIAL :  cpu time      1.7573: real time      1.7626
    CORREC:  cpu time      3.1704: real time      3.1793
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.3719: real time      7.3928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220309E-04  (-0.4234035E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2074305 magnetization       0.0175593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61854.96828494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24349774
  PAW double counting   =     84684.51666055   -92118.27412152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.91146616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11149718 eV

  energy without entropy =    -1006.11149718  energy(sigma->0) =    -1006.11149718


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4492
    SETDIJ:  cpu time      1.8558: real time      1.8609
    TRIAL :  cpu time      1.7868: real time      1.7922
    CORREC:  cpu time      3.2671: real time      3.2762
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.5194: real time      7.5409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3974189E-04  (-0.3750603E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2073204 magnetization       0.0174819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61855.76654035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28860872
  PAW double counting   =     84683.39060092   -92117.04599961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.26042375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11153692 eV

  energy without entropy =    -1006.11153692  energy(sigma->0) =    -1006.11153692


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4901: real time      0.4915
    SETDIJ:  cpu time      1.8660: real time      1.8712
    TRIAL :  cpu time      1.8050: real time      1.8105
    CORREC:  cpu time      3.2631: real time      3.2723
    CHARGE:  cpu time      0.1385: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.5636: real time      7.5860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3675987E-04  (-0.1125371E-04)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2065474 magnetization       0.0174490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.43457597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32355215
  PAW double counting   =     84682.81906749   -92116.48037894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.62145557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11157368 eV

  energy without entropy =    -1006.11157368  energy(sigma->0) =    -1006.11157368


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8767: real time      1.8819
    TRIAL :  cpu time      1.7048: real time      1.7101
    CORREC:  cpu time      3.1474: real time      3.1564
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3234: real time      7.3443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218013E-04  (-0.5417622E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2056775 magnetization       0.0174236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.52899853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32943129
  PAW double counting   =     84682.55140197   -92116.16552632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.58011142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11158586 eV

  energy without entropy =    -1006.11158586  energy(sigma->0) =    -1006.11158586


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4193
    SETDIJ:  cpu time      1.8616: real time      1.8668
    TRIAL :  cpu time      1.7716: real time      1.7760
    CORREC:  cpu time      3.2105: real time      3.2198
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.4250: real time      7.4457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5734837E-05  (-0.9815327E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2039395 magnetization       0.0173743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.53366396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33022878
  PAW double counting   =     84682.39230736   -92115.96394942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.61873151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11159160 eV

  energy without entropy =    -1006.11159160  energy(sigma->0) =    -1006.11159160


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4510
    SETDIJ:  cpu time      1.8671: real time      1.8723
    TRIAL :  cpu time      1.7349: real time      1.7399
    CORREC:  cpu time      3.2289: real time      3.2383
    CHARGE:  cpu time      0.1653: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.4472: real time      7.4687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7435432E-05  (-0.9436101E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2023484 magnetization       0.0173446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.59092727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33219805
  PAW double counting   =     84682.26854180   -92115.80505462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.59857415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11159903 eV

  energy without entropy =    -1006.11159903  energy(sigma->0) =    -1006.11159903


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4605
    SETDIJ:  cpu time      1.8430: real time      1.8482
    TRIAL :  cpu time      1.9634: real time      1.9693
    CORREC:  cpu time      3.2277: real time      3.2367
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.6306: real time      7.6547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9469848E-05  (-0.6869418E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.2010500 magnetization       0.0173452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.66142672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33415814
  PAW double counting   =     84682.21993007   -92115.74285407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.54363308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11160850 eV

  energy without entropy =    -1006.11160850  energy(sigma->0) =    -1006.11160850


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4215
    SETDIJ:  cpu time      1.8611: real time      1.8661
    TRIAL :  cpu time      1.7200: real time      1.7243
    CORREC:  cpu time      3.1360: real time      3.1453
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.3107: real time      7.3312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6269707E-05  (-0.6350824E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1988749 magnetization       0.0173640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.64925958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33290964
  PAW double counting   =     84682.14468001   -92115.63873462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.58342738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11161477 eV

  energy without entropy =    -1006.11161477  energy(sigma->0) =    -1006.11161477


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4200
    SETDIJ:  cpu time      1.8518: real time      1.8570
    TRIAL :  cpu time      1.7440: real time      1.7492
    CORREC:  cpu time      3.3235: real time      3.3330
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.4836: real time      7.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1931519E-05  (-0.8649565E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1990321 magnetization       0.0173573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.57113060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32875049
  PAW double counting   =     84681.96765679   -92115.39627113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.72283554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11161284 eV

  energy without entropy =    -1006.11161284  energy(sigma->0) =    -1006.11161284


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4370
    SETDIJ:  cpu time      1.8553: real time      1.8604
    TRIAL :  cpu time      1.7788: real time      1.7839
    CORREC:  cpu time      3.2308: real time      3.2402
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.4511: real time      7.4727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8299292E-05  (-0.1885645E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1991436 magnetization       0.0173508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.59544057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32985795
  PAW double counting   =     84681.98780678   -92115.42856654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.68749591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162114 eV

  energy without entropy =    -1006.11162114  energy(sigma->0) =    -1006.11162114


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




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4684
    SETDIJ:  cpu time      1.8518: real time      1.8569
    TRIAL :  cpu time      1.8530: real time      1.8585
    CORREC:  cpu time      3.1966: real time      3.2059
    CHARGE:  cpu time      0.1888: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time      7.5581: real time      7.5801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1782915E-05  (-0.6513756E-06)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1991983 magnetization       0.0173449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.60884001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33059235
  PAW double counting   =     84681.99149417   -92115.43884079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.66824579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162292 eV

  energy without entropy =    -1006.11162292  energy(sigma->0) =    -1006.11162292


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




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4225
    SETDIJ:  cpu time      1.8562: real time      1.8614
    TRIAL :  cpu time      1.7668: real time      1.7719
    CORREC:  cpu time      3.2355: real time      3.2450
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4180: real time      7.4398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6784394E-06  (-0.2316976E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995068 magnetization       0.0173280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.60592320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33080059
  PAW double counting   =     84681.96907477   -92115.41474041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.67305252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162360 eV

  energy without entropy =    -1006.11162360  energy(sigma->0) =    -1006.11162360


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




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4185
    SETDIJ:  cpu time      1.8609: real time      1.8661
    TRIAL :  cpu time      1.8195: real time      1.8248
    CORREC:  cpu time      3.2098: real time      3.2191
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.4726: real time      7.4941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563036E-05  (-0.2104245E-05)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995789 magnetization       0.0173419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.57857272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33164967
  PAW double counting   =     84681.83080700   -92115.26315166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.71457462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162517 eV

  energy without entropy =    -1006.11162517  energy(sigma->0) =    -1006.11162517


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




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4631
    SETDIJ:  cpu time      1.8599: real time      1.8650
    TRIAL :  cpu time      1.7163: real time      1.7208
    CORREC:  cpu time      3.6036: real time      3.6141
    CHARGE:  cpu time      0.1472: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.7898: real time      7.8120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964378E-05  (-0.6163795E-06)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995859 magnetization       0.0173570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.59198840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33206443
  PAW double counting   =     84681.86354273   -92115.30415708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.69330596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162713 eV

  energy without entropy =    -1006.11162713  energy(sigma->0) =    -1006.11162713


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




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4976: real time      0.4991
    SETDIJ:  cpu time      1.8714: real time      1.8764
    TRIAL :  cpu time      1.9186: real time      1.9244
    CORREC:  cpu time      2.7299: real time      2.7377
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1549: real time      7.1758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6180053E-06  ( 0.9538847E-06)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995489 magnetization       0.0173671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.59214687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33192126
  PAW double counting   =     84681.88940050   -92115.33261494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.69040486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162775 eV

  energy without entropy =    -1006.11162775  energy(sigma->0) =    -1006.11162775


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




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4206
    SETDIJ:  cpu time      1.8723: real time      1.8775
    TRIAL :  cpu time      1.7029: real time      1.7078
    CORREC:  cpu time      2.6492: real time      2.6565
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.7812: real time      6.8008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3111636E-06  ( 0.8201570E-07)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995340 magnetization       0.0173717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.58338843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33144885
  PAW double counting   =     84681.90397764   -92115.34532243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.70056086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162806 eV

  energy without entropy =    -1006.11162806  energy(sigma->0) =    -1006.11162806


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




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4133: real time      0.4145
    SETDIJ:  cpu time      1.8432: real time      1.8481
    TRIAL :  cpu time      1.8208: real time      1.8263
    CORREC:  cpu time      2.7026: real time      2.7101
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.9180: real time      6.9377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894805E-06  ( 0.4367888E-07)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995244 magnetization       0.0173761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.57910425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33119656
  PAW double counting   =     84681.91649541   -92115.35743320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.70499992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162825 eV

  energy without entropy =    -1006.11162825  energy(sigma->0) =    -1006.11162825


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




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4182
    SETDIJ:  cpu time      1.8679: real time      1.8733
    TRIAL :  cpu time      1.8632: real time      1.8691
    CORREC:  cpu time      2.7668: real time      2.7744
    CHARGE:  cpu time      0.1459: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.0618: real time      7.0827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1821318E-06  ( 0.3644941E-07)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995140 magnetization       0.0173804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.57586540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33098960
  PAW double counting   =     84681.92931568   -92115.37025863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.70802683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162843 eV

  energy without entropy =    -1006.11162843  energy(sigma->0) =    -1006.11162843


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




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4868: real time      0.4882
    SETDIJ:  cpu time      1.9040: real time      1.9093
    TRIAL :  cpu time      1.8551: real time      1.8605
    CORREC:  cpu time      2.7416: real time      2.7493
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.1307: real time      7.1511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863664E-06  ( 0.4899929E-07)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1995043 magnetization       0.0173848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.57252156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33078316
  PAW double counting   =     84681.94128336   -92115.38207899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.71131174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162862 eV

  energy without entropy =    -1006.11162862  energy(sigma->0) =    -1006.11162862


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




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4406
    SETDIJ:  cpu time      1.8547: real time      1.8599
    TRIAL :  cpu time      1.7031: real time      1.7080
    CORREC:  cpu time      2.6374: real time      2.6447
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7726: real time      6.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633161E-06  ( 0.2230653E-06)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994945 magnetization       0.0173892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.56937910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33058870
  PAW double counting   =     84681.95288914   -92115.39354975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.71439493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162878 eV

  energy without entropy =    -1006.11162878  energy(sigma->0) =    -1006.11162878


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




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4184
    SETDIJ:  cpu time      1.8659: real time      1.8711
    TRIAL :  cpu time      1.7070: real time      1.7125
    CORREC:  cpu time      3.1553: real time      3.1644
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.2885: real time      7.3100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171138E-06  (-0.5014039E-07)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994852 magnetization       0.0173936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.56628660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33040018
  PAW double counting   =     84681.96399424   -92115.40446453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.71748934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162890 eV

  energy without entropy =    -1006.11162890  energy(sigma->0) =    -1006.11162890


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




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4416
    SETDIJ:  cpu time      1.8699: real time      1.8751
    TRIAL :  cpu time      1.8198: real time      1.8268
    CORREC:  cpu time      3.1505: real time      3.1595
    EDDIAG:  cpu time      0.4736: real time      0.4749
    CHARGE:  cpu time      0.1355: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.8909: real time      7.9151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4970934E-07  (-0.2164628E-07)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994812 magnetization       0.0173955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.45317946
  Ewald energy   TEWEN  =     -7931.44780391
  -Hartree energ DENC   =    -61856.56341583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33022597
  PAW double counting   =     84681.97440268   -92115.41467625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.72038267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11162895 eV

  energy without entropy =    -1006.11162895  energy(sigma->0) =    -1006.11162895


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


  average scaling for gradient   0.4409


 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 -85.5665       2 -52.8067       3 -52.3067       4 -52.4850       5 -53.3343
       6 -52.1750       7 -52.3327       8 -53.3196       9 -53.0875      10-104.4766
      11-105.3374      12-105.2465      13-105.2137      14-104.6640      15-104.7504
      16-104.4694      17-105.2711      18-105.5161      19-105.8285      20-104.5695
      21-106.0473      22-105.0368      23-104.5780      24 -85.6611      25 -85.5752
      26 -85.1229      27 -85.0463      28 -85.3393      29 -85.3941      30 -85.6288
      31 -84.2430      32 -85.1312      33 -84.9280      34 -84.4369      35 -84.7712
      36 -85.3940      37 -85.3796      38-124.7683      39-125.7579      40-123.9768
      41-125.3184      42-124.3440      43-124.3699      44-125.1672      45-125.5643
      46-125.4241      47-124.1180      48-126.0965      49-125.1510      50-125.1476
      51-125.6184      52-125.3534      53-124.5621      54-124.9052      55-125.8587
      56-122.4536      57-125.7788      58-124.5953      59-126.7994      60-123.8414
      61-123.7182      62-126.5325      63-123.9227      64-125.1677      65-122.4399
      66-123.7507      67-124.7004      68-122.4525      69-126.7017      70-125.8936
      71-126.0578      72-125.2117      73-125.6165      74-124.5693      75-123.8632
      76-125.0269      77-126.2606      78-125.1006      79-125.2685      80-125.4979
      81-124.9759      82-125.0683      83-125.1925      84-123.7147      85-125.8453
      86-123.5616      87-125.8220      88-123.8824      89-124.4675      90-125.6025
      91-126.2458      92-124.5386      93-124.8138      94-125.5189      95-125.3208
      96-125.1367      97-125.4404      98-125.3364      99-125.4158     100-124.7233
     101-124.9943     102-125.0686     103-125.3984     104-124.9091     105-125.6456
     106-125.2649     107-125.0954     108-124.7884     109-125.2936
 
 
 
 E-fermi :   1.6182     XC(G=0):  -6.9018     alpha+bet : -6.3307

 Fermi energy:         1.6182483630

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2803      1.00000
      2    -139.2642      1.00000
      3    -139.0316      1.00000
      4    -138.7420      1.00000
      5    -138.4268      1.00000
      6    -138.2679      1.00000
      7    -138.2407      1.00000
      8    -138.1075      1.00000
      9    -112.8540      1.00000
     10    -106.8713      1.00000
     11    -106.6530      1.00000
     12    -106.3417      1.00000
     13    -106.1615      1.00000
     14    -106.0934      1.00000
     15    -106.0704      1.00000
     16    -106.0370      1.00000
     17    -105.8603      1.00000
     18    -105.5754      1.00000
     19    -105.4869      1.00000
     20    -105.3994      1.00000
     21    -105.3908      1.00000
     22    -105.3000      1.00000
     23    -105.2934      1.00000
     24     -93.5268      1.00000
     25     -93.5166      1.00000
     26     -93.5075      1.00000
     27     -93.4868      1.00000
     28     -93.4557      1.00000
     29     -93.4426      1.00000
     30     -93.2763      1.00000
     31     -93.2600      1.00000
     32     -93.2108      1.00000
     33     -92.9936      1.00000
     34     -92.9685      1.00000
     35     -92.9091      1.00000
     36     -92.6887      1.00000
     37     -92.6485      1.00000
     38     -92.5923      1.00000
     39     -92.5375      1.00000
     40     -92.5199      1.00000
     41     -92.4755      1.00000
     42     -92.4489      1.00000
     43     -92.4284      1.00000
     44     -92.3977      1.00000
     45     -92.3761      1.00000
     46     -92.3300      1.00000
     47     -92.2610      1.00000
     48     -68.7908      1.00000
     49     -68.7526      1.00000
     50     -68.7314      1.00000
     51     -66.6140      1.00000
     52     -66.5985      1.00000
     53     -66.5891      1.00000
     54     -66.3992      1.00000
     55     -66.3778      1.00000
     56     -66.3682      1.00000
     57     -66.0992      1.00000
     58     -66.0738      1.00000
     59     -66.0364      1.00000
     60     -65.9261      1.00000
     61     -65.8846      1.00000
     62     -65.8597      1.00000
     63     -65.8591      1.00000
     64     -65.8366      1.00000
     65     -65.8263      1.00000
     66     -65.7997      1.00000
     67     -65.7905      1.00000
     68     -65.7816      1.00000
     69     -65.7707      1.00000
     70     -65.7701      1.00000
     71     -65.7276      1.00000
     72     -65.6166      1.00000
     73     -65.5970      1.00000
     74     -65.5529      1.00000
     75     -65.3491      1.00000
     76     -65.3176      1.00000
     77     -65.2561      1.00000
     78     -65.2403      1.00000
     79     -65.2301      1.00000
     80     -65.1815      1.00000
     81     -65.1726      1.00000
     82     -65.1578      1.00000
     83     -65.1432      1.00000
     84     -65.1253      1.00000
     85     -65.0778      1.00000
     86     -65.0594      1.00000
     87     -65.0591      1.00000
     88     -65.0577      1.00000
     89     -65.0478      1.00000
     90     -65.0223      1.00000
     91     -64.9752      1.00000
     92     -64.9610      1.00000
     93     -25.4788      1.00000
     94     -25.3758      1.00000
     95     -25.2017      1.00000
     96     -24.8014      1.00000
     97     -24.5741      1.00000
     98     -24.5354      1.00000
     99     -24.4282      1.00000
    100     -24.3963      1.00000
    101     -24.2973      1.00000
    102     -24.1921      1.00000
    103     -24.1523      1.00000
    104     -24.0506      1.00000
    105     -23.8021      1.00000
    106     -23.5765      1.00000
    107     -23.2759      1.00000
    108     -22.9325      1.00000
    109     -22.9181      1.00000
    110     -22.7715      1.00000
    111     -22.7506      1.00000
    112     -22.6626      1.00000
    113     -22.6234      1.00000
    114     -22.5656      1.00000
    115     -22.4824      1.00000
    116     -22.4220      1.00000
    117     -22.4063      1.00000
    118     -22.3808      1.00000
    119     -22.3095      1.00000
    120     -22.2409      1.00000
    121     -22.1773      1.00000
    122     -22.1293      1.00000
    123     -22.1102      1.00000
    124     -22.0828      1.00000
    125     -22.0660      1.00000
    126     -22.0280      1.00000
    127     -22.0202      1.00000
    128     -21.9565      1.00000
    129     -21.9233      1.00000
    130     -21.9024      1.00000
    131     -21.8917      1.00000
    132     -21.8656      1.00000
    133     -21.8268      1.00000
    134     -21.8092      1.00000
    135     -21.7815      1.00000
    136     -21.7531      1.00000
    137     -21.7118      1.00000
    138     -21.7044      1.00000
    139     -21.6623      1.00000
    140     -21.5923      1.00000
    141     -21.5538      1.00000
    142     -21.5302      1.00000
    143     -21.4786      1.00000
    144     -21.3728      1.00000
    145     -21.3460      1.00000
    146     -21.2717      1.00000
    147     -21.1661      1.00000
    148     -21.1103      1.00000
    149     -21.0456      1.00000
    150     -20.7794      1.00000
    151     -20.7589      1.00000
    152     -20.6575      1.00000
    153     -20.5077      1.00000
    154     -20.4851      1.00000
    155     -20.4388      1.00000
    156     -20.3490      1.00000
    157     -20.2489      1.00000
    158     -20.1779      1.00000
    159     -20.0684      1.00000
    160     -20.0147      1.00000
    161     -19.9116      1.00000
    162     -18.5378      1.00000
    163     -18.5314      1.00000
    164     -18.5093      1.00000
    165     -13.8859      1.00000
    166     -13.4983      1.00000
    167     -13.3945      1.00000
    168     -12.7127      1.00000
    169     -12.6065      1.00000
    170     -12.3829      1.00000
    171     -12.3086      1.00000
    172     -11.7235      1.00000
    173     -11.6426      1.00000
    174     -11.5409      1.00000
    175     -11.4729      1.00000
    176     -11.3068      1.00000
    177     -11.1675      1.00000
    178     -10.9653      1.00000
    179     -10.7605      1.00000
    180     -10.6363      1.00000
    181     -10.4802      1.00000
    182     -10.4252      1.00000
    183     -10.1688      1.00000
    184     -10.1580      1.00000
    185     -10.0714      1.00000
    186     -10.0275      1.00000
    187      -9.9314      1.00000
    188      -9.8598      1.00000
    189      -9.7976      1.00000
    190      -9.7615      1.00000
    191      -9.6780      1.00000
    192      -9.6426      1.00000
    193      -9.5769      1.00000
    194      -9.4670      1.00000
    195      -9.4500      1.00000
    196      -9.3851      1.00000
    197      -9.3143      1.00000
    198      -9.2117      1.00000
    199      -9.1870      1.00000
    200      -9.1482      1.00000
    201      -9.0729      1.00000
    202      -9.0137      1.00000
    203      -8.9749      1.00000
    204      -8.9532      1.00000
    205      -8.8654      1.00000
    206      -8.7812      1.00000
    207      -8.7457      1.00000
    208      -8.7309      1.00000
    209      -8.6212      1.00000
    210      -8.5964      1.00000
    211      -8.5714      1.00000
    212      -8.5212      1.00000
    213      -8.4897      1.00000
    214      -8.4498      1.00000
    215      -8.3783      1.00000
    216      -8.3268      1.00000
    217      -8.2416      1.00000
    218      -8.1203      1.00000
    219      -7.9153      1.00000
    220      -7.7781      1.00000
    221      -7.7608      1.00000
    222      -7.6299      1.00000
    223      -7.6038      1.00000
    224      -7.4179      1.00000
    225      -7.3654      1.00000
    226      -7.3211      1.00000
    227      -7.2650      1.00000
    228      -7.1849      1.00000
    229      -7.0274      1.00000
    230      -6.9753      1.00000
    231      -6.9516      1.00000
    232      -6.8462      1.00000
    233      -6.8208      1.00000
    234      -6.7654      1.00000
    235      -6.7537      1.00000
    236      -6.7098      1.00000
    237      -6.6421      1.00000
    238      -6.6190      1.00000
    239      -6.5560      1.00000
    240      -6.5342      1.00000
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    245      -6.4235      1.00000
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    248      -6.3130      1.00000
    249      -6.2939      1.00000
    250      -6.2793      1.00000
    251      -6.2519      1.00000
    252      -6.2322      1.00000
    253      -6.2104      1.00000
    254      -6.1736      1.00000
    255      -6.1367      1.00000
    256      -6.1286      1.00000
    257      -6.0794      1.00000
    258      -6.0219      1.00000
    259      -5.9828      1.00000
    260      -5.9633      1.00000
    261      -5.9185      1.00000
    262      -5.8408      1.00000
    263      -5.7747      1.00000
    264      -5.7508      1.00000
    265      -5.7282      1.00000
    266      -5.6999      1.00000
    267      -5.6959      1.00000
    268      -5.6220      1.00000
    269      -5.5839      1.00000
    270      -5.5381      1.00000
    271      -5.4983      1.00000
    272      -5.4574      1.00000
    273      -5.4090      1.00000
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    275      -5.3550      1.00000
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    278      -5.2212      1.00000
    279      -5.2109      1.00000
    280      -5.1722      1.00000
    281      -5.1537      1.00000
    282      -5.1388      1.00000
    283      -5.1082      1.00000
    284      -5.0526      1.00000
    285      -5.0335      1.00000
    286      -5.0026      1.00000
    287      -4.9751      1.00000
    288      -4.9269      1.00000
    289      -4.9099      1.00000
    290      -4.8932      1.00000
    291      -4.8638      1.00000
    292      -4.8589      1.00000
    293      -4.8345      1.00000
    294      -4.8049      1.00000
    295      -4.7834      1.00000
    296      -4.7557      1.00000
    297      -4.6962      1.00000
    298      -4.6737      1.00000
    299      -4.6623      1.00000
    300      -4.6491      1.00000
    301      -4.6143      1.00000
    302      -4.5963      1.00000
    303      -4.5540      1.00000
    304      -4.5315      1.00000
    305      -4.5038      1.00000
    306      -4.4919      1.00000
    307      -4.4758      1.00000
    308      -4.4482      1.00000
    309      -4.4197      1.00000
    310      -4.3961      1.00000
    311      -4.3726      1.00000
    312      -4.3665      1.00000
    313      -4.3495      1.00000
    314      -4.3347      1.00000
    315      -4.2853      1.00000
    316      -4.2532      1.00000
    317      -4.2210      1.00000
    318      -4.1974      1.00000
    319      -4.1670      1.00000
    320      -4.1052      1.00000
    321      -4.0832      1.00000
    322      -4.0633      1.00000
    323      -4.0554      1.00000
    324      -4.0397      1.00000
    325      -4.0323      1.00000
    326      -4.0017      1.00000
    327      -3.9799      1.00000
    328      -3.9668      1.00000
    329      -3.9371      1.00000
    330      -3.9086      1.00000
    331      -3.9048      1.00000
    332      -3.8782      1.00000
    333      -3.8620      1.00000
    334      -3.8498      1.00000
    335      -3.8302      1.00000
    336      -3.8110      1.00000
    337      -3.7794      1.00000
    338      -3.7488      1.00000
    339      -3.7248      1.00000
    340      -3.6866      1.00000
    341      -3.6631      1.00000
    342      -3.6299      1.00000
    343      -3.6208      1.00000
    344      -3.6037      1.00000
    345      -3.5557      1.00000
    346      -3.5158      1.00000
    347      -3.5076      1.00000
    348      -3.4830      1.00000
    349      -3.4744      1.00000
    350      -3.4298      1.00000
    351      -3.4148      1.00000
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    358      -3.1606      1.00000
    359      -3.1401      1.00000
    360      -3.1172      1.00000
    361      -3.0829      1.00000
    362      -3.0687      1.00000
    363      -3.0400      1.00000
    364      -3.0186      1.00000
    365      -3.0037      1.00000
    366      -2.9840      1.00000
    367      -2.9094      1.00000
    368      -2.8807      1.00000
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    371      -2.7516      1.00000
    372      -2.6317      1.00000
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    377      -2.1965      1.00000
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    384       0.6785      1.00000
    385       0.8366      1.00000
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    389       4.4973      0.00000
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    392       5.0405      0.00000
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    418       6.8644      0.00000
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    520       9.8833      0.00000
 Fermi energy:         1.6182483630

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2803      1.00000
      2    -139.2642      1.00000
      3    -139.0316      1.00000
      4    -138.7420      1.00000
      5    -138.4265      1.00000
      6    -138.2677      1.00000
      7    -138.2418      1.00000
      8    -138.1075      1.00000
      9    -112.8664      1.00000
     10    -106.8713      1.00000
     11    -106.6530      1.00000
     12    -106.3417      1.00000
     13    -106.1615      1.00000
     14    -106.0935      1.00000
     15    -106.0704      1.00000
     16    -106.0371      1.00000
     17    -105.8604      1.00000
     18    -105.5754      1.00000
     19    -105.4869      1.00000
     20    -105.3995      1.00000
     21    -105.3908      1.00000
     22    -105.3000      1.00000
     23    -105.2934      1.00000
     24     -93.5269      1.00000
     25     -93.5167      1.00000
     26     -93.5075      1.00000
     27     -93.4868      1.00000
     28     -93.4557      1.00000
     29     -93.4426      1.00000
     30     -93.2763      1.00000
     31     -93.2600      1.00000
     32     -93.2108      1.00000
     33     -92.9936      1.00000
     34     -92.9685      1.00000
     35     -92.9091      1.00000
     36     -92.6886      1.00000
     37     -92.6484      1.00000
     38     -92.5923      1.00000
     39     -92.5376      1.00000
     40     -92.5195      1.00000
     41     -92.4758      1.00000
     42     -92.4481      1.00000
     43     -92.4284      1.00000
     44     -92.3977      1.00000
     45     -92.3761      1.00000
     46     -92.3300      1.00000
     47     -92.2610      1.00000
     48     -68.8206      1.00000
     49     -68.7930      1.00000
     50     -68.7504      1.00000
     51     -66.6140      1.00000
     52     -66.5985      1.00000
     53     -66.5891      1.00000
     54     -66.3992      1.00000
     55     -66.3778      1.00000
     56     -66.3682      1.00000
     57     -66.0992      1.00000
     58     -66.0738      1.00000
     59     -66.0364      1.00000
     60     -65.9262      1.00000
     61     -65.8846      1.00000
     62     -65.8598      1.00000
     63     -65.8592      1.00000
     64     -65.8366      1.00000
     65     -65.8264      1.00000
     66     -65.7997      1.00000
     67     -65.7905      1.00000
     68     -65.7817      1.00000
     69     -65.7707      1.00000
     70     -65.7702      1.00000
     71     -65.7276      1.00000
     72     -65.6167      1.00000
     73     -65.5971      1.00000
     74     -65.5531      1.00000
     75     -65.3492      1.00000
     76     -65.3176      1.00000
     77     -65.2561      1.00000
     78     -65.2403      1.00000
     79     -65.2301      1.00000
     80     -65.1816      1.00000
     81     -65.1726      1.00000
     82     -65.1579      1.00000
     83     -65.1434      1.00000
     84     -65.1253      1.00000
     85     -65.0778      1.00000
     86     -65.0594      1.00000
     87     -65.0591      1.00000
     88     -65.0579      1.00000
     89     -65.0478      1.00000
     90     -65.0223      1.00000
     91     -64.9752      1.00000
     92     -64.9610      1.00000
     93     -25.4789      1.00000
     94     -25.3759      1.00000
     95     -25.2047      1.00000
     96     -24.8176      1.00000
     97     -24.5742      1.00000
     98     -24.5354      1.00000
     99     -24.4283      1.00000
    100     -24.3971      1.00000
    101     -24.2974      1.00000
    102     -24.1924      1.00000
    103     -24.1525      1.00000
    104     -24.0542      1.00000
    105     -23.8022      1.00000
    106     -23.5765      1.00000
    107     -23.2783      1.00000
    108     -22.9398      1.00000
    109     -22.9208      1.00000
    110     -22.7758      1.00000
    111     -22.7592      1.00000
    112     -22.6631      1.00000
    113     -22.6297      1.00000
    114     -22.5737      1.00000
    115     -22.4826      1.00000
    116     -22.4270      1.00000
    117     -22.4073      1.00000
    118     -22.3866      1.00000
    119     -22.3098      1.00000
    120     -22.2410      1.00000
    121     -22.1782      1.00000
    122     -22.1297      1.00000
    123     -22.1102      1.00000
    124     -22.0831      1.00000
    125     -22.0663      1.00000
    126     -22.0307      1.00000
    127     -22.0217      1.00000
    128     -21.9594      1.00000
    129     -21.9255      1.00000
    130     -21.9030      1.00000
    131     -21.8921      1.00000
    132     -21.8660      1.00000
    133     -21.8306      1.00000
    134     -21.8138      1.00000
    135     -21.7825      1.00000
    136     -21.7532      1.00000
    137     -21.7130      1.00000
    138     -21.7050      1.00000
    139     -21.6625      1.00000
    140     -21.5973      1.00000
    141     -21.5543      1.00000
    142     -21.5303      1.00000
    143     -21.4786      1.00000
    144     -21.3728      1.00000
    145     -21.3463      1.00000
    146     -21.2718      1.00000
    147     -21.1661      1.00000
    148     -21.1105      1.00000
    149     -21.0457      1.00000
    150     -20.7818      1.00000
    151     -20.7597      1.00000
    152     -20.6605      1.00000
    153     -20.5077      1.00000
    154     -20.4897      1.00000
    155     -20.4389      1.00000
    156     -20.3541      1.00000
    157     -20.2490      1.00000
    158     -20.1780      1.00000
    159     -20.0732      1.00000
    160     -20.0242      1.00000
    161     -19.9117      1.00000
    162     -18.5378      1.00000
    163     -18.5314      1.00000
    164     -18.5094      1.00000
    165     -13.8864      1.00000
    166     -13.4996      1.00000
    167     -13.3966      1.00000
    168     -12.7162      1.00000
    169     -12.6097      1.00000
    170     -12.3831      1.00000
    171     -12.3107      1.00000
    172     -11.7260      1.00000
    173     -11.6459      1.00000
    174     -11.5422      1.00000
    175     -11.4732      1.00000
    176     -11.3089      1.00000
    177     -11.1678      1.00000
    178     -10.9709      1.00000
    179     -10.7613      1.00000
    180     -10.6389      1.00000
    181     -10.4829      1.00000
    182     -10.4265      1.00000
    183     -10.1735      1.00000
    184     -10.1613      1.00000
    185     -10.0719      1.00000
    186     -10.0283      1.00000
    187      -9.9319      1.00000
    188      -9.8609      1.00000
    189      -9.7983      1.00000
    190      -9.7642      1.00000
    191      -9.6798      1.00000
    192      -9.6448      1.00000
    193      -9.5791      1.00000
    194      -9.4690      1.00000
    195      -9.4515      1.00000
    196      -9.3859      1.00000
    197      -9.3172      1.00000
    198      -9.2168      1.00000
    199      -9.1893      1.00000
    200      -9.1488      1.00000
    201      -9.0736      1.00000
    202      -9.0149      1.00000
    203      -8.9759      1.00000
    204      -8.9540      1.00000
    205      -8.8665      1.00000
    206      -8.7835      1.00000
    207      -8.7471      1.00000
    208      -8.7357      1.00000
    209      -8.6216      1.00000
    210      -8.5974      1.00000
    211      -8.5722      1.00000
    212      -8.5216      1.00000
    213      -8.4906      1.00000
    214      -8.4500      1.00000
    215      -8.3791      1.00000
    216      -8.3273      1.00000
    217      -8.2421      1.00000
    218      -8.1204      1.00000
    219      -7.9155      1.00000
    220      -7.7794      1.00000
    221      -7.7613      1.00000
    222      -7.6310      1.00000
    223      -7.6060      1.00000
    224      -7.4186      1.00000
    225      -7.3682      1.00000
    226      -7.3241      1.00000
    227      -7.2677      1.00000
    228      -7.1858      1.00000
    229      -7.0470      1.00000
    230      -6.9785      1.00000
    231      -6.9530      1.00000
    232      -6.8594      1.00000
    233      -6.8226      1.00000
    234      -6.7905      1.00000
    235      -6.7659      1.00000
    236      -6.7163      1.00000
    237      -6.6448      1.00000
    238      -6.6225      1.00000
    239      -6.5603      1.00000
    240      -6.5359      1.00000
    241      -6.5192      1.00000
    242      -6.5037      1.00000
    243      -6.4572      1.00000
    244      -6.4377      1.00000
    245      -6.4261      1.00000
    246      -6.3672      1.00000
    247      -6.3319      1.00000
    248      -6.3149      1.00000
    249      -6.2962      1.00000
    250      -6.2800      1.00000
    251      -6.2547      1.00000
    252      -6.2327      1.00000
    253      -6.2122      1.00000
    254      -6.1758      1.00000
    255      -6.1392      1.00000
    256      -6.1290      1.00000
    257      -6.0820      1.00000
    258      -6.0249      1.00000
    259      -5.9854      1.00000
    260      -5.9649      1.00000
    261      -5.9189      1.00000
    262      -5.8414      1.00000
    263      -5.7775      1.00000
    264      -5.7522      1.00000
    265      -5.7292      1.00000
    266      -5.7024      1.00000
    267      -5.6966      1.00000
    268      -5.6223      1.00000
    269      -5.5867      1.00000
    270      -5.5383      1.00000
    271      -5.4999      1.00000
    272      -5.4577      1.00000
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    275      -5.3594      1.00000
    276      -5.3111      1.00000
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    280      -5.1729      1.00000
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    289      -4.9110      1.00000
    290      -4.8950      1.00000
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    293      -4.8351      1.00000
    294      -4.8059      1.00000
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    300      -4.6559      1.00000
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    327      -3.9823      1.00000
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    423       6.9714      0.00000
    424       7.0165      0.00000
    425       7.0588      0.00000
    426       7.0708      0.00000
    427       7.0968      0.00000
    428       7.1303      0.00000
    429       7.1438      0.00000
    430       7.1846      0.00000
    431       7.1993      0.00000
    432       7.2158      0.00000
    433       7.2597      0.00000
    434       7.2737      0.00000
    435       7.3221      0.00000
    436       7.3560      0.00000
    437       7.3669      0.00000
    438       7.3968      0.00000
    439       7.4098      0.00000
    440       7.4454      0.00000
    441       7.4746      0.00000
    442       7.5011      0.00000
    443       7.5110      0.00000
    444       7.5278      0.00000
    445       7.5670      0.00000
    446       7.6011      0.00000
    447       7.6290      0.00000
    448       7.6758      0.00000
    449       7.7002      0.00000
    450       7.7277      0.00000
    451       7.7579      0.00000
    452       7.7606      0.00000
    453       7.8036      0.00000
    454       7.8143      0.00000
    455       7.8726      0.00000
    456       7.8952      0.00000
    457       7.9268      0.00000
    458       7.9578      0.00000
    459       7.9849      0.00000
    460       7.9967      0.00000
    461       8.0366      0.00000
    462       8.0572      0.00000
    463       8.0617      0.00000
    464       8.1033      0.00000
    465       8.1284      0.00000
    466       8.1530      0.00000
    467       8.1701      0.00000
    468       8.2246      0.00000
    469       8.2322      0.00000
    470       8.2586      0.00000
    471       8.3162      0.00000
    472       8.3447      0.00000
    473       8.3692      0.00000
    474       8.4164      0.00000
    475       8.4211      0.00000
    476       8.4338      0.00000
    477       8.4748      0.00000
    478       8.5177      0.00000
    479       8.5298      0.00000
    480       8.5796      0.00000
    481       8.6398      0.00000
    482       8.6509      0.00000
    483       8.6911      0.00000
    484       8.7116      0.00000
    485       8.7328      0.00000
    486       8.7743      0.00000
    487       8.7952      0.00000
    488       8.8134      0.00000
    489       8.8642      0.00000
    490       8.8911      0.00000
    491       8.9265      0.00000
    492       8.9476      0.00000
    493       9.0047      0.00000
    494       9.0308      0.00000
    495       9.0551      0.00000
    496       9.0935      0.00000
    497       9.1090      0.00000
    498       9.1633      0.00000
    499       9.1852      0.00000
    500       9.2045      0.00000
    501       9.2285      0.00000
    502       9.2611      0.00000
    503       9.2980      0.00000
    504       9.3246      0.00000
    505       9.3310      0.00000
    506       9.3884      0.00000
    507       9.4210      0.00000
    508       9.4372      0.00000
    509       9.4524      0.00000
    510       9.5196      0.00000
    511       9.5397      0.00000
    512       9.5618      0.00000
    513       9.6081      0.00000
    514       9.6450      0.00000
    515       9.7020      0.00000
    516       9.7250      0.00000
    517       9.8102      0.00000
    518       9.8258      0.00000
    519       9.8345      0.00000
    520       9.8736      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
-79.979  15.817 -16.196  -0.010   0.036   0.023  -0.009   0.030
 15.817   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.196  -6.483  15.938  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.481   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.018   0.002 -72.491  -0.003   0.002 -63.210
  0.023  -0.002   0.001   0.005  -0.003 -72.468   0.005  -0.000
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.030  -0.005  -0.012   0.002 -63.210  -0.000   0.002 -55.167
  0.019  -0.001   0.002   0.005  -0.000 -63.204   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.005  -0.008   5.441  -0.006
  0.015  -0.005   0.026  -0.005   8.910  -0.021  -0.006   5.275
  0.006  -0.005   0.013  -0.008  -0.021   9.053  -0.009  -0.023
  0.005   0.004  -0.007   0.019  -0.001  -0.004   0.018  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.013   0.046  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.019  -0.083  -0.001  -0.030   0.007  -0.001  -0.027
  0.018  -0.005  -0.023   0.001  -0.011  -0.030   0.000  -0.009
 -0.001  -0.001  -0.004  -0.004  -0.000  -0.012  -0.003   0.000
 -0.010  -0.005   0.002  -0.000  -0.001  -0.002  -0.002  -0.001
 -0.008  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.130  -0.056   0.031   0.001  -0.008   0.001   0.001  -0.010
 -0.033  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.002   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.000   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.007  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.075  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.021  -0.025  -0.002  -0.022
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.007  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.175  -0.010   0.048   0.024  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.536   0.005   0.024 -63.253   0.004
  0.048  -0.013   0.017   0.005 -72.451   0.004   0.004 -63.182
  0.024  -0.003   0.005   0.024   0.004 -72.492   0.020   0.004
 -0.008   0.000  -0.002 -63.253   0.004   0.020 -55.211   0.003
  0.043  -0.012   0.007   0.004 -63.182   0.004   0.003 -55.152
  0.021  -0.003   0.004   0.020   0.004 -63.216   0.017   0.003
 -0.000   0.003  -0.011   9.033   0.002   0.013   5.396   0.002
  0.055   0.010  -0.046   0.002   9.083   0.001   0.002   5.431
  0.011  -0.003   0.008   0.013   0.001   9.058   0.011  -0.001
  0.026  -0.006   0.010   0.019   0.001  -0.005   0.017   0.000
  0.005  -0.001   0.003   0.048  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.047   0.003   0.052  -0.012   0.002   0.042
  0.005   0.000   0.009   0.001   0.015   0.046   0.000   0.013
  0.024  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.002  -0.002  -0.034   0.002  -0.001  -0.033   0.001
 -0.021   0.016  -0.057  -0.003  -0.058   0.005  -0.002  -0.051
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.004   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.006  -0.008   0.005   0.002   0.014   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.010   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.014  -0.202  -0.057
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.012   0.005  -0.011  -0.013  -0.005   0.002   0.000   0.000   0.042   0.068  -0.005  -0.002
  0.001  -0.164   0.002   0.012   2.359   0.057  -0.013  -0.403  -0.060   0.000   0.011   0.001  -0.007  -0.033  -0.105  -0.023
  0.000   0.010   0.000   0.005   0.057   2.017  -0.005  -0.060  -0.039   0.000   0.001   0.002  -0.000  -0.004  -0.059   0.024
 -0.000   0.027  -0.000  -0.011  -0.013  -0.005   0.038   0.014   0.005  -0.001  -0.000  -0.000  -0.046  -0.075   0.006   0.002
 -0.001   0.175  -0.002  -0.013  -0.403  -0.060   0.014   0.455   0.064  -0.000  -0.011  -0.002   0.008   0.035   0.113   0.025
 -0.000  -0.011  -0.000  -0.005  -0.060  -0.039   0.005   0.064   0.067  -0.000  -0.002  -0.002   0.000   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.011  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007  -0.000  -0.046   0.008   0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.014   0.000   0.068  -0.033  -0.004  -0.075   0.035   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.005  -0.105  -0.059   0.006   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.057   0.000  -0.002  -0.023   0.024   0.002   0.025  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.024  -0.014   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.007
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.006   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.862   0.001   0.019   0.318   0.034  -0.020  -0.347  -0.038   0.001   0.010   0.001  -0.030  -0.016  -0.212  -0.046
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.019   0.000  -0.004  -0.008   0.001   0.003   0.009   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.318  -0.001  -0.008  -0.114  -0.012   0.009   0.134   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.108   0.017
  0.000   0.034  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.045
  0.000  -0.020   0.000   0.003   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.347   0.001   0.009   0.134   0.014  -0.010  -0.157  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.118  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.049
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.016   0.000   0.044   0.009   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.212   0.002   0.007   0.108   0.002  -0.008  -0.118  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.046   0.000   0.004   0.017   0.045  -0.004  -0.019  -0.049   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.024   0.000  -0.004   0.005   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2906: real time      0.2915
    STRESS:  cpu time      2.8759: real time      2.8827
    FORCOR:  cpu time      0.4702: real time      0.4713
    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  1030.45318  1030.45318  1030.45318
  Ewald      61.88430  -926.13467 -7067.54510  -238.37254  -531.64391 -2425.05997
  Hartree 22991.73712 22073.69947 16791.12559  -240.45890  -499.37807 -2307.68363
  E(xc)   -4579.32344 -4579.75432 -4579.67405     0.47191     0.05155     0.25708
  Local  -38487.66003-36569.36418-25130.76984   469.73648  1030.28477  4735.47522
  n-local   431.20821   434.95754   418.54616    -4.60674    -0.80340    -4.33953
  augment  3758.19117  3755.58005  3753.16833     2.23654    -0.13356    -0.17040
  Kinetic 14793.64427 14780.62486 14784.41311    10.90152     1.69371     1.48793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13479     0.06193    -0.28263    -0.09174     0.07110    -0.03331
  in kB       0.09722     0.04467    -0.20385    -0.06617     0.05128    -0.02402
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.39
      direct lattice vectors                 reciprocal lattice vectors
    13.895656361  0.033968348  0.092102089     0.071868306  0.041423552 -0.000698927
    -6.919802922 12.005423459 -0.010347119    -0.000201378  0.083179361 -0.000295214
     0.101978308  0.047442876 13.297908515    -0.000497921 -0.000222180  0.075204407

  length of vectors
    13.896003107 13.856910621 13.298384160     0.082954521  0.083180129  0.075206383


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.803E+03 0.403E+03 -.106E+04   0.804E+03 -.403E+03 0.107E+04   -.768E+00 -.549E+00 -.876E+01
   0.169E+02 -.167E+03 -.346E+03   -.627E+01 0.168E+03 0.345E+03   -.106E+02 -.927E+00 0.493E+00
   -.120E+03 -.390E+03 0.170E+02   0.125E+03 0.399E+03 -.158E+02   -.485E+01 -.880E+01 -.121E+01
   -.756E+02 0.100E+02 -.388E+03   0.693E+02 -.185E+02 0.393E+03   0.644E+01 0.848E+01 -.408E+01
   -.330E+03 0.301E+02 -.259E+03   0.319E+03 -.302E+02 0.256E+03   0.107E+02 0.162E+00 0.302E+01
   0.258E+03 -.217E+02 0.286E+03   -.267E+03 0.217E+02 -.289E+03   0.926E+01 0.190E-01 0.239E+01
   0.212E+03 -.945E+02 0.351E+03   -.221E+03 0.951E+02 -.352E+03   0.872E+01 -.582E+00 0.130E+01
   0.325E+03 0.239E+03 0.379E+03   -.320E+03 -.228E+03 -.374E+03   -.517E+01 -.101E+02 -.473E+01
   0.491E+02 0.250E+03 0.314E+03   -.448E+02 -.240E+03 -.313E+03   -.426E+01 -.964E+01 -.870E+00
   -.130E+03 -.201E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.596E+01 -.849E+01 -.156E+01
   0.294E+03 0.659E+02 -.260E+03   -.290E+03 -.663E+02 0.263E+03   -.435E+01 0.310E+00 -.274E+01
   -.282E+02 -.391E+03 0.275E+03   0.317E+02 0.387E+03 -.278E+03   -.356E+01 0.402E+01 0.312E+01
   0.273E+03 0.380E+02 -.143E+03   -.272E+03 -.441E+02 0.145E+03   -.132E+01 0.615E+01 -.233E+01
   0.831E+02 -.199E+03 0.158E+03   -.943E+02 0.201E+03 -.162E+03   0.112E+02 -.112E+01 0.400E+01
   -.171E+03 -.239E+03 0.247E+03   0.180E+03 0.235E+03 -.253E+03   -.962E+01 0.428E+01 0.657E+01
   0.152E+03 -.122E+03 0.263E+03   -.162E+03 0.127E+03 -.268E+03   0.954E+01 -.440E+01 0.511E+01
   0.182E+03 -.288E+02 0.305E+03   -.182E+03 0.332E+02 -.308E+03   0.191E+00 -.435E+01 0.269E+01
   0.178E+03 -.766E+02 -.130E+03   -.182E+03 0.716E+02 0.134E+03   0.374E+01 0.511E+01 -.378E+01
   -.133E+03 0.211E+03 -.172E+03   0.132E+03 -.208E+03 0.172E+03   0.106E+01 -.362E+01 0.857E-01
   0.135E+02 -.217E+03 -.281E+03   -.113E+02 0.227E+03 0.287E+03   -.220E+01 -.984E+01 -.590E+01
   0.864E+02 0.162E+03 0.139E+03   -.851E+02 -.163E+03 -.140E+03   -.134E+01 0.763E+00 0.416E+00
   -.178E+03 0.692E+02 0.624E+02   0.177E+03 -.646E+02 -.633E+02   0.103E+01 -.463E+01 0.804E+00
   -.783E+02 -.245E+03 -.163E+03   0.795E+02 0.256E+03 0.169E+03   -.123E+01 -.109E+02 -.526E+01
   0.112E+02 0.127E+03 0.103E+03   -.121E+02 -.121E+03 -.992E+02   0.880E+00 -.658E+01 -.370E+01
   -.103E+03 0.329E+01 -.910E+02   0.102E+03 0.147E+00 0.877E+02   0.184E+01 -.361E+01 0.349E+01
   -.191E+02 -.618E+02 0.552E+02   0.176E+02 0.634E+02 -.539E+02   0.155E+01 -.160E+01 -.140E+01
   -.134E+00 0.137E+03 0.104E+03   -.298E+01 -.136E+03 -.102E+03   0.329E+01 -.126E+01 -.123E+01
   -.405E+02 0.625E+02 0.663E+02   0.420E+02 -.572E+02 -.640E+02   -.158E+01 -.554E+01 -.253E+01
   -.661E+02 -.168E+02 -.142E+03   0.610E+02 0.197E+02 0.139E+03   0.532E+01 -.297E+01 0.310E+01
   -.132E+03 0.591E+02 -.798E+02   0.126E+03 -.552E+02 0.759E+02   0.547E+01 -.409E+01 0.409E+01
   0.101E+03 0.110E+01 0.838E+02   -.101E+03 -.154E+01 -.833E+02   -.107E+00 0.461E+00 -.505E+00
   -.143E+03 -.293E+02 0.690E+02   0.143E+03 0.261E+02 -.665E+02   0.138E-01 0.343E+01 -.258E+01
   0.105E+03 0.976E+02 -.107E+03   -.106E+03 -.996E+02 0.105E+03   0.534E+00 0.209E+01 0.228E+01
   0.495E+02 -.648E+02 -.103E+03   -.501E+02 0.656E+02 0.103E+03   0.672E+00 -.781E+00 0.215E+00
   0.357E+02 0.786E+02 -.711E+02   -.321E+02 -.778E+02 0.698E+02   -.383E+01 -.776E+00 0.135E+01
   -.144E+03 -.635E+02 0.109E+03   0.144E+03 0.578E+02 -.107E+03   -.173E+00 0.597E+01 -.277E+01
   0.143E+03 0.154E+03 0.326E+02   -.141E+03 -.156E+03 -.346E+02   -.238E+01 0.281E+01 0.217E+01
   -.119E+03 0.117E+03 -.305E+03   0.136E+03 -.995E+02 0.331E+03   -.165E+02 -.173E+02 -.263E+02
   0.867E+01 0.205E+03 -.387E+03   0.270E+00 -.200E+03 0.418E+03   -.897E+01 -.431E+01 -.308E+02
   0.145E+03 -.213E+03 -.345E+03   -.154E+03 0.228E+03 0.357E+03   0.943E+01 -.149E+02 -.122E+02
   -.124E+03 0.988E+01 0.326E+03   0.120E+03 0.171E+02 -.350E+03   0.348E+01 -.271E+02 0.244E+02
   0.246E+03 -.245E+03 0.363E+03   -.254E+03 0.264E+03 -.376E+03   0.839E+01 -.190E+02 0.128E+02
   0.665E+02 -.220E+03 -.277E+03   -.791E+02 0.237E+03 0.289E+03   0.126E+02 -.169E+02 -.118E+02
   -.167E+03 -.364E+02 0.276E+03   0.163E+03 0.628E+02 -.299E+03   0.371E+01 -.264E+02 0.236E+02
   -.901E+02 -.191E+03 -.209E+03   0.665E+02 0.207E+03 0.223E+03   0.237E+02 -.157E+02 -.138E+02
   0.139E+03 -.136E+03 0.167E+03   -.164E+03 0.127E+03 -.175E+03   0.252E+02 0.905E+01 0.830E+01
   0.125E+03 -.193E+03 0.341E+03   -.132E+03 0.212E+03 -.355E+03   0.725E+01 -.185E+02 0.134E+02
   0.234E+02 0.188E+03 -.293E+02   -.127E+02 -.179E+03 0.529E+02   -.108E+02 -.902E+01 -.237E+02
   -.134E+03 0.369E+02 0.327E+03   0.135E+03 -.150E+02 -.352E+03   -.723E+00 -.219E+02 0.251E+02
   0.651E+02 0.946E+02 -.339E+03   -.852E+02 -.796E+02 0.364E+03   0.202E+02 -.150E+02 -.255E+02
   -.151E+03 0.108E+03 0.337E+03   0.138E+03 -.110E+03 -.367E+03   0.126E+02 0.212E+01 0.298E+02
   -.216E+01 0.111E+03 -.293E+03   -.176E+02 -.942E+02 0.319E+03   0.198E+02 -.167E+02 -.266E+02
   0.976E+02 0.178E+03 0.304E+03   -.778E+02 -.184E+03 -.330E+03   -.199E+02 0.534E+01 0.268E+02
   0.174E+03 0.415E+02 -.288E+03   -.173E+03 -.633E+02 0.308E+03   -.100E+01 0.219E+02 -.206E+02
   -.188E+03 0.660E+02 0.360E+03   0.174E+03 -.686E+02 -.390E+03   0.133E+02 0.264E+01 0.304E+02
   -.213E+03 -.404E+03 0.771E+02   0.222E+03 0.424E+03 -.821E+02   -.971E+01 -.201E+02 0.506E+01
   0.601E+02 -.372E+03 0.283E+02   -.465E+02 0.390E+03 -.510E+02   -.137E+02 -.182E+02 0.228E+02
   0.362E+03 0.408E+02 -.996E+02   -.389E+03 -.218E+02 0.101E+03   0.279E+02 -.191E+02 -.151E+01
   -.183E+03 0.294E+03 0.241E+02   0.202E+03 -.327E+03 -.266E+02   -.194E+02 0.333E+02 0.254E+01
   -.831E+02 -.540E+03 0.134E+03   0.839E+02 0.565E+03 -.139E+03   -.803E+00 -.246E+02 0.476E+01
   0.464E+03 -.125E+03 -.687E+02   -.487E+03 0.137E+03 0.756E+02   0.231E+02 -.126E+02 -.691E+01
   -.185E+03 0.176E+03 -.630E+02   0.205E+03 -.208E+03 0.602E+02   -.199E+02 0.327E+02 0.276E+01
   0.442E+03 -.165E+03 -.429E+01   -.465E+03 0.176E+03 0.817E+01   0.235E+02 -.112E+02 -.389E+01
   -.189E+03 0.343E+03 -.288E+02   0.188E+03 -.378E+03 0.222E+02   0.503E+00 0.349E+02 0.664E+01
   0.189E+03 -.403E+03 0.336E+02   -.199E+03 0.423E+03 -.345E+02   0.999E+01 -.193E+02 0.891E+00
   -.387E+03 0.884E+02 -.230E+03   0.412E+03 -.941E+02 0.241E+03   -.253E+02 0.572E+01 -.105E+02
   0.271E+03 -.239E+03 0.116E+02   -.269E+03 0.270E+03 -.126E+01   -.171E+01 -.313E+02 -.104E+02
   0.201E+03 -.397E+03 -.412E+02   -.212E+03 0.417E+03 0.420E+02   0.117E+02 -.196E+02 -.829E+00
   -.323E+03 -.925E+02 -.793E+02   0.355E+03 0.100E+03 0.979E+02   -.320E+02 -.801E+01 -.188E+02
   -.412E+03 0.718E+02 -.191E+03   0.441E+03 -.581E+02 0.200E+03   -.292E+02 -.138E+02 -.939E+01
   0.227E+03 0.401E+03 0.266E+03   -.255E+03 -.417E+03 -.275E+03   0.283E+02 0.162E+02 0.874E+01
   0.185E+03 0.286E+03 0.905E+02   -.217E+03 -.297E+03 -.943E+02   0.325E+02 0.110E+02 0.387E+01
   0.819E+02 0.383E+03 0.160E+03   -.107E+03 -.404E+03 -.165E+03   0.252E+02 0.213E+02 0.502E+01
   -.499E+02 -.848E+02 -.360E+03   0.281E+02 0.882E+02 0.386E+03   0.219E+02 -.335E+01 -.268E+02
   -.101E+03 -.119E+03 -.513E+03   0.112E+03 0.123E+03 0.539E+03   -.112E+02 -.411E+01 -.264E+02
   0.209E+03 0.667E+02 -.356E+03   -.209E+03 -.902E+02 0.382E+03   -.106E+00 0.236E+02 -.267E+02
   0.201E+03 0.270E+03 0.329E+03   -.189E+03 -.288E+03 -.350E+03   -.126E+02 0.187E+02 0.217E+02
   -.156E+03 -.164E+03 0.329E+03   0.176E+03 0.152E+03 -.356E+03   -.207E+02 0.117E+02 0.267E+02
   0.245E+03 0.173E+03 -.229E+03   -.246E+03 -.198E+03 0.257E+03   0.440E+00 0.251E+02 -.276E+02
   0.384E+02 0.114E+03 0.251E+03   -.168E+02 -.124E+03 -.270E+03   -.218E+02 0.104E+02 0.189E+02
   0.122E+03 0.700E+01 -.320E+03   -.120E+03 -.286E+02 0.346E+03   -.229E+01 0.217E+02 -.265E+02
   -.115E+03 0.200E+02 0.270E+03   0.110E+03 0.359E+01 -.293E+03   0.473E+01 -.237E+02 0.230E+02
   -.149E+03 -.137E+03 0.350E+03   0.170E+03 0.123E+03 -.379E+03   -.210E+02 0.142E+02 0.284E+02
   -.213E+03 -.157E+03 -.369E+03   0.223E+03 0.156E+03 0.393E+03   -.964E+01 0.122E+01 -.244E+02
   0.155E+03 0.274E+03 0.313E+03   -.143E+03 -.291E+03 -.333E+03   -.112E+02 0.177E+02 0.196E+02
   0.128E+03 0.637E+02 0.508E+03   -.132E+03 -.730E+02 -.534E+03   0.402E+01 0.931E+01 0.258E+02
   -.162E+03 -.988E+02 -.398E+03   0.167E+03 0.795E+02 0.419E+03   -.513E+01 0.193E+02 -.211E+02
   0.138E+03 0.439E+02 0.508E+03   -.143E+03 -.510E+02 -.534E+03   0.539E+01 0.705E+01 0.262E+02
   0.474E+02 -.883E+02 0.350E+03   -.612E+02 0.731E+02 -.377E+03   0.139E+02 0.153E+02 0.274E+02
   -.103E+03 0.127E+03 -.258E+03   0.122E+03 -.112E+03 0.274E+03   -.198E+02 -.152E+02 -.162E+02
   -.332E+03 -.514E+01 -.303E+03   0.342E+03 -.140E+02 0.326E+03   -.102E+02 0.192E+02 -.229E+02
   0.329E+02 -.396E+02 0.564E+02   -.282E+02 0.309E+02 -.331E+02   -.471E+01 0.881E+01 -.234E+02
   0.268E+02 -.743E+01 0.436E+00   -.210E+02 -.137E+01 -.342E+01   -.575E+01 0.881E+01 0.298E+01
   0.185E+03 0.230E+03 0.395E+02   -.195E+03 -.239E+03 -.126E+02   0.102E+02 0.895E+01 -.269E+02
   -.200E+03 -.180E+03 -.747E+02   0.211E+03 0.187E+03 0.485E+02   -.102E+02 -.674E+01 0.263E+02
   0.175E+03 0.213E+03 0.104E+03   -.183E+03 -.217E+03 -.793E+02   0.858E+01 0.414E+01 -.252E+02
   0.139E+03 0.158E+03 0.502E+02   -.151E+03 -.167E+03 -.264E+02   0.118E+02 0.899E+01 -.239E+02
   -.258E+03 -.231E+02 0.404E+02   0.279E+03 0.256E+02 -.206E+02   -.212E+02 -.251E+01 -.199E+02
   -.258E+03 -.519E+02 -.257E+02   0.265E+03 0.563E+02 -.293E+01   -.748E+01 -.441E+01 0.287E+02
   0.202E+01 -.359E+02 0.736E+02   0.308E+01 0.252E+02 -.732E+02   -.514E+01 0.108E+02 -.322E+00
   0.137E+03 0.500E+02 -.694E+02   -.130E+03 -.511E+02 0.431E+02   -.768E+01 0.117E+01 0.263E+02
   -.143E+02 0.302E+03 -.166E+02   0.238E+02 -.317E+03 0.189E+02   -.953E+01 0.151E+02 -.230E+01
   0.208E+03 0.662E+02 0.193E+02   -.206E+03 -.665E+02 -.454E+02   -.250E+01 0.329E+00 0.262E+02
   0.103E+03 0.580E+01 -.555E+02   -.101E+03 -.652E+01 0.306E+02   -.249E+01 0.709E+00 0.250E+02
   -.149E+03 0.256E+03 -.668E+02   0.158E+03 -.279E+03 0.455E+02   -.874E+01 0.229E+02 0.214E+02
   -.226E+03 0.300E+03 0.176E+02   0.238E+03 -.316E+03 -.179E+02   -.113E+02 0.164E+02 0.278E+00
   -.123E+03 -.130E+03 0.289E+02   0.121E+03 0.125E+03 -.199E+01   0.139E+01 0.426E+01 -.270E+02
   -.493E+02 -.108E+03 -.108E+03   0.490E+02 0.110E+03 0.851E+02   0.268E+00 -.236E+01 0.225E+02
   -.138E+03 -.130E+03 0.914E+02   0.136E+03 0.126E+03 -.631E+02   0.166E+01 0.415E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.481E+01 0.184E+02 0.342E+01   0.114E-11 -.469E-12 0.263E-12   0.495E+01 -.183E+02 -.359E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98445      5.32654      8.80631         0.014544      0.003660      0.000451
     -1.50711     10.49802     10.45860         0.003862      0.044315      0.011034
      5.38678      6.66480      6.01273         0.027093     -0.018703     -0.046754
      1.72740      5.45226     10.39095         0.063281      0.012737      0.010828
      8.54603      1.56053      6.11183         0.027604      0.025329      0.041814
     -1.42399     10.72469      7.29471        -0.021863      0.016309     -0.016784
      5.38463      6.61119      2.83972         0.039053     -0.039971      0.024478
      1.49541      5.48060      7.26153        -0.022210     -0.003718     -0.003476
      8.51721      1.41571      3.00067         0.018005      0.000080     -0.016221
     -1.44598      2.69221      1.58252        -0.028874     -0.027942      0.003905
     -1.41551      5.42253     10.51038        -0.032518     -0.095057     -0.033976
      3.00652      8.22592      7.15689        -0.036438      0.036152      0.017171
      5.41135      1.54179      6.22364        -0.063913      0.027047      0.039192
     10.87163      0.18816     11.76979         0.002766     -0.015461     -0.023125
     10.02707      4.17361      2.80289        -0.009869     -0.008132     -0.004002
     -2.94779      8.12361      7.13838         0.015437     -0.039016     -0.105134
      4.05552      3.92253      2.75120         0.005206      0.030066      0.013966
      5.27625      9.40653      1.66090        -0.019421      0.028033      0.000221
     -3.69309     11.92696      1.52259        -0.022553     -0.022367     -0.004243
      1.48613     10.80977     10.63689        -0.016376     -0.003359      0.022225
      8.50675      9.31290     11.82247        -0.011882      0.050184      0.020355
      1.72924      2.76183     11.72064         0.004768     -0.001627     -0.035351
      8.42717      6.72811      6.21489        -0.008002     -0.033280      0.016206
     -1.51769      5.35392      7.28465        -0.002371      0.010809     -0.006573
      8.45671      9.32330      1.62507         0.011482     -0.012594      0.022022
     -3.78230     12.01517     11.67221        -0.012193      0.015044     -0.008322
      5.48274      1.20879      2.99765         0.021297      0.006805      0.008722
      5.38213      9.43839     11.75523         0.033185      0.023664     -0.014615
      3.13501      8.18063     10.38495         0.009301     -0.015306     -0.017319
     10.10480      4.13412      6.06549         0.017176     -0.017285      0.020803
     -1.29052      2.63657     11.66092         0.001500     -0.001163      0.003822
      1.57121     10.89913      7.37510        -0.009193      0.009149     -0.030786
     -3.04664      7.95982     10.38073        -0.003936      0.009883      0.009268
      1.58067      2.53346      1.66032         0.004167      0.001402      0.024745
     10.85509      0.12040      1.72737        -0.017654      0.034605      0.000062
      8.37896      6.71693      2.94932        -0.057269      0.010878      0.046582
      3.78737      4.08904      5.99176         0.034709      0.011304     -0.007421
     11.66538      1.25872      2.31753        -0.030732     -0.051248     -0.007410
     -2.24686      9.13687     11.03202         0.002497      0.028574      0.021562
      0.22382      5.84049     10.75463        -0.015660      0.041569      0.035244
     -1.97551      6.65751      6.70406         0.038099     -0.059828     -0.019781
      1.81225      6.98298      6.88349         0.019528     -0.004562     -0.028784
      7.07196      2.01166      6.46134         0.018041      0.004141      0.028649
      4.89818     10.76334     11.23092         0.007241     -0.003856     -0.030002
      7.01725      9.68119      1.92616         0.013563      0.007149      0.009979
     -4.84744     10.92476     11.52195         0.007156     -0.003305     -0.002831
      8.85829      2.89566      2.57894         0.003282      0.054656     -0.023369
      4.60098      5.27076      6.59639        -0.036340     -0.000454      0.020345
      5.04342      2.52331      2.36286        -0.024739      0.002797     -0.012396
      2.26097      9.22645     11.02185        -0.000150      0.004680      0.007378
      0.16436     10.81998      6.74694         0.039579      0.007084      0.001471
      9.24208      5.18762      6.69716         0.006576     -0.035141      0.016707
      0.11887      2.57536     11.05703        -0.035470      0.034040     -0.001319
      2.17223      1.17566      2.07508        -0.011965      0.008639      0.057190
      6.98725      6.66024      2.30543        -0.000641      0.009256      0.010514
     11.53521      4.06822      2.08654         0.007007      0.015461     -0.002332
     -2.58067     11.70697     10.75131        -0.018059      0.000893      0.012233
     -1.93692      3.98091     11.31286         0.036816     -0.030196      0.010425
     -2.31859      4.16520      6.58711         0.014756      0.038416      0.004287
      4.46247      7.90818      6.33538         0.023720     -0.030875     -0.017485
      4.87675      0.15706      7.06138         0.009520      0.013566     -0.007523
      4.58811      8.26778     11.02952        -0.017635     -0.029255     -0.011209
      4.75195      8.01157      2.46742        -0.019612      0.004552      0.006635
      4.74057      0.02848      2.38181        -0.029718      0.000397      0.004698
     -4.52839      7.98793      6.60115        -0.006368      0.035194      0.011527
      2.37440      4.24567     11.18163        -0.001228     -0.040959      0.026733
      2.43028      3.65842      2.23397        -0.007772      0.037578     -0.020218
      9.29094      0.09726     11.23449         0.017560      0.007424      0.003149
      8.94427      8.16212      2.58787        -0.012708      0.027269     -0.000750
      9.07142      0.29407      7.02102        -0.002176     -0.053565      0.007120
      2.30329      4.35909      6.35071         0.024764     -0.013965     -0.014622
     -4.51305      8.16255     10.74529        -0.001815     -0.015363      0.004309
      9.36624      0.27452      2.18100         0.058408      0.002267     -0.013523
      0.17912      2.64863      2.22147         0.025877      0.000347      0.029630
     -0.14165     10.70851     11.20008         0.008536     -0.003319      0.009445
     -2.53244      6.67569     10.99609         0.001478     -0.013034      0.040010
     -0.05951      5.05700      6.87419        -0.054055      0.012872      0.002167
      2.44076      9.84032      6.73261        -0.006777     -0.021383      0.009008
      4.26011      2.81671      6.64930         0.001681     -0.003390      0.003684
      6.82996      9.18495     11.39039        -0.005596     -0.006277      0.002815
      4.42128     10.79033      2.26236        -0.021300      0.039685      0.003697
      2.61273      1.34094     11.21312         0.020392     -0.049504     -0.016216
      9.27941      5.70598      2.30722         0.033649     -0.009988     -0.005089
      6.79576      6.64216      6.72596        -0.046439      0.005435      0.019892
      6.97507      0.98363      2.64933         0.053468      0.014039     -0.016755
     -2.09146      9.49448      6.56548         0.014458      0.014507     -0.011267
      2.67510      6.77520     10.76164        -0.003699      0.007188     -0.011422
      4.72521      5.35691      2.13487        -0.003573      0.003984     -0.000391
     11.76469      1.55138     11.15830         0.007045      0.011041     -0.022976
     -4.48903     10.41170      1.85890        -0.018194     -0.015093      0.006982
      9.65568      2.72472      6.50618        -0.042243     -0.017012      0.012641
     -1.19636      2.46846     13.16685         0.011157      0.008801      0.006524
     -1.33847     10.40564      8.88007         0.007006     -0.025577     -0.003559
     -1.69924      5.19023      8.76525         0.021236     -0.001831      0.053607
      3.30042      8.33926      8.90019        -0.011750     -0.005683     -0.026073
      5.28519      1.23989      4.49435         0.011191     -0.000750     -0.013597
      5.14005      9.26811     13.23713         0.016989     -0.001669      0.014703
     -3.27731     12.05206     13.11002        -0.029304      0.029209      0.013964
     10.22419      4.24391      4.58146        -0.007801      0.011132     -0.008487
      5.50112      6.39228      4.42972        -0.008658      0.010203     -0.002126
     -2.83853      7.98929      8.89451         0.010116      0.004125      0.006798
      1.80406      5.15470      8.79160         0.012009     -0.013930     -0.010410
      3.93279      4.03305      4.50096        -0.009443     -0.007406      0.008622
     10.89831      0.10964      0.21887         0.005523     -0.006661      0.018226
      8.62019      8.81335      0.20331        -0.010363     -0.000033      0.006567
      8.76946      1.14482      4.57711        -0.027758      0.014072     -0.060549
      1.50598     10.77204      8.86636         0.002973     -0.009968     -0.035274
      1.58647      2.62644      0.14578         0.002999     -0.038212     -0.018754
      8.35312      6.62045      4.43863         0.005943     -0.001425     -0.076404
 -----------------------------------------------------------------------------------
    total drift:                                0.142925      0.089489     -0.166372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.11162895 eV

  energy  without entropy=    -1006.11162895  energy(sigma->0) =    -1006.11162895
 
 d Force = 0.1767994E-02[ 0.121E-02, 0.233E-02]  d Energy = 0.1645731E-02 0.122E-03
 d Force = 0.1171019E+02[ 0.117E+02, 0.117E+02]  d Ewald  = 0.1339074E+02-0.168E+01


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


    POTLOK:  cpu time      2.3454: real time      2.3510


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


 stress matrix after NEB project (eV)
      0.13479     -0.09158     -0.03331
     -0.09174      0.06193      0.07367
     -0.03314      0.07110     -0.28263
  FORCES: max atom, RMS     0.113198    0.041206
  FORCE total and by dimension    0.430199    0.105134
  Stress total and by dimension    0.362460    0.282632


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


    WAVPRE:  cpu time      0.0209: real time      0.0211
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43096.12 KBytes
  max/ min on nodes  :       1523.61        914.70

    ORTHCH:  cpu time      0.1716: real time      0.1720
    POTLOK:  cpu time      2.2863: real time      2.2918
    EDDIAG:  cpu time      0.4847: real time      0.4858
     LOOP+:  cpu time    253.6192: real time    254.3547


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.2901: real time      2.2955
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2995: real time      2.3050

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) : 0.3970501E-01  (-0.4756594E+00)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994812 magnetization       0.0173955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61841.98835766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75496331
  PAW double counting   =     84681.97879901   -92115.41897242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21591.24337835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.07192389 eV

  energy without entropy =    -1006.07192389  energy(sigma->0) =    -1006.07192389


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




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


    TRIAL :  cpu time      3.1081: real time      3.1155
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1091: real time      3.1168

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.4419342E-01  (-0.4419340E-01)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994812 magnetization       0.0173955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61841.98835766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75496331
  PAW double counting   =     84681.97879901   -92115.41897242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21591.28757177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11611731 eV

  energy without entropy =    -1006.11611731  energy(sigma->0) =    -1006.11611731


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




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


    TRIAL :  cpu time      2.9869: real time      2.9940
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9881: real time      2.9954

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1248053E-02  (-0.1248054E-02)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994812 magnetization       0.0173955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61841.98835766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75496331
  PAW double counting   =     84681.97879901   -92115.41897242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21591.28881982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11736536 eV

  energy without entropy =    -1006.11736536  energy(sigma->0) =    -1006.11736536


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2053: real time      3.2130
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2066: real time      3.2144

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1123745E-03  (-0.1123744E-03)
 number of electron     771.0000045 magnetization      -1.0000000
 augmentation part      164.1994812 magnetization       0.0173955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61841.98835766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75496331
  PAW double counting   =     84681.97879901   -92115.41897242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21591.28893220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11747773 eV

  energy without entropy =    -1006.11747773  energy(sigma->0) =    -1006.11747773


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2224: real time      3.2300
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      3.3666: real time      3.3746

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.1517731E-04  (-0.1517820E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2011569 magnetization       0.0172843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61841.98835766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75496331
  PAW double counting   =     84681.97879901   -92115.41897242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21591.28894737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11749291 eV

  energy without entropy =    -1006.11749291  energy(sigma->0) =    -1006.11749291


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.7624: real time      1.7666
    TRIAL :  cpu time      1.7937: real time      1.7990
    CORREC:  cpu time      3.3949: real time      3.4047
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.5428: real time      7.5640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7006957E-02  (-0.5153638E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2071065 magnetization       0.0171400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61821.21083295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71716701
  PAW double counting   =     84699.40519128   -92133.51479983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.35223370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11048595 eV

  energy without entropy =    -1006.11048595  energy(sigma->0) =    -1006.11048595


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4858
    SETDIJ:  cpu time      1.8856: real time      1.8908
    TRIAL :  cpu time      1.9819: real time      1.9898
    CORREC:  cpu time      3.2002: real time      3.2092
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.6911: real time      7.7151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5006971E-03  (-0.1972679E-02)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2189078 magnetization       0.0169386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61822.66950300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78294645
  PAW double counting   =     84700.05626817   -92134.68021931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.44550121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11098665 eV

  energy without entropy =    -1006.11098665  energy(sigma->0) =    -1006.11098665


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4369
    SETDIJ:  cpu time      1.8511: real time      1.8565
    TRIAL :  cpu time      1.7015: real time      1.7065
    CORREC:  cpu time      3.1229: real time      3.1321
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.2517: real time      7.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485581E-02  (-0.1098489E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2210485 magnetization       0.0171537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.73543144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34202787
  PAW double counting   =     84685.94838571   -92119.96881064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.54366597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11247223 eV

  energy without entropy =    -1006.11247223  energy(sigma->0) =    -1006.11247223


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4184
    SETDIJ:  cpu time      1.8551: real time      1.8602
    TRIAL :  cpu time      1.8512: real time      1.8568
    CORREC:  cpu time      3.2596: real time      3.2689
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5301: real time      7.5520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354910E-03  (-0.2424813E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2327725 magnetization       0.0176983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.89773473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35982205
  PAW double counting   =     84684.45516618   -92118.33863359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.53624988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11260772 eV

  energy without entropy =    -1006.11260772  energy(sigma->0) =    -1006.11260772


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




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


    POTLOK:  cpu time      0.4462: real time      0.4475
    SETDIJ:  cpu time      1.8561: real time      1.8613
    TRIAL :  cpu time      1.7104: real time      1.7153
    CORREC:  cpu time      3.1911: real time      3.2001
    CHARGE:  cpu time      0.1586: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.3636: real time      7.3848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496317E-03  (-0.1288825E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2385265 magnetization       0.0177475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.94273315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35797136
  PAW double counting   =     84683.73648491   -92117.92657756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.18302515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11285735 eV

  energy without entropy =    -1006.11285735  energy(sigma->0) =    -1006.11285735


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4901: real time      0.4915
    SETDIJ:  cpu time      1.8808: real time      1.8859
    TRIAL :  cpu time      1.8839: real time      1.8895
    CORREC:  cpu time      3.2010: real time      3.2102
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5947: real time      7.6167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030431E-03  (-0.1003944E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2360982 magnetization       0.0175357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61832.09630164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35528192
  PAW double counting   =     84684.21338598   -92118.68053813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.74981076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11296040 eV

  energy without entropy =    -1006.11296040  energy(sigma->0) =    -1006.11296040


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4183
    SETDIJ:  cpu time      1.8510: real time      1.8559
    TRIAL :  cpu time      1.7054: real time      1.7106
    CORREC:  cpu time      3.1290: real time      3.1378
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2412: real time      7.2622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5868524E-04  (-0.6546484E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2295872 magnetization       0.0173342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.82207140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33399132
  PAW double counting   =     84684.74410033   -92119.12956320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.08449837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11301908 eV

  energy without entropy =    -1006.11301908  energy(sigma->0) =    -1006.11301908


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4201
    SETDIJ:  cpu time      1.8472: real time      1.8523
    TRIAL :  cpu time      1.7457: real time      1.7538
    CORREC:  cpu time      3.2048: real time      3.2138
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.3698: real time      7.3937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3035877E-04  (-0.5283150E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2257562 magnetization       0.0173405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.43549557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31035743
  PAW double counting   =     84685.19543061   -92119.33593992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.69242423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11304944 eV

  energy without entropy =    -1006.11304944  energy(sigma->0) =    -1006.11304944


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4435
    SETDIJ:  cpu time      1.8564: real time      1.8615
    TRIAL :  cpu time      1.8091: real time      1.8146
    CORREC:  cpu time      3.1941: real time      3.2033
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.4701: real time      7.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4458384E-04  (-0.3628185E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2199281 magnetization       0.0173646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.49775619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31001522
  PAW double counting   =     84685.70448418   -92119.80469804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.67016144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11309402 eV

  energy without entropy =    -1006.11309402  energy(sigma->0) =    -1006.11309402


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4753: real time      0.4767
    SETDIJ:  cpu time      1.8533: real time      1.8584
    TRIAL :  cpu time      1.8238: real time      1.8294
    CORREC:  cpu time      3.2625: real time      3.2717
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.5552: real time      7.5770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2988680E-04  (-0.3344534E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2174689 magnetization       0.0173504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.28915031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29781661
  PAW double counting   =     84686.02723075   -92119.96740156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.02664164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11312391 eV

  energy without entropy =    -1006.11312391  energy(sigma->0) =    -1006.11312391


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4355
    SETDIJ:  cpu time      1.8504: real time      1.8555
    TRIAL :  cpu time      1.6967: real time      1.7018
    CORREC:  cpu time     12.5766: real time     12.6127
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time     16.7214: real time     16.7693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3463485E-04  (-0.3653701E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.1974304 magnetization       0.0173506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.15628415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28801109
  PAW double counting   =     84686.31866195   -92120.26007739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.14849228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11315855 eV

  energy without entropy =    -1006.11315855  energy(sigma->0) =    -1006.11315855


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4205
    SETDIJ:  cpu time      1.8396: real time      1.8446
    TRIAL :  cpu time      1.7989: real time      1.8043
    CORREC:  cpu time      3.3139: real time      3.3234
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5162: real time      7.5379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1405051E-04  (-0.1160086E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2001270 magnetization       0.0173422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61829.63145990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19348446
  PAW double counting   =     84687.67186890   -92121.36753633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.82452385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11314450 eV

  energy without entropy =    -1006.11314450  energy(sigma->0) =    -1006.11314450


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5043: real time      0.5058
    SETDIJ:  cpu time      1.8463: real time      1.8514
    TRIAL :  cpu time      1.7928: real time      1.7985
    CORREC:  cpu time      3.1194: real time      3.1285
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4011: real time      7.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215756E-03  (-0.9107413E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2083615 magnetization       0.0173946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61829.94952406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20783759
  PAW double counting   =     84687.70069396   -92121.53931788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.37797792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11326607 eV

  energy without entropy =    -1006.11326607  energy(sigma->0) =    -1006.11326607


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4178
    SETDIJ:  cpu time      1.8551: real time      1.8601
    TRIAL :  cpu time      1.7125: real time      1.7177
    CORREC:  cpu time      3.1195: real time      3.1284
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2421: real time      7.2651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2622046E-04  (-0.8958004E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2074599 magnetization       0.0173966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.42746452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24118028
  PAW double counting   =     84685.79765477   -92119.68028285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.88940221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11329229 eV

  energy without entropy =    -1006.11329229  energy(sigma->0) =    -1006.11329229


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4192
    SETDIJ:  cpu time      1.8589: real time      1.8641
    TRIAL :  cpu time      1.7517: real time      1.7569
    CORREC:  cpu time      3.1665: real time      3.1757
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.3705: real time      7.3919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8477840E-04  (-0.1152706E-04)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2067977 magnetization       0.0174005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.43746152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24271923
  PAW double counting   =     84685.70984852   -92119.54215240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.93135313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337707 eV

  energy without entropy =    -1006.11337707  energy(sigma->0) =    -1006.11337707


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4914: real time      0.4928
    SETDIJ:  cpu time      1.8664: real time      1.8716
    TRIAL :  cpu time      1.7911: real time      1.7962
    CORREC:  cpu time      3.2879: real time      3.2975
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.5849: real time      7.6098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6255577E-05  (-0.1958511E-05)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2065041 magnetization       0.0174045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.49649942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24638509
  PAW double counting   =     84685.65229144   -92119.45376286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.90681982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11338333 eV

  energy without entropy =    -1006.11338333  energy(sigma->0) =    -1006.11338333


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4887: real time      0.4900
    SETDIJ:  cpu time      1.8548: real time      1.8600
    TRIAL :  cpu time      1.7859: real time      1.7913
    CORREC:  cpu time      3.2073: real time      3.2163
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4752: real time      7.4969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1764303E-05  (-0.1074006E-05)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2063523 magnetization       0.0174077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.54265300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24910669
  PAW double counting   =     84685.61549200   -92119.40370224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.87664725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11338156 eV

  energy without entropy =    -1006.11338156  energy(sigma->0) =    -1006.11338156


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4193: real time      0.4206
    SETDIJ:  cpu time      1.8520: real time      1.8571
    TRIAL :  cpu time      1.7131: real time      1.7176
    CORREC:  cpu time      3.1252: real time      3.1343
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2480: real time      7.2688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1216657E-05  (-0.8395007E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2062443 magnetization       0.0174103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.57799227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25120607
  PAW double counting   =     84685.58194595   -92119.36227772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.85128461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11338034 eV

  energy without entropy =    -1006.11338034  energy(sigma->0) =    -1006.11338034


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4200
    SETDIJ:  cpu time      1.8458: real time      1.8508
    TRIAL :  cpu time      1.7497: real time      1.7550
    CORREC:  cpu time      3.1651: real time      3.1740
    CHARGE:  cpu time      0.1648: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.3453: real time      7.3665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1022927E-05  (-0.7347123E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2061691 magnetization       0.0174122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.60923186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25307726
  PAW double counting   =     84685.54895132   -92119.32273006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.82846823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337932 eV

  energy without entropy =    -1006.11337932  energy(sigma->0) =    -1006.11337932


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4642
    SETDIJ:  cpu time      1.8582: real time      1.8632
    TRIAL :  cpu time      1.7301: real time      1.7352
    CORREC:  cpu time      3.4223: real time      3.4322
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.6362: real time      7.6586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8572097E-06  (-0.6616703E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2061181 magnetization       0.0174134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.63846103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25482814
  PAW double counting   =     84685.51662794   -92119.28493060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.80646515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337846 eV

  energy without entropy =    -1006.11337846  energy(sigma->0) =    -1006.11337846


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




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4880: real time      0.4893
    SETDIJ:  cpu time      1.8489: real time      1.8541
    TRIAL :  cpu time      1.9293: real time      1.9350
    CORREC:  cpu time      3.1484: real time      3.1575
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5532: real time      7.5750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7357303E-06  (-0.6010082E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2060843 magnetization       0.0174140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.66617307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25648466
  PAW double counting   =     84685.48516076   -92119.24882077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.78505155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337773 eV

  energy without entropy =    -1006.11337773  energy(sigma->0) =    -1006.11337773


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




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4210
    SETDIJ:  cpu time      1.8570: real time      1.8621
    TRIAL :  cpu time      1.7057: real time      1.7106
    CORREC:  cpu time      3.1129: real time      3.1218
    CHARGE:  cpu time      0.1372: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2339: real time      7.2550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6455084E-06  (-0.5473941E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2060619 magnetization       0.0174142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.69240991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25804821
  PAW double counting   =     84685.45500669   -92119.21465773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.76438658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337708 eV

  energy without entropy =    -1006.11337708  energy(sigma->0) =    -1006.11337708


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




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.8462: real time      1.8513
    TRIAL :  cpu time      1.7419: real time      1.7472
    CORREC:  cpu time      3.1726: real time      3.1817
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.3272: real time      7.3481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5836482E-06  (-0.5004929E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2060460 magnetization       0.0174143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.71711520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25951601
  PAW double counting   =     84685.42637905   -92119.18248733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.74469126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337650 eV

  energy without entropy =    -1006.11337650  energy(sigma->0) =    -1006.11337650


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




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4535
    SETDIJ:  cpu time      1.8619: real time      1.8671
    TRIAL :  cpu time      1.8477: real time      1.8533
    CORREC:  cpu time      3.4534: real time      3.4634
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.7674: real time      7.7903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5415495E-06  (-0.4579673E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2060333 magnetization       0.0174141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.74025105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26088763
  PAW double counting   =     84685.39931243   -92119.15220308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.72614413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337596 eV

  energy without entropy =    -1006.11337596  energy(sigma->0) =    -1006.11337596


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




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4912: real time      0.4925
    SETDIJ:  cpu time      1.8494: real time      1.8546
    TRIAL :  cpu time      1.8118: real time      1.8171
    CORREC:  cpu time      3.1443: real time      3.1532
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4348: real time      7.4563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5079346E-06  (-0.4155815E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2060217 magnetization       0.0174135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.76178719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26216218
  PAW double counting   =     84685.37388039   -92119.12377939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.70887369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337545 eV

  energy without entropy =    -1006.11337545  energy(sigma->0) =    -1006.11337545


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




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4204
    SETDIJ:  cpu time      1.8507: real time      1.8557
    TRIAL :  cpu time      1.7053: real time      1.7106
    CORREC:  cpu time      3.1361: real time      3.1450
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2498: real time      7.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4744506E-06  (-0.3726850E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2060098 magnetization       0.0174127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.78156758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26333093
  PAW double counting   =     84685.35033313   -92119.09744821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.69304548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337498 eV

  energy without entropy =    -1006.11337498  energy(sigma->0) =    -1006.11337498


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




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4194
    SETDIJ:  cpu time      1.8536: real time      1.8587
    TRIAL :  cpu time      1.7478: real time      1.7528
    CORREC:  cpu time      3.1842: real time      3.1936
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3498: real time      7.3715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4548638E-06  (-0.3351486E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2059967 magnetization       0.0174119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.79942902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26438474
  PAW double counting   =     84685.32892454   -92119.07345855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.67881847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337452 eV

  energy without entropy =    -1006.11337452  energy(sigma->0) =    -1006.11337452


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




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4501
    SETDIJ:  cpu time      1.8565: real time      1.8616
    TRIAL :  cpu time      1.7067: real time      1.7117
    CORREC:  cpu time      3.2732: real time      3.2844
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.4470: real time      7.4701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4750473E-06  (-0.3054724E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2059820 magnetization       0.0174110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.81551984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26533295
  PAW double counting   =     84685.30953547   -92119.05167757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.66606730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337405 eV

  energy without entropy =    -1006.11337405  energy(sigma->0) =    -1006.11337405


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




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4937
    SETDIJ:  cpu time      1.8764: real time      1.8816
    TRIAL :  cpu time      1.9231: real time      1.9288
    CORREC:  cpu time      3.1998: real time      3.2090
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.6300: real time      7.6523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5195034E-06  (-0.2891859E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2059646 magnetization       0.0174102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.83015528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26619455
  PAW double counting   =     84685.29185000   -92119.03174181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.65454322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337353 eV

  energy without entropy =    -1006.11337353  energy(sigma->0) =    -1006.11337353


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




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4245
    SETDIJ:  cpu time      1.8583: real time      1.8635
    TRIAL :  cpu time      1.6976: real time      1.7027
    CORREC:  cpu time      3.1766: real time      3.1858
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2947: real time      7.3158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5728507E-06  (-0.3018819E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2059424 magnetization       0.0174093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.84392739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26700461
  PAW double counting   =     84685.27518806   -92119.01287148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.64378899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337295 eV

  energy without entropy =    -1006.11337295  energy(sigma->0) =    -1006.11337295


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




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4184
    SETDIJ:  cpu time      1.8761: real time      1.8813
    TRIAL :  cpu time      1.7752: real time      1.7803
    CORREC:  cpu time      3.2903: real time      3.2998
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.5133: real time      7.5348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6651389E-06  (-0.4320931E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2059042 magnetization       0.0174082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.85816806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26784154
  PAW double counting   =     84685.25796092   -92118.99324880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.63278013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337229 eV

  energy without entropy =    -1006.11337229  energy(sigma->0) =    -1006.11337229


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




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4441
    SETDIJ:  cpu time      1.8809: real time      1.8861
    TRIAL :  cpu time      1.7635: real time      1.7687
    CORREC:  cpu time      3.2553: real time      3.2647
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5024: real time      7.5243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7585186E-06  (-0.7852708E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2058215 magnetization       0.0174066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.87826981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26902182
  PAW double counting   =     84685.23365020   -92118.96538233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.61741364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337153 eV

  energy without entropy =    -1006.11337153  energy(sigma->0) =    -1006.11337153


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




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4950: real time      0.4965
    SETDIJ:  cpu time      1.8641: real time      1.8692
    TRIAL :  cpu time      1.8223: real time      1.8276
    CORREC:  cpu time      3.1725: real time      3.1818
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4923: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7659837E-06  (-0.3216843E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2057814 magnetization       0.0174061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.91394750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27111262
  PAW double counting   =     84685.19049576   -92118.91561294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.59044248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337230 eV

  energy without entropy =    -1006.11337230  energy(sigma->0) =    -1006.11337230


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




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4215
    SETDIJ:  cpu time      1.8882: real time      1.8934
    TRIAL :  cpu time      1.7117: real time      1.7168
    CORREC:  cpu time      3.1711: real time      3.1800
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3300: real time      7.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1396984E-06  (-0.2767688E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2057416 magnetization       0.0174056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.92782007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27192110
  PAW double counting   =     84685.17376303   -92118.89622487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.58003358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337216 eV

  energy without entropy =    -1006.11337216  energy(sigma->0) =    -1006.11337216


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




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4241
    SETDIJ:  cpu time      1.8853: real time      1.8903
    TRIAL :  cpu time      1.7618: real time      1.7672
    CORREC:  cpu time      3.2368: real time      3.2458
    CHARGE:  cpu time      0.1480: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.4559: real time      7.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2699817E-06  (-0.2482056E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2057012 magnetization       0.0174051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.93938681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27259486
  PAW double counting   =     84685.15995046   -92118.88002805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.57152459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337189 eV

  energy without entropy =    -1006.11337189  energy(sigma->0) =    -1006.11337189


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




--------------------------------------- Iteration     10(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4505
    SETDIJ:  cpu time      1.8781: real time      1.8832
    TRIAL :  cpu time      1.7061: real time      1.7113
    CORREC:  cpu time      3.2620: real time      3.2712
    CHARGE:  cpu time      0.1660: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.4626: real time      7.4843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3495370E-06  (-0.2283470E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2056597 magnetization       0.0174047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.94945063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27318104
  PAW double counting   =     84685.14812364   -92118.86596847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.56427937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337154 eV

  energy without entropy =    -1006.11337154  energy(sigma->0) =    -1006.11337154


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




--------------------------------------- Iteration     10(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4889
    SETDIJ:  cpu time      1.8780: real time      1.8830
    TRIAL :  cpu time      1.9339: real time      1.9396
    CORREC:  cpu time      3.1928: real time      3.2022
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.6314: real time      7.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3882888E-06  (-0.2203397E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2056155 magnetization       0.0174043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.95843818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27370468
  PAW double counting   =     84685.13776609   -92118.85346517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.55796080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337115 eV

  energy without entropy =    -1006.11337115  energy(sigma->0) =    -1006.11337115


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




--------------------------------------- Iteration     10(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4257
    SETDIJ:  cpu time      1.8814: real time      1.8866
    TRIAL :  cpu time      1.8173: real time      1.8226
    CORREC:  cpu time      3.1466: real time      3.1557
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4091: real time      7.4305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4357280E-06  (-0.2258562E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2055658 magnetization       0.0174038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.96686074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27419575
  PAW double counting   =     84685.12827005   -92118.84180729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.55219072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337071 eV

  energy without entropy =    -1006.11337071  energy(sigma->0) =    -1006.11337071


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




--------------------------------------- Iteration     10(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4206
    SETDIJ:  cpu time      1.8758: real time      1.8810
    TRIAL :  cpu time      1.7576: real time      1.7626
    CORREC:  cpu time      3.2171: real time      3.2261
    CHARGE:  cpu time      0.1447: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.4156: real time      7.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5050388E-06  (-0.2467585E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2055068 magnetization       0.0174033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.97524729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27468533
  PAW double counting   =     84685.11907051   -92118.83029556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.54660544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337021 eV

  energy without entropy =    -1006.11337021  energy(sigma->0) =    -1006.11337021


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




--------------------------------------- Iteration     10(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4421
    SETDIJ:  cpu time      1.8704: real time      1.8755
    TRIAL :  cpu time      1.7656: real time      1.7710
    CORREC:  cpu time      3.3020: real time      3.3126
    CHARGE:  cpu time      0.1569: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.5367: real time      7.5596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5127513E-06  (-0.2869161E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2054328 magnetization       0.0174024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.98414804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27520560
  PAW double counting   =     84685.10960037   -92118.81819586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.54085400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11336969 eV

  energy without entropy =    -1006.11336969  energy(sigma->0) =    -1006.11336969


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




--------------------------------------- Iteration     10(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4502
    SETDIJ:  cpu time      1.8711: real time      1.8762
    TRIAL :  cpu time      1.8559: real time      1.8613
    CORREC:  cpu time      3.1803: real time      3.1897
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4958: real time      7.5175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4927570E-06  (-0.3643054E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2053315 magnetization       0.0174011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61830.99418862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27579338
  PAW double counting   =     84685.09931351   -92118.80473442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.53457529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11336920 eV

  energy without entropy =    -1006.11336920  energy(sigma->0) =    -1006.11336920


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




--------------------------------------- Iteration     10(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4189
    SETDIJ:  cpu time      1.8767: real time      1.8818
    TRIAL :  cpu time      1.7006: real time      1.7059
    CORREC:  cpu time      3.1374: real time      3.1463
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2706: real time      7.2916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3416208E-06  (-0.5083740E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2051795 magnetization       0.0173995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.00652962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27651707
  PAW double counting   =     84685.08729426   -92118.78853962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.52713318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11336886 eV

  energy without entropy =    -1006.11336886  energy(sigma->0) =    -1006.11336886


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




--------------------------------------- Iteration     10(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4227
    SETDIJ:  cpu time      1.8777: real time      1.8829
    TRIAL :  cpu time      1.7554: real time      1.7607
    CORREC:  cpu time      3.2381: real time      3.2473
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.4548: real time      7.4764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1824810E-07  (-0.1001185E-05)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2048561 magnetization       0.0173970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.02315314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27749381
  PAW double counting   =     84685.07211477   -92118.76732911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.51751744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11336888 eV

  energy without entropy =    -1006.11336888  energy(sigma->0) =    -1006.11336888


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




--------------------------------------- Iteration     10(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4525
    SETDIJ:  cpu time      1.8755: real time      1.8806
    TRIAL :  cpu time      1.7063: real time      1.7115
    CORREC:  cpu time      3.2187: real time      3.2278
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.4048: real time      7.4262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207241E-05  (-0.4837792E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2046820 magnetization       0.0173962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.05455876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27934349
  PAW double counting   =     84685.04555216   -92118.72845165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.50027757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337009 eV

  energy without entropy =    -1006.11337009  energy(sigma->0) =    -1006.11337009


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




--------------------------------------- Iteration     10(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4417
    SETDIJ:  cpu time      1.8835: real time      1.8887
    TRIAL :  cpu time      1.9266: real time      1.9323
    CORREC:  cpu time      3.1846: real time      3.1936
    CHARGE:  cpu time      0.1376: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5737: real time      7.5957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820590E-06  (-0.4582462E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2045048 magnetization       0.0173958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.06889275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28018865
  PAW double counting   =     84685.03495822   -92118.71157179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.49307484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337027 eV

  energy without entropy =    -1006.11337027  energy(sigma->0) =    -1006.11337027


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




--------------------------------------- Iteration     10(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4212
    SETDIJ:  cpu time      1.8897: real time      1.8949
    TRIAL :  cpu time      1.7044: real time      1.7097
    CORREC:  cpu time      3.2093: real time      3.2184
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3615: real time      7.3827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528242E-06  (-0.4494726E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2043203 magnetization       0.0173957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.08228905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28098101
  PAW double counting   =     84685.02613554   -92118.69642831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.48679185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337042 eV

  energy without entropy =    -1006.11337042  energy(sigma->0) =    -1006.11337042


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




--------------------------------------- Iteration     10(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4210
    SETDIJ:  cpu time      1.8667: real time      1.8720
    TRIAL :  cpu time      1.7469: real time      1.7521
    CORREC:  cpu time      3.1718: real time      3.1811
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.3649: real time      7.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653098E-06  (-0.4403494E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2041295 magnetization       0.0173960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.09538528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28175682
  PAW double counting   =     84685.01857529   -92118.68236273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.48097691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337059 eV

  energy without entropy =    -1006.11337059  energy(sigma->0) =    -1006.11337059


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




--------------------------------------- Iteration     10(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4422
    SETDIJ:  cpu time      1.8756: real time      1.8808
    TRIAL :  cpu time      1.7504: real time      1.7554
    CORREC:  cpu time      3.2273: real time      3.2367
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4385: real time      7.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1887820E-06  (-0.3978840E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2039489 magnetization       0.0173965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.10818059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28251720
  PAW double counting   =     84685.01202450   -92118.66911965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.47563447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337077 eV

  energy without entropy =    -1006.11337077  energy(sigma->0) =    -1006.11337077


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




--------------------------------------- Iteration     10(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4305
    SETDIJ:  cpu time      1.8660: real time      1.8712
    TRIAL :  cpu time      1.8580: real time      1.8633
    CORREC:  cpu time      3.2094: real time      3.2187
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.5009: real time      7.5223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504668E-06  (-0.3486330E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2037841 magnetization       0.0173971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.11985949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28321138
  PAW double counting   =     84685.00690212   -92118.65771952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.47092765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337093 eV

  energy without entropy =    -1006.11337093  energy(sigma->0) =    -1006.11337093


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




--------------------------------------- Iteration     10(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4222
    SETDIJ:  cpu time      1.8750: real time      1.8802
    TRIAL :  cpu time      1.7125: real time      1.7174
    CORREC:  cpu time      3.1464: real time      3.1553
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2931: real time      7.3142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9148789E-07  (-0.2906095E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2036482 magnetization       0.0173973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.13005594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28382028
  PAW double counting   =     84685.00288884   -92118.64797160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.46707484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337102 eV

  energy without entropy =    -1006.11337102  energy(sigma->0) =    -1006.11337102


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




--------------------------------------- Iteration     10(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4208
    SETDIJ:  cpu time      1.8727: real time      1.8779
    TRIAL :  cpu time      1.7354: real time      1.7406
    CORREC:  cpu time      3.2254: real time      3.2345
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.4134: real time      7.4344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2751767E-07  (-0.2490270E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2035448 magnetization       0.0173965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.13838600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28431660
  PAW double counting   =     84685.00017011   -92118.64056646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.46392754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337104 eV

  energy without entropy =    -1006.11337104  energy(sigma->0) =    -1006.11337104


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




--------------------------------------- Iteration     10(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4398
    SETDIJ:  cpu time      1.8777: real time      1.8831
    TRIAL :  cpu time      1.7250: real time      1.7303
    CORREC:  cpu time      3.1749: real time      3.1839
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.3662: real time      7.3876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6621121E-08  (-0.2372370E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2034512 magnetization       0.0173944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.14452618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28468460
  PAW double counting   =     84684.99824472   -92118.63505370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.46174273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337105 eV

  energy without entropy =    -1006.11337105  energy(sigma->0) =    -1006.11337105


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




--------------------------------------- Iteration     10(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4462
    SETDIJ:  cpu time      1.8745: real time      1.8797
    TRIAL :  cpu time      2.0047: real time      2.0106
    CORREC:  cpu time      3.2414: real time      3.2507
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.7042: real time      7.7267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3041350E-08  (-0.2218829E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2033570 magnetization       0.0173911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.15011923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28501913
  PAW double counting   =     84684.99667072   -92118.63025224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.45971167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337105 eV

  energy without entropy =    -1006.11337105  energy(sigma->0) =    -1006.11337105


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




--------------------------------------- Iteration     10(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4194
    SETDIJ:  cpu time      1.8800: real time      1.8850
    TRIAL :  cpu time      1.7121: real time      1.7174
    CORREC:  cpu time      3.2471: real time      3.2564
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3997: real time      7.4214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1260196E-07  (-0.2012627E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2032665 magnetization       0.0173868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.15569265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28535350
  PAW double counting   =     84684.99511530   -92118.62544295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.45772648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337104 eV

  energy without entropy =    -1006.11337104  energy(sigma->0) =    -1006.11337104


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




--------------------------------------- Iteration     10(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      1.8630: real time      1.8683
    TRIAL :  cpu time      1.7278: real time      1.7332
    CORREC:  cpu time      3.1763: real time      3.1855
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3524: real time      7.3738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3354216E-07  (-0.1852121E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2031790 magnetization       0.0173819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.16107227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28567618
  PAW double counting   =     84684.99367694   -92118.62087689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.45579720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337101 eV

  energy without entropy =    -1006.11337101  energy(sigma->0) =    -1006.11337101


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




--------------------------------------- Iteration     10(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4325
    SETDIJ:  cpu time      1.8665: real time      1.8719
    TRIAL :  cpu time      1.9214: real time      1.9273
    CORREC:  cpu time      3.2758: real time      3.2852
    CHARGE:  cpu time      0.1491: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.6448: real time      7.6679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4578033E-07  (-0.1699766E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2030950 magnetization       0.0173769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.16628785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28598942
  PAW double counting   =     84684.99224374   -92118.61641802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.45392048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337096 eV

  energy without entropy =    -1006.11337096  energy(sigma->0) =    -1006.11337096


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




--------------------------------------- Iteration     10(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4707
    SETDIJ:  cpu time      1.8751: real time      1.8804
    TRIAL :  cpu time      1.9000: real time      1.9058
    CORREC:  cpu time      3.2047: real time      3.2140
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.5878: real time      7.6100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5650509E-07  (-0.1565274E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2030150 magnetization       0.0173723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.17133156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28629214
  PAW double counting   =     84684.99083930   -92118.61210562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.45208741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337091 eV

  energy without entropy =    -1006.11337091  energy(sigma->0) =    -1006.11337091


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




--------------------------------------- Iteration     10(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4247
    SETDIJ:  cpu time      1.8874: real time      1.8927
    TRIAL :  cpu time      1.7038: real time      1.7089
    CORREC:  cpu time      3.1486: real time      3.1575
    CHARGE:  cpu time      0.1374: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3015: real time      7.3229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6190385E-07  (-0.1438052E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2029404 magnetization       0.0173686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.17617191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28658270
  PAW double counting   =     84684.98944388   -92118.60793778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.45030998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337084 eV

  energy without entropy =    -1006.11337084  energy(sigma->0) =    -1006.11337084


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




--------------------------------------- Iteration     10(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4189
    SETDIJ:  cpu time      1.8639: real time      1.8691
    TRIAL :  cpu time      1.7185: real time      1.7238
    CORREC:  cpu time      3.1751: real time      3.1841
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3143: real time      7.3354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6658956E-07  (-0.1333592E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2028708 magnetization       0.0173660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.18072372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28685573
  PAW double counting   =     84684.98810806   -92118.60401294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.44862013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337078 eV

  energy without entropy =    -1006.11337078  energy(sigma->0) =    -1006.11337078


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




--------------------------------------- Iteration     10(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4343
    SETDIJ:  cpu time      1.8751: real time      1.8803
    TRIAL :  cpu time      1.7050: real time      1.7102
    CORREC:  cpu time      3.1977: real time      3.2069
    CHARGE:  cpu time      0.1900: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time      7.4020: real time      7.4236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6967457E-07  (-0.1238116E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2028056 magnetization       0.0173642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.18498621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28711135
  PAW double counting   =     84684.98684242   -92118.60032710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.44703340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337071 eV

  energy without entropy =    -1006.11337071  energy(sigma->0) =    -1006.11337071


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




--------------------------------------- Iteration     10(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4476
    SETDIJ:  cpu time      1.8638: real time      1.8690
    TRIAL :  cpu time      1.9537: real time      1.9595
    CORREC:  cpu time      3.3227: real time      3.3320
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.7257: real time      7.7481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7428753E-07  (-0.1151487E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2027440 magnetization       0.0173630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.18898329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28735087
  PAW double counting   =     84684.98569325   -92118.59691001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.44554370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337063 eV

  energy without entropy =    -1006.11337063  energy(sigma->0) =    -1006.11337063


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




--------------------------------------- Iteration     10(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4504
    SETDIJ:  cpu time      1.8761: real time      1.8813
    TRIAL :  cpu time      1.7060: real time      1.7114
    CORREC:  cpu time      3.1433: real time      3.1523
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3141: real time      7.3356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7866765E-07  (-0.1070457E-06)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2026857 magnetization       0.0173623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.19273485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28757566
  PAW double counting   =     84684.98465414   -92118.59372780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.44415993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337055 eV

  energy without entropy =    -1006.11337055  energy(sigma->0) =    -1006.11337055


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




--------------------------------------- Iteration     10(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4218
    SETDIJ:  cpu time      1.8641: real time      1.8693
    TRIAL :  cpu time      1.7174: real time      1.7224
    CORREC:  cpu time      3.1775: real time      3.1869
    EDDIAG:  cpu time      0.4741: real time      0.4752
    CHARGE:  cpu time      0.1593: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.8138: real time      7.8367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8373172E-07  (-0.9987198E-07)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2026301 magnetization       0.0173619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.89139566
  Ewald energy   TEWEN  =     -7958.32321502
  -Hartree energ DENC   =    -61831.19626022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28778686
  PAW double counting   =     84684.98374831   -92118.59079233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.44287532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11337047 eV

  energy without entropy =    -1006.11337047  energy(sigma->0) =    -1006.11337047


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


  average scaling for gradient   0.8126


 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 -85.5715       2 -52.8011       3 -52.3208       4 -52.4831       5 -53.3372
       6 -52.1775       7 -52.3391       8 -53.3220       9 -53.0785      10-104.4714
      11-105.3255      12-105.2523      13-105.2182      14-104.6596      15-104.7429
      16-104.4687      17-105.2659      18-105.5127      19-105.8275      20-104.5680
      21-106.0449      22-105.0373      23-104.5894      24 -85.6606      25 -85.5668
      26 -85.1193      27 -85.0436      28 -85.3347      29 -85.3904      30 -85.6375
      31 -84.2369      32 -85.1303      33 -84.9163      34 -84.4308      35 -84.7591
      36 -85.3889      37 -85.3827      38-124.7591      39-125.7451      40-123.9764
      41-125.3263      42-124.3447      43-124.3774      44-125.1652      45-125.5584
      46-125.4182      47-124.1085      48-126.1053      49-125.1471      50-125.1442
      51-125.6210      52-125.3701      53-124.5593      54-124.9033      55-125.8550
      56-122.4475      57-125.7769      58-124.5846      59-126.8084      60-123.8516
      61-123.7227      62-126.5282      63-123.9275      64-125.1617      65-122.4470
      66-123.7520      67-124.6954      68-122.4498      69-126.6882      70-125.8914
      71-126.0604      72-125.2051      73-125.5971      74-124.5636      75-123.8571
      76-125.0116      77-126.2546      78-125.1027      79-125.2718      80-125.4970
      81-124.9676      82-125.0636      83-125.1822      84-123.7244      85-125.8446
      86-123.5685      87-125.8212      88-123.8841      89-124.4604      90-125.5991
      91-126.2467      92-124.5319      93-124.8180      94-125.5096      95-125.3204
      96-125.1337      97-125.4344      98-125.3292      99-125.4179     100-124.7327
     101-124.9906     102-125.0646     103-125.3983     104-124.8917     105-125.6415
     106-125.2677     107-125.0926     108-124.7860     109-125.3032
 
 
 
 E-fermi :   1.6214     XC(G=0):  -6.9046     alpha+bet : -6.3334

 Fermi energy:         1.6214448949

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2835      1.00000
      2    -139.2666      1.00000
      3    -139.0222      1.00000
      4    -138.7365      1.00000
      5    -138.4249      1.00000
      6    -138.2747      1.00000
      7    -138.2554      1.00000
      8    -138.1101      1.00000
      9    -112.8589      1.00000
     10    -106.8689      1.00000
     11    -106.6516      1.00000
     12    -106.3384      1.00000
     13    -106.1493      1.00000
     14    -106.0882      1.00000
     15    -106.0762      1.00000
     16    -106.0414      1.00000
     17    -105.8609      1.00000
     18    -105.5678      1.00000
     19    -105.4823      1.00000
     20    -105.4110      1.00000
     21    -105.3894      1.00000
     22    -105.2948      1.00000
     23    -105.2926      1.00000
     24     -93.5297      1.00000
     25     -93.5188      1.00000
     26     -93.5106      1.00000
     27     -93.4896      1.00000
     28     -93.4587      1.00000
     29     -93.4451      1.00000
     30     -93.2667      1.00000
     31     -93.2511      1.00000
     32     -93.2014      1.00000
     33     -92.9880      1.00000
     34     -92.9628      1.00000
     35     -92.9034      1.00000
     36     -92.6866      1.00000
     37     -92.6465      1.00000
     38     -92.5905      1.00000
     39     -92.5442      1.00000
     40     -92.5347      1.00000
     41     -92.4822      1.00000
     42     -92.4633      1.00000
     43     -92.4351      1.00000
     44     -92.4122      1.00000
     45     -92.3783      1.00000
     46     -92.3322      1.00000
     47     -92.2634      1.00000
     48     -68.7957      1.00000
     49     -68.7575      1.00000
     50     -68.7361      1.00000
     51     -66.6115      1.00000
     52     -66.5960      1.00000
     53     -66.5867      1.00000
     54     -66.3979      1.00000
     55     -66.3767      1.00000
     56     -66.3669      1.00000
     57     -66.0957      1.00000
     58     -66.0704      1.00000
     59     -66.0333      1.00000
     60     -65.9142      1.00000
     61     -65.8725      1.00000
     62     -65.8537      1.00000
     63     -65.8475      1.00000
     64     -65.8424      1.00000
     65     -65.8210      1.00000
     66     -65.8042      1.00000
     67     -65.7964      1.00000
     68     -65.7764      1.00000
     69     -65.7764      1.00000
     70     -65.7748      1.00000
     71     -65.7317      1.00000
     72     -65.6171      1.00000
     73     -65.5976      1.00000
     74     -65.5534      1.00000
     75     -65.3417      1.00000
     76     -65.3100      1.00000
     77     -65.2514      1.00000
     78     -65.2325      1.00000
     79     -65.2256      1.00000
     80     -65.1928      1.00000
     81     -65.1711      1.00000
     82     -65.1548      1.00000
     83     -65.1533      1.00000
     84     -65.1239      1.00000
     85     -65.0769      1.00000
     86     -65.0692      1.00000
     87     -65.0578      1.00000
     88     -65.0539      1.00000
     89     -65.0425      1.00000
     90     -65.0214      1.00000
     91     -64.9701      1.00000
     92     -64.9603      1.00000
     93     -25.4838      1.00000
     94     -25.3649      1.00000
     95     -25.2002      1.00000
     96     -24.8052      1.00000
     97     -24.5736      1.00000
     98     -24.5280      1.00000
     99     -24.4242      1.00000
    100     -24.3934      1.00000
    101     -24.2891      1.00000
    102     -24.1904      1.00000
    103     -24.1375      1.00000
    104     -24.0478      1.00000
    105     -23.8004      1.00000
    106     -23.5679      1.00000
    107     -23.2752      1.00000
    108     -22.9313      1.00000
    109     -22.9131      1.00000
    110     -22.7704      1.00000
    111     -22.7521      1.00000
    112     -22.6581      1.00000
    113     -22.6213      1.00000
    114     -22.5665      1.00000
    115     -22.4813      1.00000
    116     -22.4206      1.00000
    117     -22.4076      1.00000
    118     -22.3798      1.00000
    119     -22.3065      1.00000
    120     -22.2361      1.00000
    121     -22.1772      1.00000
    122     -22.1303      1.00000
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    520       9.8860      0.00000
 Fermi energy:         1.6214448949

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2835      1.00000
      2    -139.2667      1.00000
      3    -139.0222      1.00000
      4    -138.7365      1.00000
      5    -138.4247      1.00000
      6    -138.2745      1.00000
      7    -138.2564      1.00000
      8    -138.1101      1.00000
      9    -112.8718      1.00000
     10    -106.8689      1.00000
     11    -106.6516      1.00000
     12    -106.3384      1.00000
     13    -106.1494      1.00000
     14    -106.0882      1.00000
     15    -106.0762      1.00000
     16    -106.0415      1.00000
     17    -105.8610      1.00000
     18    -105.5678      1.00000
     19    -105.4823      1.00000
     20    -105.4111      1.00000
     21    -105.3894      1.00000
     22    -105.2948      1.00000
     23    -105.2926      1.00000
     24     -93.5297      1.00000
     25     -93.5189      1.00000
     26     -93.5106      1.00000
     27     -93.4896      1.00000
     28     -93.4587      1.00000
     29     -93.4451      1.00000
     30     -93.2667      1.00000
     31     -93.2511      1.00000
     32     -93.2014      1.00000
     33     -92.9880      1.00000
     34     -92.9628      1.00000
     35     -92.9035      1.00000
     36     -92.6865      1.00000
     37     -92.6464      1.00000
     38     -92.5905      1.00000
     39     -92.5443      1.00000
     40     -92.5343      1.00000
     41     -92.4825      1.00000
     42     -92.4625      1.00000
     43     -92.4351      1.00000
     44     -92.4122      1.00000
     45     -92.3782      1.00000
     46     -92.3322      1.00000
     47     -92.2634      1.00000
     48     -68.8259      1.00000
     49     -68.7984      1.00000
     50     -68.7554      1.00000
     51     -66.6116      1.00000
     52     -66.5960      1.00000
     53     -66.5867      1.00000
     54     -66.3979      1.00000
     55     -66.3767      1.00000
     56     -66.3669      1.00000
     57     -66.0957      1.00000
     58     -66.0704      1.00000
     59     -66.0333      1.00000
     60     -65.9143      1.00000
     61     -65.8725      1.00000
     62     -65.8538      1.00000
     63     -65.8475      1.00000
     64     -65.8424      1.00000
     65     -65.8211      1.00000
     66     -65.8043      1.00000
     67     -65.7964      1.00000
     68     -65.7766      1.00000
     69     -65.7763      1.00000
     70     -65.7748      1.00000
     71     -65.7317      1.00000
     72     -65.6172      1.00000
     73     -65.5977      1.00000
     74     -65.5535      1.00000
     75     -65.3417      1.00000
     76     -65.3100      1.00000
     77     -65.2515      1.00000
     78     -65.2325      1.00000
     79     -65.2256      1.00000
     80     -65.1929      1.00000
     81     -65.1711      1.00000
     82     -65.1549      1.00000
     83     -65.1533      1.00000
     84     -65.1239      1.00000
     85     -65.0769      1.00000
     86     -65.0694      1.00000
     87     -65.0578      1.00000
     88     -65.0539      1.00000
     89     -65.0425      1.00000
     90     -65.0215      1.00000
     91     -64.9701      1.00000
     92     -64.9603      1.00000
     93     -25.4840      1.00000
     94     -25.3650      1.00000
     95     -25.2032      1.00000
     96     -24.8215      1.00000
     97     -24.5738      1.00000
     98     -24.5280      1.00000
     99     -24.4243      1.00000
    100     -24.3941      1.00000
    101     -24.2891      1.00000
    102     -24.1906      1.00000
    103     -24.1378      1.00000
    104     -24.0513      1.00000
    105     -23.8004      1.00000
    106     -23.5680      1.00000
    107     -23.2776      1.00000
    108     -22.9405      1.00000
    109     -22.9143      1.00000
    110     -22.7746      1.00000
    111     -22.7609      1.00000
    112     -22.6586      1.00000
    113     -22.6280      1.00000
    114     -22.5742      1.00000
    115     -22.4815      1.00000
    116     -22.4254      1.00000
    117     -22.4086      1.00000
    118     -22.3856      1.00000
    119     -22.3068      1.00000
    120     -22.2362      1.00000
    121     -22.1781      1.00000
    122     -22.1307      1.00000
    123     -22.1025      1.00000
    124     -22.0895      1.00000
    125     -22.0582      1.00000
    126     -22.0320      1.00000
    127     -22.0187      1.00000
    128     -21.9570      1.00000
    129     -21.9221      1.00000
    130     -21.9051      1.00000
    131     -21.8862      1.00000
    132     -21.8610      1.00000
    133     -21.8265      1.00000
    134     -21.8111      1.00000
    135     -21.7751      1.00000
    136     -21.7463      1.00000
    137     -21.7121      1.00000
    138     -21.7011      1.00000
    139     -21.6591      1.00000
    140     -21.6031      1.00000
    141     -21.5469      1.00000
    142     -21.5314      1.00000
    143     -21.4641      1.00000
    144     -21.3712      1.00000
    145     -21.3429      1.00000
    146     -21.2652      1.00000
    147     -21.1552      1.00000
    148     -21.1049      1.00000
    149     -21.0389      1.00000
    150     -20.7832      1.00000
    151     -20.7662      1.00000
    152     -20.6642      1.00000
    153     -20.4985      1.00000
    154     -20.4906      1.00000
    155     -20.4376      1.00000
    156     -20.3614      1.00000
    157     -20.2500      1.00000
    158     -20.1808      1.00000
    159     -20.0743      1.00000
    160     -20.0326      1.00000
    161     -19.9188      1.00000
    162     -18.5348      1.00000
    163     -18.5259      1.00000
    164     -18.5176      1.00000
    165     -13.8891      1.00000
    166     -13.4904      1.00000
    167     -13.3888      1.00000
    168     -12.7143      1.00000
    169     -12.6062      1.00000
    170     -12.3770      1.00000
    171     -12.3082      1.00000
    172     -11.7224      1.00000
    173     -11.6398      1.00000
    174     -11.5366      1.00000
    175     -11.4635      1.00000
    176     -11.3047      1.00000
    177     -11.1613      1.00000
    178     -10.9711      1.00000
    179     -10.7535      1.00000
    180     -10.6384      1.00000
    181     -10.4805      1.00000
    182     -10.4229      1.00000
    183     -10.1741      1.00000
    184     -10.1599      1.00000
    185     -10.0684      1.00000
    186     -10.0262      1.00000
    187      -9.9284      1.00000
    188      -9.8586      1.00000
    189      -9.7975      1.00000
    190      -9.7636      1.00000
    191      -9.6802      1.00000
    192      -9.6424      1.00000
    193      -9.5777      1.00000
    194      -9.4659      1.00000
    195      -9.4469      1.00000
    196      -9.3823      1.00000
    197      -9.3177      1.00000
    198      -9.2151      1.00000
    199      -9.1853      1.00000
    200      -9.1417      1.00000
    201      -9.0731      1.00000
    202      -9.0103      1.00000
    203      -8.9726      1.00000
    204      -8.9506      1.00000
    205      -8.8613      1.00000
    206      -8.7816      1.00000
    207      -8.7465      1.00000
    208      -8.7351      1.00000
    209      -8.6165      1.00000
    210      -8.5941      1.00000
    211      -8.5691      1.00000
    212      -8.5131      1.00000
    213      -8.4842      1.00000
    214      -8.4437      1.00000
    215      -8.3731      1.00000
    216      -8.3189      1.00000
    217      -8.2372      1.00000
    218      -8.1113      1.00000
    219      -7.9041      1.00000
    220      -7.7805      1.00000
    221      -7.7554      1.00000
    222      -7.6271      1.00000
    223      -7.6036      1.00000
    224      -7.4167      1.00000
    225      -7.3663      1.00000
    226      -7.3248      1.00000
    227      -7.2719      1.00000
    228      -7.1816      1.00000
    229      -7.0514      1.00000
    230      -6.9760      1.00000
    231      -6.9573      1.00000
    232      -6.8625      1.00000
    233      -6.8180      1.00000
    234      -6.7955      1.00000
    235      -6.7635      1.00000
    236      -6.7174      1.00000
    237      -6.6433      1.00000
    238      -6.6235      1.00000
    239      -6.5609      1.00000
    240      -6.5316      1.00000
    241      -6.5181      1.00000
    242      -6.5035      1.00000
    243      -6.4569      1.00000
    244      -6.4384      1.00000
    245      -6.4259      1.00000
    246      -6.3658      1.00000
    247      -6.3319      1.00000
    248      -6.3144      1.00000
    249      -6.2957      1.00000
    250      -6.2785      1.00000
    251      -6.2502      1.00000
    252      -6.2266      1.00000
    253      -6.2119      1.00000
    254      -6.1731      1.00000
    255      -6.1370      1.00000
    256      -6.1262      1.00000
    257      -6.0810      1.00000
    258      -6.0237      1.00000
    259      -5.9842      1.00000
    260      -5.9649      1.00000
    261      -5.9111      1.00000
    262      -5.8336      1.00000
    263      -5.7761      1.00000
    264      -5.7517      1.00000
    265      -5.7258      1.00000
    266      -5.6999      1.00000
    267      -5.6936      1.00000
    268      -5.6172      1.00000
    269      -5.5803      1.00000
    270      -5.5333      1.00000
    271      -5.4950      1.00000
    272      -5.4519      1.00000
    273      -5.4092      1.00000
    274      -5.3884      1.00000
    275      -5.3565      1.00000
    276      -5.3048      1.00000
    277      -5.2624      1.00000
    278      -5.2174      1.00000
    279      -5.2080      1.00000
    280      -5.1701      1.00000
    281      -5.1529      1.00000
    282      -5.1368      1.00000
    283      -5.1079      1.00000
    284      -5.0467      1.00000
    285      -5.0288      1.00000
    286      -4.9986      1.00000
    287      -4.9699      1.00000
    288      -4.9264      1.00000
    289      -4.9066      1.00000
    290      -4.8917      1.00000
    291      -4.8647      1.00000
    292      -4.8562      1.00000
    293      -4.8309      1.00000
    294      -4.8073      1.00000
    295      -4.7791      1.00000
    296      -4.7545      1.00000
    297      -4.6965      1.00000
    298      -4.6829      1.00000
    299      -4.6623      1.00000
    300      -4.6553      1.00000
    301      -4.6125      1.00000
    302      -4.6026      1.00000
    303      -4.5545      1.00000
    304      -4.5321      1.00000
    305      -4.5068      1.00000
    306      -4.4934      1.00000
    307      -4.4762      1.00000
    308      -4.4437      1.00000
    309      -4.4218      1.00000
    310      -4.3965      1.00000
    311      -4.3777      1.00000
    312      -4.3675      1.00000
    313      -4.3438      1.00000
    314      -4.3351      1.00000
    315      -4.2938      1.00000
    316      -4.2546      1.00000
    317      -4.2238      1.00000
    318      -4.2026      1.00000
    319      -4.1666      1.00000
    320      -4.1058      1.00000
    321      -4.0863      1.00000
    322      -4.0657      1.00000
    323      -4.0573      1.00000
    324      -4.0423      1.00000
    325      -4.0288      1.00000
    326      -4.0053      1.00000
    327      -3.9834      1.00000
    328      -3.9663      1.00000
    329      -3.9381      1.00000
    330      -3.9115      1.00000
    331      -3.9065      1.00000
    332      -3.8820      1.00000
    333      -3.8617      1.00000
    334      -3.8500      1.00000
    335      -3.8322      1.00000
    336      -3.8100      1.00000
    337      -3.7813      1.00000
    338      -3.7489      1.00000
    339      -3.7232      1.00000
    340      -3.6881      1.00000
    341      -3.6620      1.00000
    342      -3.6263      1.00000
    343      -3.6200      1.00000
    344      -3.5989      1.00000
    345      -3.5520      1.00000
    346      -3.5131      1.00000
    347      -3.5043      1.00000
    348      -3.4839      1.00000
    349      -3.4804      1.00000
    350      -3.4292      1.00000
    351      -3.4112      1.00000
    352      -3.3489      1.00000
    353      -3.3388      1.00000
    354      -3.3070      1.00000
    355      -3.2264      1.00000
    356      -3.2084      1.00000
    357      -3.1832      1.00000
    358      -3.1603      1.00000
    359      -3.1396      1.00000
    360      -3.1171      1.00000
    361      -3.0839      1.00000
    362      -3.0677      1.00000
    363      -3.0403      1.00000
    364      -3.0192      1.00000
    365      -3.0148      1.00000
    366      -2.9889      1.00000
    367      -2.9042      1.00000
    368      -2.8800      1.00000
    369      -2.8577      1.00000
    370      -2.8310      1.00000
    371      -2.7542      1.00000
    372      -2.6431      1.00000
    373      -2.6323      1.00000
    374      -2.5962      1.00000
    375      -2.2456      1.00000
    376      -2.2042      1.00000
    377      -2.1958      1.00000
    378      -2.0235      1.00000
    379      -2.0148      1.00000
    380      -1.9864      1.00000
    381       0.4383      1.00000
    382       0.4536      1.00000
    383       0.4826      1.00000
    384       0.4851      1.00000
    385       0.5562      1.00000
    386       1.2621      1.00000
    387       3.6290      0.00000
    388       4.3621      0.00000
    389       4.4532      0.00000
    390       4.6956      0.00000
    391       4.8428      0.00000
    392       5.0324      0.00000
    393       5.0564      0.00000
    394       5.2125      0.00000
    395       5.3426      0.00000
    396       5.4296      0.00000
    397       5.4825      0.00000
    398       5.6198      0.00000
    399       5.7303      0.00000
    400       5.7957      0.00000
    401       5.8920      0.00000
    402       5.9286      0.00000
    403       5.9729      0.00000
    404       6.0224      0.00000
    405       6.0331      0.00000
    406       6.0958      0.00000
    407       6.1711      0.00000
    408       6.2609      0.00000
    409       6.3450      0.00000
    410       6.3959      0.00000
    411       6.5183      0.00000
    412       6.5687      0.00000
    413       6.6203      0.00000
    414       6.6391      0.00000
    415       6.6975      0.00000
    416       6.7687      0.00000
    417       6.7855      0.00000
    418       6.8399      0.00000
    419       6.8845      0.00000
    420       6.9232      0.00000
    421       6.9369      0.00000
    422       6.9576      0.00000
    423       6.9745      0.00000
    424       7.0186      0.00000
    425       7.0599      0.00000
    426       7.0726      0.00000
    427       7.0990      0.00000
    428       7.1326      0.00000
    429       7.1452      0.00000
    430       7.1874      0.00000
    431       7.2013      0.00000
    432       7.2184      0.00000
    433       7.2619      0.00000
    434       7.2740      0.00000
    435       7.3233      0.00000
    436       7.3571      0.00000
    437       7.3686      0.00000
    438       7.4010      0.00000
    439       7.4115      0.00000
    440       7.4472      0.00000
    441       7.4768      0.00000
    442       7.5048      0.00000
    443       7.5133      0.00000
    444       7.5305      0.00000
    445       7.5692      0.00000
    446       7.6034      0.00000
    447       7.6322      0.00000
    448       7.6790      0.00000
    449       7.7040      0.00000
    450       7.7299      0.00000
    451       7.7598      0.00000
    452       7.7634      0.00000
    453       7.8054      0.00000
    454       7.8182      0.00000
    455       7.8748      0.00000
    456       7.8985      0.00000
    457       7.9302      0.00000
    458       7.9600      0.00000
    459       7.9884      0.00000
    460       8.0005      0.00000
    461       8.0413      0.00000
    462       8.0583      0.00000
    463       8.0646      0.00000
    464       8.1057      0.00000
    465       8.1318      0.00000
    466       8.1551      0.00000
    467       8.1738      0.00000
    468       8.2258      0.00000
    469       8.2368      0.00000
    470       8.2624      0.00000
    471       8.3191      0.00000
    472       8.3462      0.00000
    473       8.3715      0.00000
    474       8.4177      0.00000
    475       8.4236      0.00000
    476       8.4371      0.00000
    477       8.4786      0.00000
    478       8.5187      0.00000
    479       8.5334      0.00000
    480       8.5809      0.00000
    481       8.6438      0.00000
    482       8.6541      0.00000
    483       8.6918      0.00000
    484       8.7153      0.00000
    485       8.7369      0.00000
    486       8.7767      0.00000
    487       8.7978      0.00000
    488       8.8159      0.00000
    489       8.8674      0.00000
    490       8.8939      0.00000
    491       8.9284      0.00000
    492       8.9492      0.00000
    493       9.0070      0.00000
    494       9.0327      0.00000
    495       9.0582      0.00000
    496       9.0950      0.00000
    497       9.1120      0.00000
    498       9.1656      0.00000
    499       9.1877      0.00000
    500       9.2091      0.00000
    501       9.2311      0.00000
    502       9.2643      0.00000
    503       9.3013      0.00000
    504       9.3273      0.00000
    505       9.3342      0.00000
    506       9.3922      0.00000
    507       9.4232      0.00000
    508       9.4386      0.00000
    509       9.4549      0.00000
    510       9.5203      0.00000
    511       9.5418      0.00000
    512       9.5640      0.00000
    513       9.6104      0.00000
    514       9.6494      0.00000
    515       9.7035      0.00000
    516       9.7273      0.00000
    517       9.8131      0.00000
    518       9.8278      0.00000
    519       9.8390      0.00000
    520       9.8759      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
-79.979  15.818 -16.196  -0.010   0.036   0.023  -0.009   0.031
 15.818   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.196  -6.483  15.938  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.484   0.002   0.005 -63.219   0.002
  0.036  -0.006  -0.018   0.002 -72.494  -0.003   0.002 -63.213
  0.023  -0.002   0.001   0.005  -0.003 -72.471   0.005  -0.001
 -0.009   0.000  -0.003 -63.219   0.002   0.005 -55.186   0.002
  0.031  -0.005  -0.012   0.002 -63.213  -0.001   0.002 -55.169
  0.019  -0.001   0.002   0.005  -0.001 -63.207   0.005   0.001
 -0.002   0.003  -0.005   9.061  -0.005  -0.008   5.439  -0.006
  0.015  -0.005   0.026  -0.005   8.907  -0.021  -0.006   5.273
  0.006  -0.005   0.013  -0.008  -0.021   9.051  -0.009  -0.023
  0.005   0.004  -0.007   0.019  -0.001  -0.004   0.018  -0.000
  0.003   0.003  -0.004   0.050  -0.009  -0.001   0.046  -0.008
 -0.006   0.045  -0.050   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.013   0.046  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.020  -0.084  -0.001  -0.030   0.006  -0.001  -0.027
  0.019  -0.005  -0.023   0.001  -0.011  -0.030   0.000  -0.009
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.011  -0.003   0.000
 -0.010  -0.005   0.002  -0.000  -0.001  -0.002  -0.003  -0.001
 -0.007  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.131  -0.056   0.031   0.001  -0.009   0.001   0.001  -0.010
 -0.034  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.002   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.001   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.008  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.075  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.021  -0.025  -0.002  -0.023
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.833 -16.176  -0.010   0.048   0.024  -0.008   0.043
 15.833   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.176  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.540   0.005   0.024 -63.256   0.004
  0.048  -0.013   0.017   0.005 -72.455   0.004   0.004 -63.185
  0.024  -0.003   0.005   0.024   0.004 -72.496   0.020   0.004
 -0.008   0.000  -0.002 -63.256   0.004   0.020 -55.214   0.003
  0.043  -0.012   0.007   0.004 -63.185   0.004   0.003 -55.155
  0.020  -0.003   0.004   0.020   0.004 -63.219   0.017   0.003
 -0.000   0.003  -0.011   9.031   0.002   0.013   5.394   0.002
  0.056   0.010  -0.046   0.002   9.080   0.001   0.002   5.429
  0.011  -0.003   0.008   0.013   0.001   9.055   0.011  -0.001
  0.026  -0.006   0.010   0.018   0.001  -0.005   0.016   0.000
  0.005  -0.001   0.003   0.049  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.048   0.003   0.052  -0.012   0.002   0.042
  0.005  -0.000   0.010   0.001   0.015   0.046   0.000   0.012
  0.024  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.001  -0.002  -0.034   0.002  -0.001  -0.033   0.001
 -0.021   0.016  -0.057  -0.003  -0.058   0.005  -0.002  -0.051
  0.002   0.002  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.003   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.005
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.006  -0.008   0.005   0.002   0.014   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.010   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.004
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.010   0.027   0.175  -0.011  -0.001  -0.006   0.000  -0.021  -0.014  -0.202  -0.058
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.012   0.005  -0.011  -0.013  -0.005   0.002   0.000   0.000   0.042   0.069  -0.006  -0.002
  0.001  -0.164   0.002   0.012   2.360   0.057  -0.013  -0.404  -0.061   0.000   0.011   0.001  -0.007  -0.032  -0.105  -0.023
  0.000   0.010   0.000   0.005   0.057   2.017  -0.005  -0.061  -0.039   0.000   0.001   0.002   0.000  -0.004  -0.059   0.024
 -0.000   0.027  -0.000  -0.011  -0.013  -0.005   0.038   0.014   0.005  -0.001  -0.000  -0.000  -0.046  -0.075   0.006   0.002
 -0.001   0.175  -0.002  -0.013  -0.404  -0.061   0.014   0.457   0.064  -0.000  -0.012  -0.002   0.008   0.035   0.113   0.025
 -0.000  -0.011  -0.000  -0.005  -0.061  -0.039   0.005   0.064   0.068  -0.000  -0.002  -0.002  -0.000   0.004   0.064  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.012  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.042  -0.007   0.000  -0.046   0.008  -0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.014   0.000   0.069  -0.032  -0.004  -0.075   0.035   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.006  -0.105  -0.059   0.006   0.113   0.064  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.058   0.000  -0.002  -0.023   0.024   0.002   0.025  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.024  -0.014   0.024  -0.026   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.008
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.007   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.861   0.001   0.018   0.318   0.035  -0.019  -0.347  -0.038   0.001   0.010   0.001  -0.030  -0.016  -0.212  -0.046
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.018   0.000  -0.004  -0.007   0.001   0.003   0.008   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.318  -0.001  -0.007  -0.114  -0.012   0.008   0.134   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.108   0.018
  0.000   0.035  -0.000   0.001  -0.012  -0.005   0.000   0.015   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.046
  0.000  -0.019   0.000   0.003   0.008   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.005
 -0.000  -0.347   0.001   0.008   0.134   0.015  -0.010  -0.158  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.118  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.050
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.016   0.000   0.044   0.009   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.212   0.002   0.007   0.108   0.002  -0.008  -0.118  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.046   0.000   0.004   0.018   0.046  -0.005  -0.019  -0.050   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.025   0.000  -0.004   0.005   0.006   0.005  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.003  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2661: real time      0.2667
    STRESS:  cpu time      2.6557: real time      2.6634
    FORCOR:  cpu time      0.4528: real time      0.4540
    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  1030.89140  1030.89140  1030.89140
  Ewald      64.40770  -928.87597 -7094.20300  -234.67287  -535.70761 -2414.04295
  Hartree 22991.69845 22071.17642 16768.32471  -237.80912  -502.90048 -2299.23884
  E(xc)   -4579.28284 -4579.71363 -4579.63667     0.47356     0.05101     0.25668
  Local  -38490.60226-36564.76253-25082.03248   463.42621  1037.89722  4716.15045
  n-local   431.44098   435.14939   418.77030    -4.60157    -0.78771    -4.31688
  augment  3758.32338  3755.75971  3753.28911     2.22587    -0.12376    -0.20098
  Kinetic 14793.18115 14780.25030 14784.06661    10.86061     1.68196     1.41121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05795    -0.12491    -0.53003    -0.09730     0.11063     0.01868
  in kB       0.04182    -0.09013    -0.38244    -0.07021     0.07982     0.01348
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.45
      direct lattice vectors                 reciprocal lattice vectors
    13.896843584  0.033993425  0.092301896     0.071862099  0.041424764 -0.000698925
    -6.920371247 12.005011933 -0.010890728    -0.000201534  0.083182102 -0.000292085
     0.102226042  0.046919555 13.291561606    -0.000499204 -0.000219513  0.075240319

  length of vectors
    13.897191687 13.856838323 13.292037524     0.082949749  0.083182859  0.075242295


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.801E+03 0.403E+03 -.106E+04   0.802E+03 -.402E+03 0.107E+04   -.762E+00 -.517E+00 -.876E+01
   0.172E+02 -.167E+03 -.347E+03   -.657E+01 0.168E+03 0.346E+03   -.106E+02 -.891E+00 0.496E+00
   -.119E+03 -.390E+03 0.162E+02   0.124E+03 0.399E+03 -.150E+02   -.488E+01 -.880E+01 -.117E+01
   -.763E+02 0.102E+02 -.387E+03   0.700E+02 -.186E+02 0.391E+03   0.644E+01 0.844E+01 -.414E+01
   -.330E+03 0.305E+02 -.258E+03   0.319E+03 -.306E+02 0.255E+03   0.107E+02 0.112E+00 0.293E+01
   0.257E+03 -.213E+02 0.287E+03   -.266E+03 0.213E+02 -.289E+03   0.931E+01 0.178E-01 0.237E+01
   0.212E+03 -.947E+02 0.351E+03   -.221E+03 0.953E+02 -.352E+03   0.867E+01 -.566E+00 0.132E+01
   0.325E+03 0.238E+03 0.380E+03   -.320E+03 -.228E+03 -.375E+03   -.515E+01 -.101E+02 -.480E+01
   0.491E+02 0.249E+03 0.315E+03   -.447E+02 -.240E+03 -.314E+03   -.427E+01 -.955E+01 -.868E+00
   -.130E+03 -.200E+03 -.179E+03   0.124E+03 0.209E+03 0.181E+03   0.600E+01 -.850E+01 -.156E+01
   0.293E+03 0.655E+02 -.261E+03   -.289E+03 -.659E+02 0.264E+03   -.438E+01 0.262E+00 -.266E+01
   -.278E+02 -.390E+03 0.275E+03   0.313E+02 0.386E+03 -.278E+03   -.355E+01 0.398E+01 0.315E+01
   0.273E+03 0.383E+02 -.143E+03   -.272E+03 -.444E+02 0.146E+03   -.128E+01 0.610E+01 -.235E+01
   0.824E+02 -.200E+03 0.158E+03   -.936E+02 0.201E+03 -.162E+03   0.112E+02 -.115E+01 0.396E+01
   -.172E+03 -.239E+03 0.247E+03   0.181E+03 0.235E+03 -.254E+03   -.956E+01 0.430E+01 0.657E+01
   0.152E+03 -.123E+03 0.263E+03   -.162E+03 0.127E+03 -.268E+03   0.957E+01 -.439E+01 0.513E+01
   0.182E+03 -.295E+02 0.305E+03   -.182E+03 0.338E+02 -.308E+03   0.181E+00 -.432E+01 0.274E+01
   0.178E+03 -.776E+02 -.129E+03   -.182E+03 0.725E+02 0.133E+03   0.374E+01 0.516E+01 -.388E+01
   -.133E+03 0.212E+03 -.171E+03   0.132E+03 -.208E+03 0.171E+03   0.108E+01 -.365E+01 0.499E-01
   0.138E+02 -.217E+03 -.282E+03   -.116E+02 0.227E+03 0.287E+03   -.221E+01 -.983E+01 -.589E+01
   0.860E+02 0.162E+03 0.139E+03   -.847E+02 -.163E+03 -.139E+03   -.132E+01 0.757E+00 0.441E+00
   -.178E+03 0.683E+02 0.622E+02   0.177E+03 -.638E+02 -.631E+02   0.105E+01 -.458E+01 0.820E+00
   -.778E+02 -.246E+03 -.163E+03   0.791E+02 0.256E+03 0.169E+03   -.126E+01 -.109E+02 -.525E+01
   0.107E+02 0.128E+03 0.102E+03   -.115E+02 -.121E+03 -.988E+02   0.941E+00 -.663E+01 -.363E+01
   -.103E+03 0.321E+01 -.912E+02   0.102E+03 0.207E+00 0.879E+02   0.184E+01 -.361E+01 0.351E+01
   -.189E+02 -.615E+02 0.553E+02   0.174E+02 0.631E+02 -.540E+02   0.154E+01 -.161E+01 -.139E+01
   0.115E+00 0.137E+03 0.103E+03   -.321E+01 -.136E+03 -.102E+03   0.325E+01 -.125E+01 -.122E+01
   -.409E+02 0.624E+02 0.665E+02   0.424E+02 -.571E+02 -.640E+02   -.155E+01 -.554E+01 -.257E+01
   -.657E+02 -.168E+02 -.142E+03   0.607E+02 0.196E+02 0.139E+03   0.531E+01 -.297E+01 0.310E+01
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 -----------------------------------------------------------------------------------------------
   -.536E+01 0.181E+02 0.346E+01   -.739E-12 0.568E-13 0.139E-11   0.545E+01 -.180E+02 -.364E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98639      5.32355      8.80136         0.021352      0.005412      0.001173
     -1.50717     10.49723     10.45322         0.003681      0.025268      0.061648
      5.38761      6.66455      6.00956         0.022677     -0.021906     -0.037302
      1.72848      5.45188     10.38609         0.050217      0.015876     -0.002399
      8.54632      1.56091      6.10963         0.056184     -0.016765      0.021414
     -1.42386     10.72290      7.29079        -0.006934      0.030455     -0.013471
      5.38557      6.61084      2.83766         0.037755     -0.035989     -0.004282
      1.49518      5.47873      7.25560        -0.029597      0.000455     -0.004602
      8.51588      1.41800      2.99842         0.074478      0.036061     -0.079807
     -1.44506      2.69225      1.58188        -0.019255     -0.040338      0.004419
     -1.41330      5.42273     10.50696        -0.094736     -0.121935     -0.004716
      3.00731      8.22452      7.15167        -0.059748      0.044048      0.040993
      5.41329      1.54048      6.22435        -0.075570      0.028764     -0.017029
     10.87399      0.18667     11.76229        -0.000850     -0.021590     -0.016444
     10.02859      4.17350      2.80100        -0.006908     -0.000763     -0.025082
     -2.94786      8.12339      7.13433         0.026257     -0.054887     -0.066152
      4.05588      3.92354      2.74836        -0.005921      0.009283      0.033510
      5.27700      9.40621      1.66082        -0.018946      0.076580     -0.047073
     -3.69419     11.92835      1.52334        -0.011302     -0.046690     -0.002984
      1.48651     10.80928     10.63150        -0.022240     -0.008978      0.026448
      8.50704      9.31187     11.81642         0.008059      0.046340      0.021671
      1.72942      2.76141     11.71490         0.009644     -0.001534     -0.027788
      8.42818      6.72678      6.21340        -0.017924     -0.027918      0.009123
     -1.51911      5.35362      7.28120         0.054412     -0.027693      0.064366
      8.45705      9.32423      1.62524         0.004921     -0.025723      0.038996
     -3.78351     12.01561     11.66480        -0.020817      0.006669      0.005835
      5.48347      1.20964      2.99618         0.002324      0.002211      0.003529
      5.38328      9.43743     11.74762         0.030146      0.020653     -0.027559
      3.13513      8.17979     10.37989         0.012619     -0.012527     -0.010884
     10.10546      4.13408      6.06393         0.032214     -0.082118     -0.022694
     -1.29008      2.63615     11.65446        -0.014595      0.006308     -0.000615
      1.57149     10.89749      7.36934        -0.013137      0.024201     -0.022248
     -3.04692      7.95871     10.37613         0.016218      0.000900      0.059895
      1.58129      2.53217      1.66138        -0.003246      0.013905      0.027939
     10.85632      0.12058      1.72785        -0.047557      0.040433     -0.018060
      8.37962      6.71639      2.94865        -0.024590      0.033635     -0.058788
      3.78846      4.08780      5.98871         0.018567     -0.011001     -0.014021
     11.66612      1.25945      2.31772        -0.025617     -0.050212      0.001082
     -2.24690      9.13576     11.02786        -0.000927      0.044826      0.017949
      0.22466      5.83939     10.74903         0.013625      0.054172      0.045060
     -1.97664      6.65663      6.70189         0.027803     -0.027903     -0.049857
      1.81182      6.98195      6.87911         0.031251     -0.013195     -0.039136
      7.07329      2.01110      6.46237         0.009074      0.009235      0.038572
      4.89877     10.76188     11.22280         0.013304     -0.001935     -0.045775
      7.01787      9.68220      1.92693        -0.004169      0.011378      0.014477
     -4.84762     10.92361     11.51504         0.016015      0.005934     -0.002344
      8.85918      2.89756      2.57479        -0.010053      0.032981     -0.022475
      4.60077      5.26993      6.59264        -0.025265      0.033187      0.036154
      5.04232      2.52366      2.36099        -0.022381     -0.012513     -0.010601
      2.26108      9.22559     11.01677         0.001148      0.007750      0.006741
      0.16419     10.81972      6.74186         0.027595      0.007364     -0.003573
      9.24368      5.18747      6.69575        -0.001052     -0.029828      0.031855
      0.11954      2.57627     11.05010        -0.049404      0.043102     -0.004836
      2.17393      1.17706      2.08169        -0.001370     -0.006755      0.073604
      6.98875      6.66042      2.30301        -0.021215      0.011403      0.013021
     11.53760      4.06847      2.08548        -0.000171      0.024430      0.004097
     -2.58041     11.70632     10.74630        -0.015517      0.004462      0.007515
     -1.93838      3.98061     11.30858         0.059012     -0.031864      0.007878
     -2.31861      4.16419      6.58472        -0.010104      0.032006     -0.008622
      4.46405      7.90980      6.33023         0.035650     -0.055849     -0.025738
      4.87549      0.15504      7.05981         0.013947      0.030737     -0.011228
      4.58855      8.26650     11.02328        -0.010338     -0.030533     -0.011140
      4.75348      8.01216      2.46587        -0.024028     -0.044334      0.034576
      4.74181      0.02776      2.38162        -0.031544      0.017241      0.010780
     -4.52763      7.98652      6.59840        -0.042525      0.027731     -0.002769
      2.37465      4.24716     11.17995        -0.000123     -0.056016      0.033421
      2.43070      3.65933      2.23071        -0.003594      0.055155     -0.029950
      9.29278      0.09681     11.22916         0.007896      0.006380     -0.002240
      8.94539      8.16327      2.58822        -0.024747      0.006014      0.013536
      9.07274      0.29281      7.01679        -0.001939     -0.046118     -0.010043
      2.30346      4.35581      6.34683         0.030888     -0.010772     -0.014183
     -4.51362      8.16065     10.73919        -0.017607     -0.003786      0.018260
      9.36632      0.27577      2.17952         0.068281      0.012091     -0.008793
      0.17999      2.64932      2.22242         0.009352      0.001351      0.035573
     -0.14152     10.70753     11.19468         0.012953      0.001748      0.010308
     -2.53176      6.67536     10.99291         0.005673     -0.012570      0.040562
     -0.06053      5.05550      6.86944        -0.067155      0.022605      0.010670
      2.43985      9.83831      6.72613        -0.003464     -0.028793      0.006430
      4.26214      2.81569      6.64648        -0.004582      0.013071      0.005790
      6.83110      9.18414     11.38202        -0.015570     -0.007546      0.000723
      4.42090     10.78979      2.26254        -0.018459      0.034714      0.013878
      2.61168      1.34092     11.20337         0.022659     -0.054066     -0.025039
      9.28041      5.70621      2.30489         0.032074      0.002217      0.006727
      6.79640      6.64087      6.72382        -0.055747      0.006861      0.020061
      6.97507      0.98635      2.64441         0.047205      0.011790     -0.021211
     -2.09186      9.49357      6.56138         0.018479      0.011053     -0.024391
      2.67525      6.77469     10.75774         0.000447      0.011053     -0.017546
      4.72559      5.35721      2.13109         0.007768      0.029879      0.003927
     11.76653      1.55090     11.15142         0.013151      0.011170     -0.027173
     -4.49040     10.41309      1.85748        -0.009672     -0.004983      0.012261
      9.65723      2.72322      6.50410        -0.032865      0.021233      0.012974
     -1.19527      2.46624     13.16005         0.016470      0.008602      0.016204
     -1.33773     10.40320      8.87589         0.010158     -0.029373     -0.037646
     -1.70006      5.19113      8.76279         0.028243     -0.003184      0.005192
      3.30121      8.33836      8.89540        -0.016175     -0.008798     -0.051645
      5.28895      1.24138      4.49346         0.022819     -0.000713     -0.015191
      5.14046      9.26821     13.22909         0.028237      0.000051      0.053029
     -3.28045     12.05571     13.10336        -0.040301      0.039335      0.020334
     10.22295      4.24241      4.57911        -0.007285      0.016194      0.037429
      5.50314      6.38963      4.42691        -0.010430      0.013883      0.010882
     -2.83832      7.98778      8.89087         0.017413      0.008592     -0.045791
      1.80410      5.15468      8.78630         0.018323     -0.016932      0.002185
      3.93370      4.03270      4.49799        -0.007784     -0.008127      0.006471
     10.90158      0.10895      0.21926         0.008693     -0.007084     -0.003579
      8.61948      8.81373      0.20411        -0.011403     -0.003714     -0.021634
      8.76785      1.14707      4.57319        -0.036932      0.023733      0.013342
      1.50617     10.77087      8.86063         0.005470     -0.015511     -0.029623
      1.58560      2.61836      0.14646         0.006269     -0.049404     -0.032016
      8.35302      6.61819      4.43648         0.006314     -0.003403      0.005295
 -----------------------------------------------------------------------------------
    total drift:                                0.093669      0.009421     -0.180731


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.11337047 eV

  energy  without entropy=    -1006.11337047  energy(sigma->0) =    -1006.11337047
 
 d Force = 0.1835765E-02[ 0.126E-02, 0.241E-02]  d Energy = 0.1741523E-02 0.942E-04
 d Force = 0.2349949E+02[ 0.236E+02, 0.234E+02]  d Ewald  = 0.2687541E+02-0.338E+01


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


    POTLOK:  cpu time      2.3529: real time      2.3596


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


 stress matrix after NEB project (eV)
      0.05795     -0.09720      0.01868
     -0.09730     -0.12491      0.11312
      0.01882      0.11063     -0.53003
  FORCES: max atom, RMS     0.154483    0.050203
  FORCE total and by dimension    0.524137    0.121935
  Stress total and by dimension    0.586977    0.530026


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


    WAVPRE:  cpu time      0.0189: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43124.91 KBytes
  max/ min on nodes  :       1524.84        915.76

    ORTHCH:  cpu time      0.1738: real time      0.1743
    POTLOK:  cpu time      2.3356: real time      2.3422
    EDDIAG:  cpu time      0.5326: real time      0.5341
     LOOP+:  cpu time    504.3300: real time    505.7976


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.5785: real time      2.5858
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5859: real time      2.5932

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) : 0.1627400E+00  (-0.1904524E+01)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2026301 magnetization       0.0173619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61801.72010420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11410135
  PAW double counting   =     84684.98295829   -92118.58807055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21578.33677372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.95063057 eV

  energy without entropy =    -1005.95063057  energy(sigma->0) =    -1005.95063057


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




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


    TRIAL :  cpu time      3.1106: real time      3.1199
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1120: real time      3.1213

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1710728E+00  (-0.1710726E+00)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2026301 magnetization       0.0173619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61801.72010420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11410135
  PAW double counting   =     84684.98295829   -92118.58807055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21578.50784657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12170342 eV

  energy without entropy =    -1006.12170342  energy(sigma->0) =    -1006.12170342


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




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


    TRIAL :  cpu time      3.0260: real time      3.0347
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0270: real time      3.0361

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.5144061E-02  (-0.5144061E-02)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2026301 magnetization       0.0173619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61801.72010420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11410135
  PAW double counting   =     84684.98295829   -92118.58807055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21578.51299063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12684748 eV

  energy without entropy =    -1006.12684748  energy(sigma->0) =    -1006.12684748


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1790: real time      3.1879
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1801: real time      3.1892

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.4878515E-03  (-0.4878508E-03)
 number of electron     771.0000007 magnetization      -1.0000000
 augmentation part      164.2026301 magnetization       0.0173619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61801.72010420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11410135
  PAW double counting   =     84684.98295829   -92118.58807055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21578.51347848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12733533 eV

  energy without entropy =    -1006.12733533  energy(sigma->0) =    -1006.12733533


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0975: real time      3.1063
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      3.2357: real time      3.2451

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.6572402E-04  (-0.6572323E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1995474 magnetization       0.0166381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61801.72010420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11410135
  PAW double counting   =     84684.98295829   -92118.58807055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21578.51354420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12740106 eV

  energy without entropy =    -1006.12740106  energy(sigma->0) =    -1006.12740106


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4222
    SETDIJ:  cpu time      1.7802: real time      1.7849
    TRIAL :  cpu time      1.7759: real time      1.7812
    CORREC:  cpu time      3.1408: real time      3.1498
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.2739: real time      7.2951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2819861E-01  (-0.1980023E-02)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2113306 magnetization       0.0163489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61760.98411084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.10563193
  PAW double counting   =     84719.35224549   -92154.04762210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.12260518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09920244 eV

  energy without entropy =    -1006.09920244  energy(sigma->0) =    -1006.09920244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4188
    SETDIJ:  cpu time      1.8958: real time      1.9010
    TRIAL :  cpu time      1.8051: real time      1.8106
    CORREC:  cpu time     12.7996: real time     12.8362
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time     17.0568: real time     17.1059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963671E-02  (-0.6481852E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2284440 magnetization       0.0160826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61763.83682327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23416700
  PAW double counting   =     84720.63726994   -92156.34705034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.38598771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10116612 eV

  energy without entropy =    -1006.10116612  energy(sigma->0) =    -1006.10116612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4220
    SETDIJ:  cpu time      1.9008: real time      1.9061
    TRIAL :  cpu time      1.7058: real time      1.7111
    CORREC:  cpu time      3.1529: real time      3.1619
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3276: real time      7.3492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5707182E-02  (-0.5163051E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2302100 magnetization       0.0164680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61775.41262542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94592419
  PAW double counting   =     84702.83354972   -92137.90857878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.16240127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10687330 eV

  energy without entropy =    -1006.10687330  energy(sigma->0) =    -1006.10687330


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4398: real time      0.4410
    SETDIJ:  cpu time      1.8451: real time      1.8502
    TRIAL :  cpu time      1.8279: real time      1.8334
    CORREC:  cpu time      3.2552: real time      3.2650
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.5157: real time      7.5378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5473320E-03  (-0.8588947E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2571413 magnetization       0.0173757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61775.58258568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97638400
  PAW double counting   =     84699.67452690   -92134.33257330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.44043080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10742063 eV

  energy without entropy =    -1006.10742063  energy(sigma->0) =    -1006.10742063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5036: real time      0.5051
    SETDIJ:  cpu time      1.9786: real time      1.9841
    TRIAL :  cpu time      1.8975: real time      1.9033
    CORREC:  cpu time      3.2729: real time      3.2823
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.7912: real time      7.8141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8173771E-03  (-0.4253359E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2609041 magnetization       0.0171861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61778.37846906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12440875
  PAW double counting   =     84695.94832091   -92131.31478627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.08497060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10823801 eV

  energy without entropy =    -1006.10823801  energy(sigma->0) =    -1006.10823801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4181
    SETDIJ:  cpu time      1.8497: real time      1.8546
    TRIAL :  cpu time      1.7004: real time      1.7056
    CORREC:  cpu time      3.1434: real time      3.1522
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2492: real time      7.2698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4217195E-03  (-0.1954078E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2531510 magnetization       0.0168006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.41747369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18081605
  PAW double counting   =     84693.95981338   -92129.20730955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.22176417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10865973 eV

  energy without entropy =    -1006.10865973  energy(sigma->0) =    -1006.10865973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8616: real time      1.8668
    TRIAL :  cpu time      1.6973: real time      1.7021
    CORREC:  cpu time      3.1800: real time      3.1893
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.3294: real time      7.3508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1695793E-03  (-0.1993462E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2406040 magnetization       0.0164361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.64780813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19146783
  PAW double counting   =     84693.68432515   -92128.58980246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34426995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10882931 eV

  energy without entropy =    -1006.10882931  energy(sigma->0) =    -1006.10882931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4508
    SETDIJ:  cpu time      1.8509: real time      1.8561
    TRIAL :  cpu time      1.8724: real time      1.8779
    CORREC:  cpu time      3.1612: real time      3.1704
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.4784: real time      7.5000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856100E-03  (-0.1139720E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2365731 magnetization       0.0167786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.92428781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19899982
  PAW double counting   =     84694.18367040   -92128.72323987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.44141572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10901492 eV

  energy without entropy =    -1006.10901492  energy(sigma->0) =    -1006.10901492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4568
    SETDIJ:  cpu time      1.9301: real time      1.9354
    TRIAL :  cpu time      1.9497: real time      1.9556
    CORREC:  cpu time      3.2911: real time      3.3002
    CHARGE:  cpu time      0.1489: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.7762: real time      7.7987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162725E-03  (-0.2183480E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2250439 magnetization       0.0173769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.75935845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18715705
  PAW double counting   =     84694.50561287   -92129.00406807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.63573285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10913119 eV

  energy without entropy =    -1006.10913119  energy(sigma->0) =    -1006.10913119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4304
    SETDIJ:  cpu time      1.8634: real time      1.8684
    TRIAL :  cpu time      1.7106: real time      1.7159
    CORREC:  cpu time      3.1246: real time      3.1335
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2660: real time      7.2868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081113E-03  (-0.2279184E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2116059 magnetization       0.0174415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.30681497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15295844
  PAW double counting   =     84695.43217430   -92129.86100252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.12391281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10933930 eV

  energy without entropy =    -1006.10933930  energy(sigma->0) =    -1006.10933930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      1.8671: real time      1.8723
    TRIAL :  cpu time      1.7065: real time      1.7114
    CORREC:  cpu time      3.1569: real time      3.1661
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2148529E-03  (-0.1449738E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2056042 magnetization       0.0169858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61778.68568895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10839620
  PAW double counting   =     84696.06877703   -92130.40204833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.79624837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10955415 eV

  energy without entropy =    -1006.10955415  energy(sigma->0) =    -1006.10955415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4421
    SETDIJ:  cpu time      1.8551: real time      1.8602
    TRIAL :  cpu time      1.9066: real time      1.9123
    CORREC:  cpu time     12.8462: real time     12.8848
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time     17.1869: real time     17.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414173E-03  (-0.2845660E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2011528 magnetization       0.0152313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61778.39434358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08711735
  PAW double counting   =     84695.71723459   -92130.01257530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.10438688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10969557 eV

  energy without entropy =    -1006.10969557  energy(sigma->0) =    -1006.10969557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4209
    SETDIJ:  cpu time      1.8778: real time      1.8830
    TRIAL :  cpu time      1.7062: real time      1.7113
    CORREC:  cpu time      3.1789: real time      3.1882
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3225: real time      7.3439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5137982E-03  (-0.7609749E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1993863 magnetization       0.0158617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61778.60440965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09549714
  PAW double counting   =     84690.22921787   -92124.40020582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.02653958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10918177 eV

  energy without entropy =    -1006.10918177  energy(sigma->0) =    -1006.10918177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4405: real time      0.4418
    SETDIJ:  cpu time      1.8576: real time      1.8628
    TRIAL :  cpu time      1.7104: real time      1.7154
    CORREC:  cpu time      3.1398: real time      3.1487
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2864: real time      7.3078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7535932E-03  (-0.1540880E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1975498 magnetization       0.0167121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61778.72853955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10593862
  PAW double counting   =     84689.94530797   -92123.98425136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.04564929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10993536 eV

  energy without entropy =    -1006.10993536  energy(sigma->0) =    -1006.10993536


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4224: real time      0.4234
    SETDIJ:  cpu time      1.8621: real time      1.8673
    TRIAL :  cpu time      1.8751: real time      1.8807
    CORREC:  cpu time      3.3809: real time      3.3905
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.6926: real time      7.7146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395137E-03  (-0.4283243E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1970231 magnetization       0.0170238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.11991809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13122234
  PAW double counting   =     84689.61780977   -92123.51432619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.82212097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11007488 eV

  energy without entropy =    -1006.11007488  energy(sigma->0) =    -1006.11007488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4455
    SETDIJ:  cpu time      1.8640: real time      1.8691
    TRIAL :  cpu time      1.9443: real time      1.9500
    CORREC:  cpu time      3.2381: real time      3.2473
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.6293: real time      7.6514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2746200E-04  (-0.2902530E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1974057 magnetization       0.0169780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.46167897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15234410
  PAW double counting   =     84689.38627232   -92123.21522597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.56907209
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11010234 eV

  energy without entropy =    -1006.11010234  energy(sigma->0) =    -1006.11010234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4259
    SETDIJ:  cpu time      1.8856: real time      1.8909
    TRIAL :  cpu time      1.7015: real time      1.7067
    CORREC:  cpu time      3.1512: real time      3.1604
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3018: real time      7.3232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2871679E-04  (-0.1691475E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1979556 magnetization       0.0169775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.75409462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17084087
  PAW double counting   =     84689.13913221   -92122.92986245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.33340532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11013106 eV

  energy without entropy =    -1006.11013106  energy(sigma->0) =    -1006.11013106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4216
    SETDIJ:  cpu time      1.8644: real time      1.8696
    TRIAL :  cpu time      1.7087: real time      1.7136
    CORREC:  cpu time      3.1987: real time      3.2077
    CHARGE:  cpu time      0.1392: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3324: real time      7.3537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1532504E-04  (-0.1413522E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1985520 magnetization       0.0169754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61779.96656032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18403235
  PAW double counting   =     84688.99456376   -92122.76929993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.15014051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11014638 eV

  energy without entropy =    -1006.11014638  energy(sigma->0) =    -1006.11014638


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4200
    SETDIJ:  cpu time      1.8785: real time      1.8835
    TRIAL :  cpu time      1.8267: real time      1.8322
    CORREC:  cpu time      3.2207: real time      3.2298
    CHARGE:  cpu time      0.1593: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.5053: real time      7.5267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1412031E-04  (-0.9195804E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1990329 magnetization       0.0169777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.15998925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19617594
  PAW double counting   =     84688.86755473   -92122.62607669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.98508350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11016050 eV

  energy without entropy =    -1006.11016050  energy(sigma->0) =    -1006.11016050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4792: real time      0.4806
    SETDIJ:  cpu time      1.8889: real time      1.8941
    TRIAL :  cpu time      1.9886: real time      1.9945
    CORREC:  cpu time      3.2469: real time      3.2562
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.7419: real time      7.7644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8195624E-05  (-0.7046783E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1993980 magnetization       0.0169671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.30123427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20477929
  PAW double counting   =     84688.81194555   -92122.56345295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.85946457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11016870 eV

  energy without entropy =    -1006.11016870  energy(sigma->0) =    -1006.11016870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4199
    SETDIJ:  cpu time      1.8855: real time      1.8908
    TRIAL :  cpu time      1.7067: real time      1.7117
    CORREC:  cpu time      3.1304: real time      3.1394
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2806: real time      7.3015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6417380E-05  (-0.5097615E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1997051 magnetization       0.0169618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.41521923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21188174
  PAW double counting   =     84688.76860644   -92122.50887743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.76382489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017512 eV

  energy without entropy =    -1006.11017512  energy(sigma->0) =    -1006.11017512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8826: real time      1.8870
    TRIAL :  cpu time      1.7234: real time      1.7279
    CORREC:  cpu time      3.1663: real time      3.1753
    CHARGE:  cpu time      0.1542: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.3482: real time      7.3682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4219721E-05  (-0.4176192E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1998849 magnetization       0.0169461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.51167322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21762049
  PAW double counting   =     84688.76337156   -92122.49919509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.67756134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017934 eV

  energy without entropy =    -1006.11017934  energy(sigma->0) =    -1006.11017934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4194
    SETDIJ:  cpu time      1.8851: real time      1.8903
    TRIAL :  cpu time      1.8675: real time      1.8732
    CORREC:  cpu time      3.1812: real time      3.1902
    CHARGE:  cpu time      0.1567: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.5100: real time      7.5317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3590671E-05  (-0.2770725E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2000369 magnetization       0.0169394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.58483986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22217360
  PAW double counting   =     84688.75782758   -92122.48309895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.61950356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018293 eV

  energy without entropy =    -1006.11018293  energy(sigma->0) =    -1006.11018293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4778: real time      0.4792
    SETDIJ:  cpu time      1.8674: real time      1.8724
    TRIAL :  cpu time      1.8842: real time      1.8899
    CORREC:  cpu time      3.2367: real time      3.2465
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.6058: real time      7.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1785302E-05  (-0.2093088E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2000919 magnetization       0.0169279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.64655625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22575629
  PAW double counting   =     84688.77646568   -92122.49859749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.56451120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018471 eV

  energy without entropy =    -1006.11018471  energy(sigma->0) =    -1006.11018471


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4212
    SETDIJ:  cpu time      1.8840: real time      1.8892
    TRIAL :  cpu time      1.7042: real time      1.7094
    CORREC:  cpu time      3.1572: real time      3.1662
    CHARGE:  cpu time      0.1383: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3052: real time      7.3264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073320E-05  (-0.1604054E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2001423 magnetization       0.0169209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.68886098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22835900
  PAW double counting   =     84688.78972347   -92122.50422287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.53244266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018578 eV

  energy without entropy =    -1006.11018578  energy(sigma->0) =    -1006.11018578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4204
    SETDIJ:  cpu time      1.8711: real time      1.8761
    TRIAL :  cpu time      1.7095: real time      1.7149
    CORREC:  cpu time      3.2098: real time      3.2189
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3484: real time      7.3700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4249305E-06  (-0.1424926E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2001516 magnetization       0.0169116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.72719777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23058863
  PAW double counting   =     84688.81260151   -92122.52321787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.50021898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018621 eV

  energy without entropy =    -1006.11018621  energy(sigma->0) =    -1006.11018621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4201
    SETDIJ:  cpu time      1.8823: real time      1.8876
    TRIAL :  cpu time      1.9457: real time      1.9515
    CORREC:  cpu time      3.2307: real time      3.2398
    CHARGE:  cpu time      0.1542: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.6331: real time      7.6551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2863526E-06  (-0.1264795E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2001537 magnetization       0.0169039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.75778080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23242276
  PAW double counting   =     84688.83402450   -92122.53901591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.47709531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018650 eV

  energy without entropy =    -1006.11018650  energy(sigma->0) =    -1006.11018650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4701: real time      0.4715
    SETDIJ:  cpu time      1.8833: real time      1.8884
    TRIAL :  cpu time      1.8955: real time      1.9014
    CORREC:  cpu time      3.2378: real time      3.2475
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.6255: real time      7.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645822E-06  (-0.1154617E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2001342 magnetization       0.0168964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.78646688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23409790
  PAW double counting   =     84688.85943559   -92122.55998218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.45452934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018666 eV

  energy without entropy =    -1006.11018666  energy(sigma->0) =    -1006.11018666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4212
    SETDIJ:  cpu time      1.8790: real time      1.8843
    TRIAL :  cpu time      1.8410: real time      1.8461
    CORREC:  cpu time      3.1435: real time      3.1526
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4221: real time      7.4433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144363E-06  (-0.1039018E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2001082 magnetization       0.0168915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.81091533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23554522
  PAW double counting   =     84688.88467805   -92122.58016145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.43659153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018677 eV

  energy without entropy =    -1006.11018677  energy(sigma->0) =    -1006.11018677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4208
    SETDIJ:  cpu time      1.8788: real time      1.8840
    TRIAL :  cpu time      1.7062: real time      1.7111
    CORREC:  cpu time      3.1595: real time      3.1684
    CHARGE:  cpu time      0.1389: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3040: real time      7.3253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2836168E-07  (-0.9500928E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2000679 magnetization       0.0168885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.83332017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23684986
  PAW double counting   =     84688.91144353   -92122.60252085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.41989742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018680 eV

  energy without entropy =    -1006.11018680  energy(sigma->0) =    -1006.11018680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4215
    SETDIJ:  cpu time      1.8838: real time      1.8890
    TRIAL :  cpu time      1.8926: real time      1.8982
    CORREC:  cpu time      3.2855: real time      3.2949
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.6301: real time      7.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3089372E-07  (-0.8630482E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.2000226 magnetization       0.0168888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.85259021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23798276
  PAW double counting   =     84688.93758354   -92122.62396242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.40645869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018677 eV

  energy without entropy =    -1006.11018677  energy(sigma->0) =    -1006.11018677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4857
    SETDIJ:  cpu time      1.8729: real time      1.8781
    TRIAL :  cpu time      1.8846: real time      1.8898
    CORREC:  cpu time      3.2689: real time      3.2784
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.6492: real time      7.6712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9994255E-07  (-0.7984484E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1999658 magnetization       0.0168912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.87025333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23900698
  PAW double counting   =     84688.96412608   -92122.64626210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.39406256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018667 eV

  energy without entropy =    -1006.11018667  energy(sigma->0) =    -1006.11018667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4212
    SETDIJ:  cpu time      1.8785: real time      1.8837
    TRIAL :  cpu time      1.7013: real time      1.7063
    CORREC:  cpu time      3.1622: real time      3.1721
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3004: real time      7.3223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1467997E-06  (-0.7364046E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1999050 magnetization       0.0168956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.88561571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23990660
  PAW double counting   =     84688.98972369   -92122.66735385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.38410551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018653 eV

  energy without entropy =    -1006.11018653  energy(sigma->0) =    -1006.11018653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4210
    SETDIJ:  cpu time      1.8704: real time      1.8754
    TRIAL :  cpu time      1.7098: real time      1.7150
    CORREC:  cpu time      3.1684: real time      3.1774
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3098: real time      7.3311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2044253E-06  (-0.6953260E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1998339 magnetization       0.0169008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.89998203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24073608
  PAW double counting   =     84689.01538282   -92122.68885515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.37472630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018632 eV

  energy without entropy =    -1006.11018632  energy(sigma->0) =    -1006.11018632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4233: real time      0.4246
    SETDIJ:  cpu time      1.8829: real time      1.8882
    TRIAL :  cpu time      1.8452: real time      1.8503
    CORREC:  cpu time      3.2389: real time      3.2479
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5440: real time      7.5653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2292945E-06  (-0.6463896E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1997618 magnetization       0.0169068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.91266907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24147835
  PAW double counting   =     84689.04013700   -92122.70912085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.36726978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018609 eV

  energy without entropy =    -1006.11018609  energy(sigma->0) =    -1006.11018609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4817
    SETDIJ:  cpu time      1.8662: real time      1.8712
    TRIAL :  cpu time      1.8580: real time      1.8637
    CORREC:  cpu time      3.3168: real time      3.3264
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.6624: real time      7.6846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2502056E-06  (-0.6032588E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1996827 magnetization       0.0169120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.92484265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24217770
  PAW double counting   =     84689.06486229   -92122.72975766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.35988379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018584 eV

  energy without entropy =    -1006.11018584  energy(sigma->0) =    -1006.11018584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4263
    SETDIJ:  cpu time      1.8598: real time      1.8650
    TRIAL :  cpu time      1.7011: real time      1.7062
    CORREC:  cpu time      3.1290: real time      3.1379
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2534: real time      7.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2593151E-06  (-0.5416571E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1996098 magnetization       0.0169166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.93526547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24278928
  PAW double counting   =     84689.08786241   -92122.74836447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.35446558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018558 eV

  energy without entropy =    -1006.11018558  energy(sigma->0) =    -1006.11018558


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4210
    SETDIJ:  cpu time      1.8835: real time      1.8888
    TRIAL :  cpu time      1.7052: real time      1.7104
    CORREC:  cpu time      3.1821: real time      3.1911
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.3440: real time      7.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3130990E-06  (-0.4977024E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1995325 magnetization       0.0169196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.94533557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24336269
  PAW double counting   =     84689.11017511   -92122.76699526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34865049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018527 eV

  energy without entropy =    -1006.11018527  energy(sigma->0) =    -1006.11018527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4260
    SETDIJ:  cpu time      1.8763: real time      1.8815
    TRIAL :  cpu time      1.9285: real time      1.9344
    CORREC:  cpu time      3.3523: real time      3.3617
    CHARGE:  cpu time      0.1682: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.7518: real time      7.7742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3481109E-06  (-0.4509441E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1994621 magnetization       0.0169218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.95357450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24384733
  PAW double counting   =     84689.13012867   -92122.78294928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34489539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018492 eV

  energy without entropy =    -1006.11018492  energy(sigma->0) =    -1006.11018492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4720
    SETDIJ:  cpu time      1.8883: real time      1.8934
    TRIAL :  cpu time      1.8771: real time      1.8818
    CORREC:  cpu time      3.2631: real time      3.2727
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.6388: real time      7.6602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4067115E-06  (-0.4276951E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1993864 magnetization       0.0169229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.96188024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24431743
  PAW double counting   =     84689.14969861   -92122.79921388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34036470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018451 eV

  energy without entropy =    -1006.11018451  energy(sigma->0) =    -1006.11018451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4222
    SETDIJ:  cpu time      1.8729: real time      1.8781
    TRIAL :  cpu time      1.7055: real time      1.7106
    CORREC:  cpu time      3.1415: real time      3.1504
    CHARGE:  cpu time      0.1374: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2795: real time      7.3005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4301983E-06  (-0.4041828E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1993139 magnetization       0.0169237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.96892026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24472957
  PAW double counting   =     84689.16767019   -92122.81350584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33741601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018408 eV

  energy without entropy =    -1006.11018408  energy(sigma->0) =    -1006.11018408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4253
    SETDIJ:  cpu time      1.8921: real time      1.8971
    TRIAL :  cpu time      1.7078: real time      1.7130
    CORREC:  cpu time      3.1828: real time      3.1917
    CHARGE:  cpu time      0.1530: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.3609: real time      7.3822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4538015E-06  (-0.3919695E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1992370 magnetization       0.0169241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.97620537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24514315
  PAW double counting   =     84689.18571898   -92122.82828160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33381705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018363 eV

  energy without entropy =    -1006.11018363  energy(sigma->0) =    -1006.11018363


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4252
    SETDIJ:  cpu time      1.8889: real time      1.8941
    TRIAL :  cpu time      1.8246: real time      1.8301
    CORREC:  cpu time      3.2979: real time      3.3071
    CHARGE:  cpu time      0.1546: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.5915: real time      7.6131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4491449E-06  (-0.3769385E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1991613 magnetization       0.0169244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.98277260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24552443
  PAW double counting   =     84689.20292749   -92122.84195236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.33116841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018318 eV

  energy without entropy =    -1006.11018318  energy(sigma->0) =    -1006.11018318


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  49)  ---------------------------------------


    POTLOK:  cpu time      0.5025: real time      0.5040
    SETDIJ:  cpu time      1.8933: real time      1.8986
    TRIAL :  cpu time      1.9355: real time      1.9409
    CORREC:  cpu time      3.2481: real time      3.2575
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.7194: real time      7.7415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4441245E-06  (-0.3672339E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1990831 magnetization       0.0169246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.98943603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24590462
  PAW double counting   =     84689.22011243   -92122.85580791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.32821411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018274 eV

  energy without entropy =    -1006.11018274  energy(sigma->0) =    -1006.11018274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4196
    SETDIJ:  cpu time      1.8767: real time      1.8819
    TRIAL :  cpu time      1.7084: real time      1.7135
    CORREC:  cpu time      3.1448: real time      3.1549
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2872: real time      7.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4251342E-06  (-0.3549307E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1990055 magnetization       0.0169248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61780.99570021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24626615
  PAW double counting   =     84689.23675645   -92122.86899114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.32577182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018231 eV

  energy without entropy =    -1006.11018231  energy(sigma->0) =    -1006.11018231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8768: real time      1.8817
    TRIAL :  cpu time      1.7032: real time      1.7085
    CORREC:  cpu time      3.1733: real time      3.1822
    CHARGE:  cpu time      0.1562: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.3297: real time      7.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4088361E-06  (-0.3426775E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1989275 magnetization       0.0169250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.00192374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24662230
  PAW double counting   =     84689.25318263   -92122.88206238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.32325897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018190 eV

  energy without entropy =    -1006.11018190  energy(sigma->0) =    -1006.11018190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8841: real time      1.8893
    TRIAL :  cpu time      1.8368: real time      1.8422
    CORREC:  cpu time      3.2886: real time      3.2978
    CHARGE:  cpu time      0.1599: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.6322: real time      7.6539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3878522E-06  (-0.3269392E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1988513 magnetization       0.0169253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.00785452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24696329
  PAW double counting   =     84689.26908131   -92122.89459332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.32103653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018152 eV

  energy without entropy =    -1006.11018152  energy(sigma->0) =    -1006.11018152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4784
    SETDIJ:  cpu time      1.8727: real time      1.8779
    TRIAL :  cpu time      1.8433: real time      1.8486
    CORREC:  cpu time      3.2394: real time      3.2490
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5724: real time      7.5942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3684545E-06  (-0.3098471E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1987769 magnetization       0.0169256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.01358987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24729174
  PAW double counting   =     84689.28448895   -92122.90674800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.31888224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018115 eV

  energy without entropy =    -1006.11018115  energy(sigma->0) =    -1006.11018115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4214
    SETDIJ:  cpu time      1.8856: real time      1.8908
    TRIAL :  cpu time      1.8011: real time      1.8065
    CORREC:  cpu time      3.1462: real time      3.1552
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3921: real time      7.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3561436E-06  (-0.2918849E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1987051 magnetization       0.0169260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.01901431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24760273
  PAW double counting   =     84689.29922659   -92122.91832510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.31692896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018079 eV

  energy without entropy =    -1006.11018079  energy(sigma->0) =    -1006.11018079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4213
    SETDIJ:  cpu time      1.8850: real time      1.8900
    TRIAL :  cpu time      1.7054: real time      1.7106
    CORREC:  cpu time      3.1583: real time      3.1672
    CHARGE:  cpu time      0.1532: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.3230: real time      7.3444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3527384E-06  (-0.2747521E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1986357 magnetization       0.0169264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.02416200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24789736
  PAW double counting   =     84689.31328538   -92122.92935657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.31510287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018044 eV

  energy without entropy =    -1006.11018044  energy(sigma->0) =    -1006.11018044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4281
    SETDIJ:  cpu time      1.8971: real time      1.9024
    TRIAL :  cpu time      1.8900: real time      1.8956
    CORREC:  cpu time      3.2745: real time      3.2838
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.6411: real time      7.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3501773E-06  (-0.2599600E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1985685 magnetization       0.0169268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.02902192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24817562
  PAW double counting   =     84689.32665293   -92122.93981462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.31343037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11018009 eV

  energy without entropy =    -1006.11018009  energy(sigma->0) =    -1006.11018009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4690: real time      0.4705
    SETDIJ:  cpu time      1.8848: real time      1.8900
    TRIAL :  cpu time      1.9036: real time      1.9089
    CORREC:  cpu time      3.2642: real time      3.2738
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.6602: real time      7.6824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3453752E-06  (-0.2470112E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1985032 magnetization       0.0169273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.03364908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24844027
  PAW double counting   =     84689.33946092   -92122.94982459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.31186552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017974 eV

  energy without entropy =    -1006.11017974  energy(sigma->0) =    -1006.11017974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4227
    SETDIJ:  cpu time      1.8789: real time      1.8841
    TRIAL :  cpu time      1.7087: real time      1.7347
    CORREC:  cpu time      3.1269: real time      3.1360
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2749: real time      7.3168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3369205E-06  (-0.2348935E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1984402 magnetization       0.0169278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.03806696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24869288
  PAW double counting   =     84689.35176003   -92122.95942198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.31040164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017941 eV

  energy without entropy =    -1006.11017941  energy(sigma->0) =    -1006.11017941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4195
    SETDIJ:  cpu time      1.8773: real time      1.8823
    TRIAL :  cpu time      1.7138: real time      1.7190
    CORREC:  cpu time      3.1637: real time      3.1726
    CHARGE:  cpu time      0.1549: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.3289: real time      7.3503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3254245E-06  (-0.2234661E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1983793 magnetization       0.0169285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.04229309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24893422
  PAW double counting   =     84689.36361585   -92122.96867487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30901945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017908 eV

  energy without entropy =    -1006.11017908  energy(sigma->0) =    -1006.11017908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8660: real time      1.8712
    TRIAL :  cpu time      1.9566: real time      1.9625
    CORREC:  cpu time      3.2155: real time      3.2247
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.6634: real time      7.6856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3126479E-06  (-0.2125200E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1983206 magnetization       0.0169291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.04632961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24916444
  PAW double counting   =     84689.37505915   -92122.97761218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30771883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017877 eV

  energy without entropy =    -1006.11017877  energy(sigma->0) =    -1006.11017877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4931: real time      0.4945
    SETDIJ:  cpu time      1.8985: real time      1.9037
    TRIAL :  cpu time      1.8608: real time      1.8662
    CORREC:  cpu time      3.2615: real time      3.2710
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.6534: real time      7.6754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3011519E-06  (-0.2024030E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1982640 magnetization       0.0169299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.05018932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24938435
  PAW double counting   =     84689.38608227   -92122.98622513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30648890
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017847 eV

  energy without entropy =    -1006.11017847  energy(sigma->0) =    -1006.11017847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4202
    SETDIJ:  cpu time      1.9054: real time      1.9108
    TRIAL :  cpu time      1.7055: real time      1.7105
    CORREC:  cpu time      3.2211: real time      3.2303
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3896: real time      7.4106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2919114E-06  (-0.1936149E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1982094 magnetization       0.0169307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.05387991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24959439
  PAW double counting   =     84689.39672380   -92122.99454817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30532654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017817 eV

  energy without entropy =    -1006.11017817  energy(sigma->0) =    -1006.11017817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4372
    SETDIJ:  cpu time      1.8713: real time      1.8765
    TRIAL :  cpu time      1.7087: real time      1.7137
    CORREC:  cpu time      3.1659: real time      3.1752
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3299: real time      7.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2810848E-06  (-0.1857135E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1981567 magnetization       0.0169315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.05742319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24979567
  PAW double counting   =     84689.40704259   -92123.00263041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30422081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017789 eV

  energy without entropy =    -1006.11017789  energy(sigma->0) =    -1006.11017789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4301
    SETDIJ:  cpu time      1.8931: real time      1.8982
    TRIAL :  cpu time      1.8576: real time      1.8632
    CORREC:  cpu time      3.2632: real time      3.2726
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.6137: real time      7.6357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2700253E-06  (-0.1784222E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1981060 magnetization       0.0169324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.06083099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24998889
  PAW double counting   =     84689.41706467   -92123.01049551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30316295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017762 eV

  energy without entropy =    -1006.11017762  energy(sigma->0) =    -1006.11017762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4796
    SETDIJ:  cpu time      1.8757: real time      1.8809
    TRIAL :  cpu time      1.8800: real time      1.8857
    CORREC:  cpu time      3.2569: real time      3.2661
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.6292: real time      7.6511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2585584E-06  (-0.1707735E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1980572 magnetization       0.0169334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.06411273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25017460
  PAW double counting   =     84689.42681295   -92123.01816267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30214777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017736 eV

  energy without entropy =    -1006.11017736  energy(sigma->0) =    -1006.11017736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4213
    SETDIJ:  cpu time      1.8948: real time      1.9012
    TRIAL :  cpu time      1.8708: real time      1.8768
    CORREC:  cpu time      3.1875: real time      3.1964
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5118: real time      7.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2477027E-06  (-0.1632616E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1980103 magnetization       0.0169343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.06725853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25035243
  PAW double counting   =     84689.43620897   -92123.02555734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30118090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017712 eV

  energy without entropy =    -1006.11017712  energy(sigma->0) =    -1006.11017712


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4212
    SETDIJ:  cpu time      1.8848: real time      1.8900
    TRIAL :  cpu time      1.7039: real time      1.7111
    CORREC:  cpu time      3.1775: real time      3.1867
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.3404: real time      7.3642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2382585E-06  (-0.1564074E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1979653 magnetization       0.0169352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.07026907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25052241
  PAW double counting   =     84689.44526175   -92123.03268821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30026202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017688 eV

  energy without entropy =    -1006.11017688  energy(sigma->0) =    -1006.11017688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4263
    SETDIJ:  cpu time      1.8776: real time      1.8828
    TRIAL :  cpu time      1.9202: real time      1.9258
    CORREC:  cpu time      3.1763: real time      3.1852
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.5539: real time      7.5753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2286397E-06  (-0.1494620E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1979221 magnetization       0.0169362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.07315712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25068527
  PAW double counting   =     84689.45400088   -92123.03957932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29938462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017665 eV

  energy without entropy =    -1006.11017665  energy(sigma->0) =    -1006.11017665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4745: real time      0.4759
    SETDIJ:  cpu time      1.8849: real time      1.8895
    TRIAL :  cpu time      1.8187: real time      1.8235
    CORREC:  cpu time      3.2302: real time      3.2394
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.5476: real time      7.5680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2193847E-06  (-0.1427033E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1978805 magnetization       0.0169372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.07592233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25084103
  PAW double counting   =     84689.46242121   -92123.04622400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29855061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017643 eV

  energy without entropy =    -1006.11017643  energy(sigma->0) =    -1006.11017643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4215
    SETDIJ:  cpu time      1.8821: real time      1.8873
    TRIAL :  cpu time      1.9137: real time      1.9195
    CORREC:  cpu time      3.2186: real time      3.2278
    CHARGE:  cpu time      0.1372: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.5729: real time      7.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2104643E-06  (-0.1363418E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1978406 magnetization       0.0169382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.07856500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25098972
  PAW double counting   =     84689.47053942   -92123.05263690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29776174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017622 eV

  energy without entropy =    -1006.11017622  energy(sigma->0) =    -1006.11017622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4193
    SETDIJ:  cpu time      1.8667: real time      1.8719
    TRIAL :  cpu time      1.7060: real time      1.7125
    CORREC:  cpu time      3.1573: real time      3.1663
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.2966: real time      7.3205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2023153E-06  (-0.1302820E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1978023 magnetization       0.0169392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.08109236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25113173
  PAW double counting   =     84689.47837584   -92123.05883696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29701253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017602 eV

  energy without entropy =    -1006.11017602  energy(sigma->0) =    -1006.11017602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4369
    SETDIJ:  cpu time      1.8651: real time      1.8703
    TRIAL :  cpu time      1.8454: real time      1.8510
    CORREC:  cpu time      3.3990: real time      3.4085
    CHARGE:  cpu time      0.1477: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.6938: real time      7.7164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1938170E-06  (-0.1247442E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1977655 magnetization       0.0169402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.08350814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25126734
  PAW double counting   =     84689.48592851   -92123.06481809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29630370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017582 eV

  energy without entropy =    -1006.11017582  energy(sigma->0) =    -1006.11017582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4759
    SETDIJ:  cpu time      1.8661: real time      1.8712
    TRIAL :  cpu time      1.8975: real time      1.9031
    CORREC:  cpu time      3.2634: real time      3.2759
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.6397: real time      7.6646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1854496E-06  (-0.1191390E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1977301 magnetization       0.0169412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.08582486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25139729
  PAW double counting   =     84689.49319002   -92123.07056832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29562803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017564 eV

  energy without entropy =    -1006.11017564  energy(sigma->0) =    -1006.11017564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4221
    SETDIJ:  cpu time      1.8508: real time      1.8560
    TRIAL :  cpu time      1.7124: real time      1.7179
    CORREC:  cpu time      3.1129: real time      3.1215
    CHARGE:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2349: real time      7.2564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1777516E-06  (-0.1142187E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1976960 magnetization       0.0169422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.08803907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25152145
  PAW double counting   =     84689.50017696   -92123.07610439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29498866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017546 eV

  energy without entropy =    -1006.11017546  energy(sigma->0) =    -1006.11017546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8861: real time      1.8914
    TRIAL :  cpu time      1.7117: real time      1.7170
    CORREC:  cpu time      3.2454: real time      3.2545
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.4099: real time      7.4310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1699082E-06  (-0.1091458E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1976634 magnetization       0.0169431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.09016402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25164055
  PAW double counting   =     84689.50691092   -92123.08144202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29437898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017529 eV

  energy without entropy =    -1006.11017529  energy(sigma->0) =    -1006.11017529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4511
    SETDIJ:  cpu time      1.8522: real time      1.8573
    TRIAL :  cpu time      1.8824: real time      1.8880
    CORREC:  cpu time      3.2094: real time      3.2184
    CHARGE:  cpu time      0.1501: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5452: real time      7.5672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1630542E-06  (-0.1038441E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1976321 magnetization       0.0169439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.09219640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25175441
  PAW double counting   =     84689.51338655   -92123.08657830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29379965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017513 eV

  energy without entropy =    -1006.11017513  energy(sigma->0) =    -1006.11017513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.8725: real time      1.8777
    TRIAL :  cpu time      1.9036: real time      1.9094
    CORREC:  cpu time      3.2497: real time      3.2591
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.6263: real time      7.6481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1572917E-06  (-0.9888901E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1976022 magnetization       0.0169446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.09413153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25186280
  PAW double counting   =     84689.51958651   -92123.09149768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29325334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017497 eV

  energy without entropy =    -1006.11017497  energy(sigma->0) =    -1006.11017497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4203
    SETDIJ:  cpu time      1.8915: real time      1.8968
    TRIAL :  cpu time      1.7073: real time      1.7120
    CORREC:  cpu time      3.2224: real time      3.2315
    CHARGE:  cpu time      0.1384: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3802: real time      7.4011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1517037E-06  (-0.9441218E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1975735 magnetization       0.0169452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.09597552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25196610
  PAW double counting   =     84689.52552335   -92123.09620946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29273754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017482 eV

  energy without entropy =    -1006.11017482  energy(sigma->0) =    -1006.11017482


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4426
    SETDIJ:  cpu time      1.8590: real time      1.8641
    TRIAL :  cpu time      1.7024: real time      1.7076
    CORREC:  cpu time      3.1660: real time      3.1751
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3153: real time      7.3366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1458975E-06  (-0.9059898E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1975460 magnetization       0.0169458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.09773777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25206484
  PAW double counting   =     84689.53121997   -92123.10073207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29224790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017467 eV

  energy without entropy =    -1006.11017467  energy(sigma->0) =    -1006.11017467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4554
    SETDIJ:  cpu time      1.8727: real time      1.8776
    TRIAL :  cpu time      1.9030: real time      1.9078
    CORREC:  cpu time      3.2327: real time      3.2418
    CHARGE:  cpu time      0.1547: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6184: real time      7.6393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1397420E-06  (-0.8716206E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1975194 magnetization       0.0169464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.09943129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25215975
  PAW double counting   =     84689.53671125   -92123.10509407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29177844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017453 eV

  energy without entropy =    -1006.11017453  energy(sigma->0) =    -1006.11017453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4788: real time      0.4801
    SETDIJ:  cpu time      1.8800: real time      1.8851
    TRIAL :  cpu time      1.8686: real time      1.8743
    CORREC:  cpu time      3.2505: real time      3.2596
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.6165: real time      7.6381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1332519E-06  (-0.8340032E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1974938 magnetization       0.0169469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10106034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25225105
  PAW double counting   =     84689.54201285   -92123.10930701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29132921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017440 eV

  energy without entropy =    -1006.11017440  energy(sigma->0) =    -1006.11017440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4176: real time      0.4189
    SETDIJ:  cpu time      1.8784: real time      1.8834
    TRIAL :  cpu time      1.7126: real time      1.7171
    CORREC:  cpu time      3.1369: real time      3.1457
    CHARGE:  cpu time      0.1376: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2841: real time      7.3048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1276931E-06  (-0.7944355E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1974693 magnetization       0.0169476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10262402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25233872
  PAW double counting   =     84689.54708800   -92123.11333594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29089929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017427 eV

  energy without entropy =    -1006.11017427  energy(sigma->0) =    -1006.11017427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4187
    SETDIJ:  cpu time      1.8796: real time      1.8848
    TRIAL :  cpu time      1.7039: real time      1.7092
    CORREC:  cpu time      3.1664: real time      3.1755
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.3118: real time      7.3329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1229200E-06  (-0.7580236E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1974459 magnetization       0.0169483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10411629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25242239
  PAW double counting   =     84689.55193587   -92123.11718236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29049202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017415 eV

  energy without entropy =    -1006.11017415  energy(sigma->0) =    -1006.11017415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4665: real time      0.4678
    SETDIJ:  cpu time      1.8692: real time      1.8744
    TRIAL :  cpu time      1.8240: real time      1.8294
    CORREC:  cpu time      3.2858: real time      3.2954
    CHARGE:  cpu time      0.1843: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      7.6307: real time      7.6528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1180888E-06  (-0.7257424E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1974233 magnetization       0.0169489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10554301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25250237
  PAW double counting   =     84689.55656975   -92123.12085629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.29010510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017403 eV

  energy without entropy =    -1006.11017403  energy(sigma->0) =    -1006.11017403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4887
    SETDIJ:  cpu time      1.8624: real time      1.8675
    TRIAL :  cpu time      1.8622: real time      1.8677
    CORREC:  cpu time      3.3139: real time      3.3234
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.6652: real time      7.6874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130975E-06  (-0.6961742E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1974016 magnetization       0.0169495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10691107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25257906
  PAW double counting   =     84689.56101402   -92123.12437824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.28973594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017392 eV

  energy without entropy =    -1006.11017392  energy(sigma->0) =    -1006.11017392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4215
    SETDIJ:  cpu time      1.8760: real time      1.8808
    TRIAL :  cpu time      1.7170: real time      1.7215
    CORREC:  cpu time      3.1734: real time      3.1823
    CHARGE:  cpu time      0.1603: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.3481: real time      7.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1082517E-06  (-0.6693987E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973807 magnetization       0.0169501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10822524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25265270
  PAW double counting   =     84689.56528204   -92123.12775874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.28938283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017381 eV

  energy without entropy =    -1006.11017381  energy(sigma->0) =    -1006.11017381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4226
    SETDIJ:  cpu time      1.8656: real time      1.8708
    TRIAL :  cpu time      1.7064: real time      1.7117
    CORREC:  cpu time      3.1782: real time      3.1872
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3201: real time      7.3414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1032458E-06  (-0.6432787E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973605 magnetization       0.0169507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.10949089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25272361
  PAW double counting   =     84689.56938446   -92123.13100521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.28904395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017371 eV

  energy without entropy =    -1006.11017371  energy(sigma->0) =    -1006.11017371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4499
    SETDIJ:  cpu time      1.8739: real time      1.8791
    TRIAL :  cpu time      1.8771: real time      1.8828
    CORREC:  cpu time      3.2689: real time      3.2782
    EDDIAG:  cpu time      0.5176: real time      0.5191
    CHARGE:  cpu time      0.1448: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      8.1317: real time      8.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9847281E-07  (-0.6159198E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973411 magnetization       0.0169512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.76912979
  Ewald energy   TEWEN  =     -8012.44871313
  -Hartree energ DENC   =    -61781.11070863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25279183
  PAW double counting   =     84689.57332774   -92123.13412360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.28871921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11017361 eV

  energy without entropy =    -1006.11017361  energy(sigma->0) =    -1006.11017361


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9830


 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 -85.5775       2 -52.7900       3 -52.3467       4 -52.4789       5 -53.3422
       6 -52.1815       7 -52.3503       8 -53.3261       9 -53.0608      10-104.4611
      11-105.3027      12-105.2619      13-105.2254      14-104.6506      15-104.7281
      16-104.4666      17-105.2558      18-105.5059      19-105.8249      20-104.5643
      21-106.0398      22-105.0378      23-104.6101      24 -85.6592      25 -85.5510
      26 -85.1123      27 -85.0383      28 -85.3260      29 -85.3829      30 -85.6532
      31 -84.2247      32 -85.1283      33 -84.8940      34 -84.4197      35 -84.7356
      36 -85.3790      37 -85.3881      38-124.7400      39-125.7187      40-123.9744
      41-125.3403      42-124.3436      43-124.3903      44-125.1603      45-125.5453
      46-125.4050      47-124.0887      48-126.1207      49-125.1383      50-125.1358
      51-125.6239      52-125.4006      53-124.5520      54-124.8984      55-125.8457
      56-122.4345      57-125.7720      58-124.5623      59-126.8237      60-123.8689
      61-123.7295      62-126.5183      63-123.9354      64-125.1488      65-122.4592
      66-123.7530      67-124.6847      68-122.4432      69-126.6605      70-125.8858
      71-126.0632      72-125.1911      73-125.5584      74-124.5512      75-123.8436
      76-124.9807      77-126.2404      78-125.1051      79-125.2765      80-125.4934
      81-124.9501      82-125.0528      83-125.1607      84-123.7406      85-125.8421
      86-123.5802      87-125.8179      88-123.8856      89-124.4450      90-125.5914
      91-126.2461      92-124.5189      93-124.8263      94-125.4912      95-125.3187
      96-125.1277      97-125.4224      98-125.3152      99-125.4217     100-124.7501
     101-124.9836     102-125.0561     103-125.3976     104-124.8578     105-125.6338
     106-125.2737     107-125.0871     108-124.7812     109-125.3215
 
 
 
 E-fermi :   1.6285     XC(G=0):  -6.9095     alpha+bet : -6.3388

 Fermi energy:         1.6284724216

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2892      1.00000
      2    -139.2709      1.00000
      3    -139.0041      1.00000
      4    -138.7257      1.00000
      5    -138.4209      1.00000
      6    -138.2864      1.00000
      7    -138.2821      1.00000
      8    -138.1139      1.00000
      9    -112.8648      1.00000
     10    -106.8638      1.00000
     11    -106.6487      1.00000
     12    -106.3316      1.00000
     13    -106.1261      1.00000
     14    -106.0861      1.00000
     15    -106.0779      1.00000
     16    -106.0487      1.00000
     17    -105.8616      1.00000
     18    -105.5529      1.00000
     19    -105.4730      1.00000
     20    -105.4320      1.00000
     21    -105.3858      1.00000
     22    -105.2902      1.00000
     23    -105.2845      1.00000
     24     -93.5347      1.00000
     25     -93.5225      1.00000
     26     -93.5160      1.00000
     27     -93.4947      1.00000
     28     -93.4641      1.00000
     29     -93.4495      1.00000
     30     -93.2478      1.00000
     31     -93.2337      1.00000
     32     -93.1833      1.00000
     33     -92.9768      1.00000
     34     -92.9515      1.00000
     35     -92.8923      1.00000
     36     -92.6822      1.00000
     37     -92.6423      1.00000
     38     -92.5866      1.00000
     39     -92.5616      1.00000
     40     -92.5558      1.00000
     41     -92.4937      1.00000
     42     -92.4897      1.00000
     43     -92.4467      1.00000
     44     -92.4387      1.00000
     45     -92.3816      1.00000
     46     -92.3358      1.00000
     47     -92.2674      1.00000
     48     -68.8018      1.00000
     49     -68.7633      1.00000
     50     -68.7416      1.00000
     51     -66.6064      1.00000
     52     -66.5909      1.00000
     53     -66.5818      1.00000
     54     -66.3952      1.00000
     55     -66.3739      1.00000
     56     -66.3641      1.00000
     57     -66.0887      1.00000
     58     -66.0636      1.00000
     59     -66.0268      1.00000
     60     -65.8916      1.00000
     61     -65.8523      1.00000
     62     -65.8492      1.00000
     63     -65.8435      1.00000
     64     -65.8241      1.00000
     65     -65.8123      1.00000
     66     -65.8107      1.00000
     67     -65.8064      1.00000
     68     -65.7859      1.00000
     69     -65.7823      1.00000
     70     -65.7662      1.00000
     71     -65.7379      1.00000
     72     -65.6178      1.00000
     73     -65.5983      1.00000
     74     -65.5540      1.00000
     75     -65.3272      1.00000
     76     -65.2951      1.00000
     77     -65.2420      1.00000
     78     -65.2172      1.00000
     79     -65.2166      1.00000
     80     -65.2136      1.00000
     81     -65.1758      1.00000
     82     -65.1675      1.00000
     83     -65.1443      1.00000
     84     -65.1205      1.00000
     85     -65.0900      1.00000
     86     -65.0744      1.00000
     87     -65.0540      1.00000
     88     -65.0437      1.00000
     89     -65.0320      1.00000
     90     -65.0191      1.00000
     91     -64.9600      1.00000
     92     -64.9581      1.00000
     93     -25.4926      1.00000
     94     -25.3429      1.00000
     95     -25.1963      1.00000
     96     -24.8113      1.00000
     97     -24.5719      1.00000
     98     -24.5129      1.00000
     99     -24.4161      1.00000
    100     -24.3866      1.00000
    101     -24.2725      1.00000
    102     -24.1872      1.00000
    103     -24.1087      1.00000
    104     -24.0399      1.00000
    105     -23.7963      1.00000
    106     -23.5501      1.00000
    107     -23.2720      1.00000
    108     -22.9324      1.00000
    109     -22.8984      1.00000
    110     -22.7698      1.00000
    111     -22.7521      1.00000
    112     -22.6491      1.00000
    113     -22.6171      1.00000
    114     -22.5676      1.00000
    115     -22.4781      1.00000
    116     -22.4172      1.00000
    117     -22.4096      1.00000
    118     -22.3768      1.00000
    119     -22.3006      1.00000
    120     -22.2262      1.00000
    121     -22.1760      1.00000
    122     -22.1325      1.00000
    123     -22.1020      1.00000
    124     -22.0826      1.00000
    125     -22.0441      1.00000
    126     -22.0305      1.00000
    127     -22.0098      1.00000
    128     -21.9486      1.00000
    129     -21.9135      1.00000
    130     -21.9077      1.00000
    131     -21.8723      1.00000
    132     -21.8495      1.00000
    133     -21.8142      1.00000
    134     -21.7990      1.00000
    135     -21.7600      1.00000
    136     -21.7322      1.00000
    137     -21.7080      1.00000
    138     -21.6922      1.00000
    139     -21.6519      1.00000
    140     -21.6083      1.00000
    141     -21.5391      1.00000
    142     -21.5242      1.00000
    143     -21.4357      1.00000
    144     -21.3664      1.00000
    145     -21.3355      1.00000
    146     -21.2516      1.00000
    147     -21.1328      1.00000
    148     -21.0923      1.00000
    149     -21.0249      1.00000
    150     -20.7896      1.00000
    151     -20.7691      1.00000
    152     -20.6665      1.00000
    153     -20.4875      1.00000
    154     -20.4788      1.00000
    155     -20.4352      1.00000
    156     -20.3684      1.00000
    157     -20.2497      1.00000
    158     -20.1848      1.00000
    159     -20.0706      1.00000
    160     -20.0370      1.00000
    161     -19.9314      1.00000
    162     -18.5346      1.00000
    163     -18.5289      1.00000
    164     -18.5112      1.00000
    165     -13.8926      1.00000
    166     -13.4714      1.00000
    167     -13.3694      1.00000
    168     -12.7056      1.00000
    169     -12.5958      1.00000
    170     -12.3645      1.00000
    171     -12.3001      1.00000
    172     -11.7128      1.00000
    173     -11.6230      1.00000
    174     -11.5240      1.00000
    175     -11.4436      1.00000
    176     -11.2933      1.00000
    177     -11.1477      1.00000
    178     -10.9646      1.00000
    179     -10.7369      1.00000
    180     -10.6342      1.00000
    181     -10.4727      1.00000
    182     -10.4137      1.00000
    183     -10.1699      1.00000
    184     -10.1533      1.00000
    185     -10.0610      1.00000
    186     -10.0201      1.00000
    187      -9.9208      1.00000
    188      -9.8531      1.00000
    189      -9.7949      1.00000
    190      -9.7587      1.00000
    191      -9.6783      1.00000
    192      -9.6348      1.00000
    193      -9.5719      1.00000
    194      -9.4575      1.00000
    195      -9.4361      1.00000
    196      -9.3744      1.00000
    197      -9.3144      1.00000
    198      -9.2062      1.00000
    199      -9.1744      1.00000
    200      -9.1270      1.00000
    201      -9.0711      1.00000
    202      -8.9999      1.00000
    203      -8.9661      1.00000
    204      -8.9403      1.00000
    205      -8.8488      1.00000
    206      -8.7755      1.00000
    207      -8.7425      1.00000
    208      -8.7280      1.00000
    209      -8.6055      1.00000
    210      -8.5853      1.00000
    211      -8.5615      1.00000
    212      -8.4959      1.00000
    213      -8.4691      1.00000
    214      -8.4301      1.00000
    215      -8.3595      1.00000
    216      -8.3010      1.00000
    217      -8.2263      1.00000
    218      -8.0930      1.00000
    219      -7.8811      1.00000
    220      -7.7808      1.00000
    221      -7.7421      1.00000
    222      -7.6208      1.00000
    223      -7.5914      1.00000
    224      -7.4129      1.00000
    225      -7.3575      1.00000
    226      -7.3234      1.00000
    227      -7.2762      1.00000
    228      -7.1717      1.00000
    229      -7.0381      1.00000
    230      -6.9676      1.00000
    231      -6.9625      1.00000
    232      -6.8535      1.00000
    233      -6.8067      1.00000
    234      -6.7686      1.00000
    235      -6.7559      1.00000
    236      -6.7138      1.00000
    237      -6.6359      1.00000
    238      -6.6208      1.00000
    239      -6.5571      1.00000
    240      -6.5201      1.00000
    241      -6.5100      1.00000
    242      -6.4992      1.00000
    243      -6.4540      1.00000
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    245      -6.4223      1.00000
    246      -6.3621      1.00000
    247      -6.3274      1.00000
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    249      -6.2912      1.00000
    250      -6.2750      1.00000
    251      -6.2372      1.00000
    252      -6.2173      1.00000
    253      -6.2047      1.00000
    254      -6.1648      1.00000
    255      -6.1293      1.00000
    256      -6.1199      1.00000
    257      -6.0756      1.00000
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    259      -5.9786      1.00000
    260      -5.9623      1.00000
    261      -5.8949      1.00000
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    263      -5.7699      1.00000
    264      -5.7493      1.00000
    265      -5.7161      1.00000
    266      -5.6916      1.00000
    267      -5.6852      1.00000
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    271      -5.4837      1.00000
    272      -5.4390      1.00000
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    280      -5.1647      1.00000
    281      -5.1484      1.00000
    282      -5.1297      1.00000
    283      -5.0955      1.00000
    284      -5.0329      1.00000
    285      -5.0166      1.00000
    286      -4.9864      1.00000
    287      -4.9543      1.00000
    288      -4.9173      1.00000
    289      -4.8964      1.00000
    290      -4.8829      1.00000
    291      -4.8522      1.00000
    292      -4.8451      1.00000
    293      -4.8224      1.00000
    294      -4.8065      1.00000
    295      -4.7674      1.00000
    296      -4.7459      1.00000
    297      -4.6913      1.00000
    298      -4.6716      1.00000
    299      -4.6514      1.00000
    300      -4.6479      1.00000
    301      -4.6076      1.00000
    302      -4.5951      1.00000
    303      -4.5474      1.00000
    304      -4.5271      1.00000
    305      -4.5026      1.00000
    306      -4.4895      1.00000
    307      -4.4763      1.00000
    308      -4.4321      1.00000
    309      -4.4195      1.00000
    310      -4.3920      1.00000
    311      -4.3795      1.00000
    312      -4.3630      1.00000
    313      -4.3302      1.00000
    314      -4.3292      1.00000
    315      -4.2885      1.00000
    316      -4.2525      1.00000
    317      -4.2150      1.00000
    318      -4.1969      1.00000
    319      -4.1588      1.00000
    320      -4.0987      1.00000
    321      -4.0830      1.00000
    322      -4.0621      1.00000
    323      -4.0555      1.00000
    324      -4.0380      1.00000
    325      -4.0184      1.00000
    326      -4.0073      1.00000
    327      -3.9820      1.00000
    328      -3.9589      1.00000
    329      -3.9321      1.00000
    330      -3.9083      1.00000
    331      -3.9049      1.00000
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    336      -3.8029      1.00000
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    340      -3.6831      1.00000
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    342      -3.6177      1.00000
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    344      -3.5859      1.00000
    345      -3.5411      1.00000
    346      -3.5038      1.00000
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    350      -3.4248      1.00000
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    357      -3.1825      1.00000
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    360      -3.1071      1.00000
    361      -3.0790      1.00000
    362      -3.0599      1.00000
    363      -3.0352      1.00000
    364      -3.0158      1.00000
    365      -3.0122      1.00000
    366      -2.9805      1.00000
    367      -2.8919      1.00000
    368      -2.8761      1.00000
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    370      -2.8240      1.00000
    371      -2.7515      1.00000
    372      -2.6522      1.00000
    373      -2.6223      1.00000
    374      -2.6049      1.00000
    375      -2.2389      1.00000
    376      -2.2156      1.00000
    377      -2.1824      1.00000
    378      -2.0290      1.00000
    379      -2.0117      1.00000
    380      -1.9785      1.00000
    381       0.6113      1.00000
    382       0.6466      1.00000
    383       0.6554      1.00000
    384       0.6684      1.00000
    385       0.8277      1.00000
    386       2.6266      0.00000
    387       3.7072      0.00000
    388       4.3914      0.00000
    389       4.5072      0.00000
    390       4.8911      0.00000
    391       4.9669      0.00000
    392       5.0485      0.00000
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    415       6.7224      0.00000
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    520       9.8923      0.00000
 Fermi energy:         1.6284724216

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2891      1.00000
      2    -139.2709      1.00000
      3    -139.0040      1.00000
      4    -138.7256      1.00000
      5    -138.4209      1.00000
      6    -138.2863      1.00000
      7    -138.2831      1.00000
      8    -138.1139      1.00000
      9    -112.8785      1.00000
     10    -106.8638      1.00000
     11    -106.6487      1.00000
     12    -106.3316      1.00000
     13    -106.1261      1.00000
     14    -106.0861      1.00000
     15    -106.0779      1.00000
     16    -106.0487      1.00000
     17    -105.8617      1.00000
     18    -105.5529      1.00000
     19    -105.4730      1.00000
     20    -105.4321      1.00000
     21    -105.3858      1.00000
     22    -105.2902      1.00000
     23    -105.2845      1.00000
     24     -93.5347      1.00000
     25     -93.5225      1.00000
     26     -93.5161      1.00000
     27     -93.4947      1.00000
     28     -93.4641      1.00000
     29     -93.4496      1.00000
     30     -93.2478      1.00000
     31     -93.2337      1.00000
     32     -93.1833      1.00000
     33     -92.9768      1.00000
     34     -92.9515      1.00000
     35     -92.8923      1.00000
     36     -92.6820      1.00000
     37     -92.6421      1.00000
     38     -92.5865      1.00000
     39     -92.5612      1.00000
     40     -92.5559      1.00000
     41     -92.4939      1.00000
     42     -92.4890      1.00000
     43     -92.4468      1.00000
     44     -92.4387      1.00000
     45     -92.3816      1.00000
     46     -92.3358      1.00000
     47     -92.2674      1.00000
     48     -68.8324      1.00000
     49     -68.8052      1.00000
     50     -68.7615      1.00000
     51     -66.6064      1.00000
     52     -66.5909      1.00000
     53     -66.5818      1.00000
     54     -66.3952      1.00000
     55     -66.3739      1.00000
     56     -66.3641      1.00000
     57     -66.0887      1.00000
     58     -66.0636      1.00000
     59     -66.0268      1.00000
     60     -65.8916      1.00000
     61     -65.8523      1.00000
     62     -65.8492      1.00000
     63     -65.8436      1.00000
     64     -65.8242      1.00000
     65     -65.8123      1.00000
     66     -65.8108      1.00000
     67     -65.8063      1.00000
     68     -65.7859      1.00000
     69     -65.7823      1.00000
     70     -65.7663      1.00000
     71     -65.7379      1.00000
     72     -65.6179      1.00000
     73     -65.5984      1.00000
     74     -65.5541      1.00000
     75     -65.3272      1.00000
     76     -65.2951      1.00000
     77     -65.2420      1.00000
     78     -65.2172      1.00000
     79     -65.2166      1.00000
     80     -65.2138      1.00000
     81     -65.1759      1.00000
     82     -65.1676      1.00000
     83     -65.1443      1.00000
     84     -65.1206      1.00000
     85     -65.0902      1.00000
     86     -65.0744      1.00000
     87     -65.0540      1.00000
     88     -65.0437      1.00000
     89     -65.0320      1.00000
     90     -65.0191      1.00000
     91     -64.9600      1.00000
     92     -64.9581      1.00000
     93     -25.4928      1.00000
     94     -25.3430      1.00000
     95     -25.1994      1.00000
     96     -24.8280      1.00000
     97     -24.5720      1.00000
     98     -24.5130      1.00000
     99     -24.4162      1.00000
    100     -24.3873      1.00000
    101     -24.2726      1.00000
    102     -24.1874      1.00000
    103     -24.1094      1.00000
    104     -24.0430      1.00000
    105     -23.7964      1.00000
    106     -23.5502      1.00000
    107     -23.2745      1.00000
    108     -22.9429      1.00000
    109     -22.8989      1.00000
    110     -22.7743      1.00000
    111     -22.7604      1.00000
    112     -22.6499      1.00000
    113     -22.6242      1.00000
    114     -22.5742      1.00000
    115     -22.4783      1.00000
    116     -22.4215      1.00000
    117     -22.4108      1.00000
    118     -22.3827      1.00000
    119     -22.3009      1.00000
    120     -22.2263      1.00000
    121     -22.1769      1.00000
    122     -22.1329      1.00000
    123     -22.1023      1.00000
    124     -22.0826      1.00000
    125     -22.0451      1.00000
    126     -22.0338      1.00000
    127     -22.0101      1.00000
    128     -21.9516      1.00000
    129     -21.9152      1.00000
    130     -21.9087      1.00000
    131     -21.8725      1.00000
    132     -21.8502      1.00000
    133     -21.8171      1.00000
    134     -21.8042      1.00000
    135     -21.7609      1.00000
    136     -21.7323      1.00000
    137     -21.7093      1.00000
    138     -21.6928      1.00000
    139     -21.6522      1.00000
    140     -21.6135      1.00000
    141     -21.5393      1.00000
    142     -21.5243      1.00000
    143     -21.4357      1.00000
    144     -21.3665      1.00000
    145     -21.3358      1.00000
    146     -21.2517      1.00000
    147     -21.1328      1.00000
    148     -21.0926      1.00000
    149     -21.0250      1.00000
    150     -20.7906      1.00000
    151     -20.7715      1.00000
    152     -20.6696      1.00000
    153     -20.4921      1.00000
    154     -20.4789      1.00000
    155     -20.4352      1.00000
    156     -20.3735      1.00000
    157     -20.2498      1.00000
    158     -20.1849      1.00000
    159     -20.0755      1.00000
    160     -20.0465      1.00000
    161     -19.9314      1.00000
    162     -18.5348      1.00000
    163     -18.5289      1.00000
    164     -18.5112      1.00000
    165     -13.8931      1.00000
    166     -13.4731      1.00000
    167     -13.3711      1.00000
    168     -12.7097      1.00000
    169     -12.5988      1.00000
    170     -12.3646      1.00000
    171     -12.3021      1.00000
    172     -11.7162      1.00000
    173     -11.6255      1.00000
    174     -11.5253      1.00000
    175     -11.4439      1.00000
    176     -11.2953      1.00000
    177     -11.1480      1.00000
    178     -10.9703      1.00000
    179     -10.7378      1.00000
    180     -10.6367      1.00000
    181     -10.4753      1.00000
    182     -10.4152      1.00000
    183     -10.1744      1.00000
    184     -10.1567      1.00000
    185     -10.0615      1.00000
    186     -10.0211      1.00000
    187      -9.9213      1.00000
    188      -9.8544      1.00000
    189      -9.7957      1.00000
    190      -9.7608      1.00000
    191      -9.6803      1.00000
    192      -9.6370      1.00000
    193      -9.5741      1.00000
    194      -9.4601      1.00000
    195      -9.4372      1.00000
    196      -9.3751      1.00000
    197      -9.3178      1.00000
    198      -9.2111      1.00000
    199      -9.1766      1.00000
    200      -9.1276      1.00000
    201      -9.0717      1.00000
    202      -9.0011      1.00000
    203      -8.9674      1.00000
    204      -8.9410      1.00000
    205      -8.8497      1.00000
    206      -8.7785      1.00000
    207      -8.7447      1.00000
    208      -8.7314      1.00000
    209      -8.6059      1.00000
    210      -8.5863      1.00000
    211      -8.5624      1.00000
    212      -8.4964      1.00000
    213      -8.4698      1.00000
    214      -8.4303      1.00000
    215      -8.3603      1.00000
    216      -8.3015      1.00000
    217      -8.2268      1.00000
    218      -8.0931      1.00000
    219      -7.8814      1.00000
    220      -7.7824      1.00000
    221      -7.7424      1.00000
    222      -7.6233      1.00000
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    224      -7.4144      1.00000
    225      -7.3597      1.00000
    226      -7.3261      1.00000
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    228      -7.1726      1.00000
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    230      -6.9708      1.00000
    231      -6.9643      1.00000
    232      -6.8677      1.00000
    233      -6.8080      1.00000
    234      -6.8045      1.00000
    235      -6.7582      1.00000
    236      -6.7190      1.00000
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    238      -6.6243      1.00000
    239      -6.5619      1.00000
    240      -6.5250      1.00000
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    242      -6.5018      1.00000
    243      -6.4554      1.00000
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    250      -6.2756      1.00000
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    252      -6.2186      1.00000
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    255      -6.1317      1.00000
    256      -6.1205      1.00000
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    260      -5.9636      1.00000
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    263      -5.7724      1.00000
    264      -5.7511      1.00000
    265      -5.7166      1.00000
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    446       7.6087      0.00000
    447       7.6386      0.00000
    448       7.6854      0.00000
    449       7.7119      0.00000
    450       7.7343      0.00000
    451       7.7644      0.00000
    452       7.7696      0.00000
    453       7.8091      0.00000
    454       7.8264      0.00000
    455       7.8797      0.00000
    456       7.9054      0.00000
    457       7.9365      0.00000
    458       7.9650      0.00000
    459       7.9948      0.00000
    460       8.0091      0.00000
    461       8.0502      0.00000
    462       8.0616      0.00000
    463       8.0715      0.00000
    464       8.1104      0.00000
    465       8.1390      0.00000
    466       8.1601      0.00000
    467       8.1815      0.00000
    468       8.2283      0.00000
    469       8.2467      0.00000
    470       8.2703      0.00000
    471       8.3252      0.00000
    472       8.3495      0.00000
    473       8.3765      0.00000
    474       8.4207      0.00000
    475       8.4288      0.00000
    476       8.4447      0.00000
    477       8.4864      0.00000
    478       8.5204      0.00000
    479       8.5415      0.00000
    480       8.5834      0.00000
    481       8.6515      0.00000
    482       8.6607      0.00000
    483       8.6947      0.00000
    484       8.7233      0.00000
    485       8.7453      0.00000
    486       8.7814      0.00000
    487       8.8042      0.00000
    488       8.8222      0.00000
    489       8.8739      0.00000
    490       8.8998      0.00000
    491       8.9329      0.00000
    492       8.9530      0.00000
    493       9.0119      0.00000
    494       9.0367      0.00000
    495       9.0650      0.00000
    496       9.0985      0.00000
    497       9.1184      0.00000
    498       9.1707      0.00000
    499       9.1933      0.00000
    500       9.2189      0.00000
    501       9.2372      0.00000
    502       9.2710      0.00000
    503       9.3078      0.00000
    504       9.3329      0.00000
    505       9.3413      0.00000
    506       9.4001      0.00000
    507       9.4277      0.00000
    508       9.4423      0.00000
    509       9.4604      0.00000
    510       9.5226      0.00000
    511       9.5463      0.00000
    512       9.5690      0.00000
    513       9.6157      0.00000
    514       9.6583      0.00000
    515       9.7071      0.00000
    516       9.7320      0.00000
    517       9.8191      0.00000
    518       9.8324      0.00000
    519       9.8478      0.00000
    520       9.8818      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
-79.979  15.819 -16.197  -0.010   0.036   0.022  -0.009   0.031
 15.819   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.197  -6.483  15.938  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.489   0.002   0.005 -63.223   0.002
  0.036  -0.006  -0.018   0.002 -72.498  -0.003   0.002 -63.216
  0.022  -0.002   0.001   0.005  -0.003 -72.475   0.005  -0.001
 -0.009   0.000  -0.003 -63.223   0.002   0.005 -55.189   0.002
  0.031  -0.005  -0.012   0.002 -63.216  -0.001   0.002 -55.172
  0.019  -0.001   0.002   0.005  -0.001 -63.210   0.005   0.001
 -0.002   0.003  -0.005   9.059  -0.005  -0.008   5.438  -0.006
  0.015  -0.005   0.027  -0.005   8.905  -0.022  -0.006   5.271
  0.006  -0.005   0.013  -0.008  -0.022   9.049  -0.009  -0.024
  0.005   0.004  -0.007   0.019  -0.001  -0.003   0.017  -0.000
  0.003   0.003  -0.004   0.050  -0.009  -0.001   0.047  -0.008
 -0.006   0.045  -0.051   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.012  -0.011  -0.001   0.013   0.047  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.017   0.006  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.031   0.005   0.001  -0.026   0.004
  0.070  -0.020  -0.084  -0.001  -0.030   0.006  -0.000  -0.027
  0.019  -0.005  -0.024   0.001  -0.011  -0.031   0.000  -0.009
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.011  -0.003   0.000
 -0.011  -0.005   0.002  -0.000  -0.001  -0.002  -0.003  -0.001
 -0.007  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.131  -0.056   0.031   0.001  -0.009   0.002   0.000  -0.011
 -0.035  -0.015   0.008  -0.001   0.003  -0.006  -0.001   0.002
 -0.006  -0.005   0.002   0.001   0.001   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.042  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.001   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.002  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.008  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.008
  0.010   0.003   0.004   0.001  -0.075  -0.002   0.001  -0.084
  0.006   0.003   0.002  -0.002  -0.021  -0.025  -0.002  -0.023
  0.003   0.002   0.001   0.001  -0.010  -0.006   0.001  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.834 -16.177  -0.010   0.048   0.023  -0.008   0.043
 15.834   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.177  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.544   0.005   0.024 -63.260   0.004
  0.048  -0.013   0.017   0.005 -72.459   0.005   0.004 -63.189
  0.023  -0.003   0.005   0.024   0.005 -72.500   0.020   0.004
 -0.008   0.000  -0.002 -63.260   0.004   0.020 -55.217   0.003
  0.043  -0.012   0.007   0.004 -63.189   0.004   0.003 -55.158
  0.020  -0.003   0.004   0.020   0.004 -63.222   0.017   0.003
 -0.000   0.003  -0.011   9.028   0.002   0.014   5.392   0.002
  0.056   0.010  -0.046   0.002   9.078   0.001   0.002   5.426
  0.010  -0.003   0.008   0.014   0.001   9.053   0.012  -0.001
  0.026  -0.006   0.010   0.018   0.001  -0.005   0.016   0.000
  0.005  -0.001   0.003   0.049  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.048   0.003   0.052  -0.012   0.002   0.043
  0.006  -0.000   0.010   0.001   0.015   0.047   0.000   0.012
  0.024  -0.005   0.009   0.006  -0.001   0.017   0.006  -0.001
 -0.023   0.005  -0.005  -0.011  -0.001   0.005  -0.010  -0.001
 -0.004   0.001  -0.002  -0.034   0.002  -0.001  -0.034   0.001
 -0.021   0.016  -0.057  -0.003  -0.058   0.004  -0.002  -0.051
  0.001   0.003  -0.019  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.003   0.002  -0.003   0.001   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.004
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.005  -0.008   0.005   0.002   0.015   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.010   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.001  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.007  -0.015   0.004   0.005
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.075  -0.001  -0.025  -0.164   0.010   0.026   0.175  -0.012  -0.001  -0.006   0.000  -0.021  -0.013  -0.203  -0.059
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.011   0.005  -0.012  -0.012  -0.005   0.002   0.000   0.000   0.043   0.070  -0.005  -0.002
  0.001  -0.164   0.002   0.011   2.363   0.058  -0.012  -0.407  -0.061   0.000   0.011   0.001  -0.007  -0.032  -0.105  -0.023
  0.000   0.010   0.000   0.005   0.058   2.018  -0.005  -0.061  -0.039   0.000   0.001   0.002   0.000  -0.004  -0.060   0.024
 -0.000   0.026  -0.000  -0.012  -0.012  -0.005   0.038   0.013   0.005  -0.001  -0.000  -0.000  -0.047  -0.076   0.005   0.002
 -0.001   0.175  -0.002  -0.012  -0.407  -0.061   0.013   0.459   0.065  -0.000  -0.012  -0.002   0.008   0.035   0.113   0.025
 -0.000  -0.012  -0.000  -0.005  -0.061  -0.039   0.005   0.065   0.068  -0.000  -0.002  -0.002  -0.000   0.004   0.065  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.012  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.043  -0.007   0.000  -0.047   0.008  -0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.013   0.000   0.070  -0.032  -0.004  -0.076   0.035   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.203   0.000  -0.005  -0.105  -0.060   0.005   0.113   0.065  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.059   0.000  -0.002  -0.023   0.024   0.002   0.025  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.025  -0.014   0.024  -0.027   0.016  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.008
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.007   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.860   0.001   0.017   0.319   0.034  -0.019  -0.348  -0.038   0.001   0.010   0.001  -0.031  -0.016  -0.213  -0.048
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.017   0.000  -0.004  -0.007   0.001   0.003   0.008   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.319  -0.001  -0.007  -0.114  -0.012   0.008   0.135   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.109   0.018
  0.000   0.034  -0.000   0.001  -0.012  -0.005   0.000   0.015   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.046
  0.000  -0.019   0.000   0.003   0.008   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.005
 -0.000  -0.348   0.001   0.008   0.135   0.015  -0.010  -0.158  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.118  -0.020
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.050
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.031   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.016   0.000   0.044   0.009   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.213   0.002   0.007   0.109   0.002  -0.008  -0.118  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.039  -0.011
 -0.000  -0.048   0.000   0.004   0.018   0.046  -0.005  -0.020  -0.050   0.000   0.001   0.002  -0.001  -0.001  -0.011   0.003
 -0.000  -0.025   0.000  -0.004   0.006   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.006  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.003  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.003   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2652: real time      0.2658
    STRESS:  cpu time      2.8421: real time      2.8502
    FORCOR:  cpu time      0.4184: real time      0.4194
    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  1031.76913  1031.76913  1031.76913
  Ewald      69.21232  -934.48471 -7147.52463  -227.24933  -543.81543 -2392.01346
  Hartree 22991.93507 22066.39830 16722.77851  -232.46155  -509.93598 -2282.36055
  E(xc)   -4579.24511 -4579.67626 -4579.59897     0.47678     0.04979     0.25498
  Local  -38496.39643-36555.45166-24984.01741   450.72381  1053.12086  4677.50836
  n-local   431.56429   435.19172   418.95569    -4.58621    -0.75985    -4.26368
  augment  3758.17036  3755.66599  3753.08272     2.20869    -0.11666    -0.22554
  Kinetic 14792.95919 14780.20376 14784.19033    10.78179     1.65560     1.26980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03118    -0.38372    -0.36463    -0.10602     0.19833     0.16992
  in kB      -0.02252    -0.27711    -0.26333    -0.07656     0.14323     0.12271
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2218.56
      direct lattice vectors                 reciprocal lattice vectors
    13.899218030  0.034043580  0.092701510     0.071849687  0.041427189 -0.000698922
    -6.921507896 12.004188883 -0.011977946    -0.000201846  0.083187586 -0.000285817
     0.102721511  0.045872913 13.278867788    -0.000501774 -0.000214171  0.075312247

  length of vectors
    13.899568856 13.856693897 13.279344327     0.082940207  0.083188322  0.075314223


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.798E+03 0.402E+03 -.106E+04   0.799E+03 -.401E+03 0.107E+04   -.704E+00 -.548E+00 -.878E+01
   0.178E+02 -.167E+03 -.349E+03   -.716E+01 0.168E+03 0.349E+03   -.106E+02 -.819E+00 0.504E+00
   -.118E+03 -.392E+03 0.145E+02   0.123E+03 0.400E+03 -.134E+02   -.494E+01 -.880E+01 -.109E+01
   -.778E+02 0.106E+02 -.384E+03   0.713E+02 -.189E+02 0.388E+03   0.644E+01 0.837E+01 -.425E+01
   -.330E+03 0.313E+02 -.257E+03   0.320E+03 -.315E+02 0.254E+03   0.106E+02 0.252E-01 0.277E+01
   0.255E+03 -.205E+02 0.288E+03   -.264E+03 0.205E+02 -.290E+03   0.941E+01 0.683E-02 0.233E+01
   0.212E+03 -.952E+02 0.352E+03   -.221E+03 0.957E+02 -.353E+03   0.859E+01 -.533E+00 0.135E+01
   0.326E+03 0.238E+03 0.382E+03   -.321E+03 -.228E+03 -.377E+03   -.511E+01 -.101E+02 -.496E+01
   0.490E+02 0.248E+03 0.317E+03   -.445E+02 -.239E+03 -.317E+03   -.432E+01 -.938E+01 -.894E+00
   -.131E+03 -.199E+03 -.179E+03   0.124E+03 0.208E+03 0.181E+03   0.608E+01 -.855E+01 -.158E+01
   0.293E+03 0.647E+02 -.264E+03   -.288E+03 -.651E+02 0.266E+03   -.448E+01 0.196E+00 -.250E+01
   -.270E+02 -.388E+03 0.274E+03   0.305E+02 0.384E+03 -.277E+03   -.353E+01 0.390E+01 0.320E+01
   0.272E+03 0.391E+02 -.145E+03   -.271E+03 -.450E+02 0.147E+03   -.115E+01 0.597E+01 -.226E+01
   0.810E+02 -.200E+03 0.157E+03   -.922E+02 0.201E+03 -.161E+03   0.112E+02 -.114E+01 0.396E+01
   -.173E+03 -.240E+03 0.247E+03   0.183E+03 0.236E+03 -.254E+03   -.943E+01 0.433E+01 0.656E+01
   0.151E+03 -.123E+03 0.264E+03   -.161E+03 0.128E+03 -.269E+03   0.962E+01 -.438E+01 0.516E+01
   0.182E+03 -.309E+02 0.306E+03   -.182E+03 0.351E+02 -.308E+03   0.166E+00 -.426E+01 0.280E+01
   0.177E+03 -.795E+02 -.127E+03   -.181E+03 0.745E+02 0.131E+03   0.374E+01 0.526E+01 -.405E+01
   -.133E+03 0.213E+03 -.170E+03   0.132E+03 -.210E+03 0.170E+03   0.111E+01 -.368E+01 -.113E-01
   0.143E+02 -.217E+03 -.282E+03   -.121E+02 0.227E+03 0.288E+03   -.223E+01 -.981E+01 -.589E+01
   0.852E+02 0.162E+03 0.138E+03   -.838E+02 -.162E+03 -.138E+03   -.129E+01 0.744E+00 0.484E+00
   -.179E+03 0.667E+02 0.618E+02   0.178E+03 -.622E+02 -.626E+02   0.111E+01 -.448E+01 0.858E+00
   -.769E+02 -.246E+03 -.164E+03   0.782E+02 0.257E+03 0.169E+03   -.130E+01 -.109E+02 -.525E+01
   0.963E+01 0.128E+03 0.102E+03   -.105E+02 -.121E+03 -.982E+02   0.108E+01 -.673E+01 -.350E+01
   -.103E+03 0.305E+01 -.917E+02   0.102E+03 0.327E+00 0.884E+02   0.184E+01 -.361E+01 0.355E+01
   -.187E+02 -.609E+02 0.556E+02   0.172E+02 0.624E+02 -.543E+02   0.152E+01 -.163E+01 -.138E+01
   0.606E+00 0.138E+03 0.103E+03   -.367E+01 -.136E+03 -.102E+03   0.317E+01 -.124E+01 -.121E+01
   -.417E+02 0.623E+02 0.667E+02   0.432E+02 -.571E+02 -.642E+02   -.151E+01 -.553E+01 -.262E+01
   -.651E+02 -.168E+02 -.142E+03   0.600E+02 0.196E+02 0.139E+03   0.528E+01 -.297E+01 0.310E+01
   -.132E+03 0.595E+02 -.798E+02   0.126E+03 -.557E+02 0.759E+02   0.550E+01 -.423E+01 0.398E+01
   0.101E+03 0.125E+01 0.846E+02   -.101E+03 -.166E+01 -.841E+02   -.736E-01 0.452E+00 -.584E+00
   -.144E+03 -.280E+02 0.700E+02   0.144E+03 0.248E+02 -.675E+02   -.166E-01 0.341E+01 -.260E+01
   0.105E+03 0.973E+02 -.108E+03   -.105E+03 -.993E+02 0.106E+03   0.534E+00 0.207E+01 0.246E+01
   0.505E+02 -.649E+02 -.103E+03   -.512E+02 0.657E+02 0.102E+03   0.656E+00 -.729E+00 0.151E+00
   0.361E+02 0.786E+02 -.721E+02   -.325E+02 -.778E+02 0.707E+02   -.388E+01 -.771E+00 0.140E+01
   -.144E+03 -.647E+02 0.110E+03   0.145E+03 0.590E+02 -.108E+03   -.774E-01 0.610E+01 -.304E+01
   0.143E+03 0.154E+03 0.319E+02   -.141E+03 -.157E+03 -.341E+02   -.244E+01 0.268E+01 0.225E+01
   -.119E+03 0.117E+03 -.305E+03   0.135E+03 -.994E+02 0.331E+03   -.163E+02 -.175E+02 -.262E+02
   0.815E+01 0.203E+03 -.388E+03   0.907E+00 -.199E+03 0.419E+03   -.910E+01 -.417E+01 -.309E+02
   0.143E+03 -.213E+03 -.344E+03   -.152E+03 0.228E+03 0.356E+03   0.938E+01 -.148E+02 -.119E+02
   -.124E+03 0.102E+02 0.325E+03   0.121E+03 0.169E+02 -.349E+03   0.355E+01 -.272E+02 0.240E+02
   0.246E+03 -.245E+03 0.362E+03   -.254E+03 0.264E+03 -.374E+03   0.860E+01 -.191E+02 0.124E+02
   0.661E+02 -.221E+03 -.281E+03   -.786E+02 0.238E+03 0.293E+03   0.125E+02 -.169E+02 -.120E+02
   -.167E+03 -.361E+02 0.277E+03   0.164E+03 0.623E+02 -.300E+03   0.380E+01 -.263E+02 0.236E+02
   -.895E+02 -.192E+03 -.210E+03   0.659E+02 0.208E+03 0.224E+03   0.236E+02 -.158E+02 -.139E+02
   0.138E+03 -.135E+03 0.167E+03   -.163E+03 0.126E+03 -.175E+03   0.251E+02 0.922E+01 0.828E+01
   0.125E+03 -.191E+03 0.344E+03   -.132E+03 0.210E+03 -.358E+03   0.712E+01 -.185E+02 0.137E+02
   0.251E+02 0.185E+03 -.282E+02   -.144E+02 -.176E+03 0.517E+02   -.107E+02 -.907E+01 -.236E+02
   -.134E+03 0.383E+02 0.326E+03   0.134E+03 -.167E+02 -.351E+03   -.549E+00 -.218E+02 0.251E+02
   0.657E+02 0.943E+02 -.339E+03   -.859E+02 -.792E+02 0.364E+03   0.203E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.338E+03   0.138E+03 -.110E+03 -.368E+03   0.126E+02 0.190E+01 0.298E+02
   -.248E+01 0.111E+03 -.293E+03   -.172E+02 -.947E+02 0.320E+03   0.197E+02 -.169E+02 -.267E+02
   0.984E+02 0.178E+03 0.304E+03   -.787E+02 -.183E+03 -.331E+03   -.199E+02 0.527E+01 0.268E+02
   0.174E+03 0.430E+02 -.293E+03   -.173E+03 -.646E+02 0.314E+03   -.123E+01 0.216E+02 -.213E+02
   -.187E+03 0.654E+02 0.361E+03   0.174E+03 -.679E+02 -.391E+03   0.132E+02 0.257E+01 0.306E+02
   -.212E+03 -.405E+03 0.760E+02   0.222E+03 0.425E+03 -.810E+02   -.974E+01 -.201E+02 0.507E+01
   0.591E+02 -.371E+03 0.264E+02   -.453E+02 0.389E+03 -.488E+02   -.139E+02 -.180E+02 0.225E+02
   0.363E+03 0.400E+02 -.994E+02   -.391E+03 -.209E+02 0.101E+03   0.283E+02 -.192E+02 -.164E+01
   -.183E+03 0.295E+03 0.244E+02   0.202E+03 -.328E+03 -.269E+02   -.196E+02 0.335E+02 0.251E+01
   -.843E+02 -.541E+03 0.135E+03   0.852E+02 0.566E+03 -.140E+03   -.920E+00 -.250E+02 0.490E+01
   0.466E+03 -.125E+03 -.673E+02   -.490E+03 0.138E+03 0.741E+02   0.235E+02 -.124E+02 -.693E+01
   -.185E+03 0.176E+03 -.632E+02   0.205E+03 -.208E+03 0.604E+02   -.198E+02 0.327E+02 0.272E+01
   0.441E+03 -.162E+03 -.574E+01   -.464E+03 0.173E+03 0.963E+01   0.233E+02 -.113E+02 -.381E+01
   -.189E+03 0.346E+03 -.281E+02   0.189E+03 -.381E+03 0.215E+02   0.328E+00 0.352E+02 0.661E+01
   0.191E+03 -.402E+03 0.348E+02   -.201E+03 0.421E+03 -.357E+02   0.984E+01 -.193E+02 0.829E+00
   -.386E+03 0.858E+02 -.235E+03   0.412E+03 -.913E+02 0.246E+03   -.252E+02 0.540E+01 -.110E+02
   0.270E+03 -.241E+03 0.140E+02   -.269E+03 0.272E+03 -.397E+01   -.170E+01 -.314E+02 -.101E+02
   0.201E+03 -.397E+03 -.419E+02   -.213E+03 0.417E+03 0.429E+02   0.117E+02 -.197E+02 -.967E+00
   -.323E+03 -.925E+02 -.804E+02   0.355E+03 0.100E+03 0.992E+02   -.320E+02 -.797E+01 -.188E+02
   -.413E+03 0.729E+02 -.188E+03   0.442E+03 -.592E+02 0.198E+03   -.292E+02 -.138E+02 -.945E+01
   0.227E+03 0.402E+03 0.264E+03   -.255E+03 -.419E+03 -.273E+03   0.283E+02 0.166E+02 0.871E+01
   0.185E+03 0.286E+03 0.893E+02   -.217E+03 -.297E+03 -.933E+02   0.325E+02 0.111E+02 0.407E+01
   0.813E+02 0.382E+03 0.160E+03   -.106E+03 -.404E+03 -.165E+03   0.252E+02 0.212E+02 0.514E+01
   -.480E+02 -.857E+02 -.360E+03   0.261E+02 0.893E+02 0.387E+03   0.219E+02 -.361E+01 -.269E+02
   -.101E+03 -.118E+03 -.513E+03   0.112E+03 0.122E+03 0.540E+03   -.111E+02 -.400E+01 -.264E+02
   0.208E+03 0.665E+02 -.357E+03   -.208E+03 -.899E+02 0.383E+03   -.145E+00 0.235E+02 -.268E+02
   0.201E+03 0.269E+03 0.328E+03   -.188E+03 -.288E+03 -.350E+03   -.123E+02 0.189E+02 0.218E+02
   -.154E+03 -.162E+03 0.330E+03   0.174E+03 0.151E+03 -.357E+03   -.205E+02 0.118E+02 0.268E+02
   0.246E+03 0.171E+03 -.228E+03   -.246E+03 -.196E+03 0.255E+03   0.385E+00 0.251E+02 -.274E+02
   0.386E+02 0.113E+03 0.252E+03   -.169E+02 -.124E+03 -.271E+03   -.218E+02 0.103E+02 0.192E+02
   0.123E+03 0.716E+01 -.319E+03   -.121E+03 -.288E+02 0.346E+03   -.213E+01 0.217E+02 -.264E+02
   -.113E+03 0.214E+02 0.274E+03   0.108E+03 0.206E+01 -.297E+03   0.488E+01 -.236E+02 0.234E+02
   -.149E+03 -.137E+03 0.350E+03   0.170E+03 0.123E+03 -.379E+03   -.209E+02 0.141E+02 0.286E+02
   -.212E+03 -.157E+03 -.369E+03   0.222E+03 0.155E+03 0.394E+03   -.961E+01 0.132E+01 -.244E+02
   0.155E+03 0.272E+03 0.317E+03   -.144E+03 -.290E+03 -.337E+03   -.111E+02 0.175E+02 0.201E+02
   0.128E+03 0.635E+02 0.510E+03   -.132E+03 -.727E+02 -.536E+03   0.411E+01 0.922E+01 0.258E+02
   -.161E+03 -.997E+02 -.398E+03   0.166E+03 0.805E+02 0.419E+03   -.508E+01 0.193E+02 -.214E+02
   0.137E+03 0.422E+02 0.509E+03   -.143E+03 -.492E+02 -.536E+03   0.543E+01 0.707E+01 0.265E+02
   0.473E+02 -.881E+02 0.350E+03   -.612E+02 0.729E+02 -.377E+03   0.139E+02 0.152E+02 0.274E+02
   -.102E+03 0.127E+03 -.257E+03   0.122E+03 -.112E+03 0.273E+03   -.197E+02 -.153E+02 -.159E+02
   -.334E+03 -.502E+01 -.303E+03   0.344E+03 -.142E+02 0.326E+03   -.105E+02 0.194E+02 -.228E+02
   0.325E+02 -.375E+02 0.562E+02   -.278E+02 0.284E+02 -.329E+02   -.469E+01 0.910E+01 -.233E+02
   0.246E+02 -.480E+01 0.148E+01   -.188E+02 -.418E+01 -.449E+01   -.587E+01 0.898E+01 0.290E+01
   0.185E+03 0.229E+03 0.404E+02   -.195E+03 -.238E+03 -.135E+02   0.103E+02 0.871E+01 -.271E+02
   -.200E+03 -.180E+03 -.735E+02   0.210E+03 0.186E+03 0.473E+02   -.104E+02 -.680E+01 0.262E+02
   0.172E+03 0.211E+03 0.104E+03   -.180E+03 -.215E+03 -.792E+02   0.825E+01 0.387E+01 -.253E+02
   0.139E+03 0.157E+03 0.476E+02   -.151E+03 -.165E+03 -.237E+02   0.121E+02 0.881E+01 -.238E+02
   -.256E+03 -.243E+02 0.409E+02   0.276E+03 0.272E+02 -.210E+02   -.210E+02 -.291E+01 -.199E+02
   -.256E+03 -.513E+02 -.274E+02   0.263E+03 0.554E+02 -.112E+01   -.709E+01 -.407E+01 0.288E+02
   0.146E+00 -.325E+02 0.728E+02   0.517E+01 0.213E+02 -.724E+02   -.536E+01 0.112E+02 -.324E+00
   0.136E+03 0.503E+02 -.687E+02   -.128E+03 -.516E+02 0.423E+02   -.772E+01 0.133E+01 0.263E+02
   -.141E+02 0.300E+03 -.169E+02   0.235E+02 -.314E+03 0.191E+02   -.937E+01 0.149E+02 -.220E+01
   0.208E+03 0.663E+02 0.189E+02   -.205E+03 -.667E+02 -.450E+02   -.251E+01 0.316E+00 0.262E+02
   0.102E+03 0.614E+01 -.542E+02   -.988E+02 -.691E+01 0.292E+02   -.273E+01 0.765E+00 0.250E+02
   -.149E+03 0.255E+03 -.659E+02   0.157E+03 -.278E+03 0.446E+02   -.863E+01 0.230E+02 0.213E+02
   -.224E+03 0.298E+03 0.146E+02   0.235E+03 -.314E+03 -.149E+02   -.113E+02 0.163E+02 0.442E+00
   -.123E+03 -.128E+03 0.285E+02   0.121E+03 0.124E+03 -.151E+01   0.142E+01 0.416E+01 -.271E+02
   -.472E+02 -.101E+03 -.106E+03   0.467E+02 0.102E+03 0.830E+02   0.551E+00 -.126E+01 0.225E+02
   -.138E+03 -.128E+03 0.897E+02   0.136E+03 0.124E+03 -.613E+02   0.181E+01 0.441E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.647E+01 0.174E+02 0.352E+01   0.909E-12 0.313E-12 0.206E-12   0.653E+01 -.175E+02 -.358E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99028      5.31756      8.79147         0.030168      0.014091      0.014448
     -1.50729     10.49565     10.44244         0.001046     -0.011131      0.167777
      5.38926      6.66403      6.00322         0.014774     -0.027704     -0.015702
      1.73063      5.45113     10.37638         0.026711      0.019660     -0.027355
      8.54689      1.56167      6.10522         0.106862     -0.097087     -0.014575
     -1.42359     10.71932      7.28294         0.025937      0.052168     -0.013982
      5.38744      6.61014      2.83353         0.035456     -0.027603     -0.068375
      1.49473      5.47497      7.24374        -0.051969      0.017231     -0.019121
      8.51321      1.42258      2.99391         0.175012      0.101291     -0.238038
     -1.44323      2.69233      1.58059        -0.002098     -0.073877      0.002587
     -1.40890      5.42315     10.50012        -0.258022     -0.164235      0.042512
      3.00891      8.22172      7.14123        -0.095446      0.048727      0.092953
      5.41719      1.53784      6.22576        -0.054827      0.010538     -0.048046
     10.87871      0.18368     11.74728        -0.004928      0.023078      0.063016
     10.03162      4.17329      2.79723         0.005123      0.015582     -0.075718
     -2.94801      8.12296      7.12624         0.049697     -0.083641      0.003582
      4.05659      3.92556      2.74267        -0.023571     -0.021778      0.051048
      5.27851      9.40558      1.66065        -0.014199      0.177966     -0.136104
     -3.69639     11.93111      1.52484         0.014200     -0.095008     -0.005404
      1.48727     10.80830     10.62071        -0.034512     -0.023288      0.037939
      8.50762      9.30981     11.80433         0.044607      0.039443      0.017887
      1.72980      2.76057     11.70343         0.019670      0.001813     -0.013863
      8.43019      6.72411      6.21042        -0.039022     -0.003286     -0.018386
     -1.52196      5.35301      7.27430         0.186923     -0.102623      0.199881
      8.45773      9.32609      1.62558        -0.007106     -0.061640      0.080366
     -3.78594     12.01649     11.64998        -0.039938     -0.005058      0.030802
      5.48493      1.21133      2.99324        -0.037452     -0.007693     -0.004391
      5.38558      9.43552     11.73240         0.029624      0.016613     -0.038819
      3.13538      8.17810     10.36978         0.016650     -0.002991      0.007099
     10.10679      4.13398      6.06081         0.059936     -0.210303     -0.100339
     -1.28918      2.63529     11.64153        -0.041320      0.017622     -0.015340
      1.57204     10.89420      7.35784        -0.025263      0.051510     -0.002461
     -3.04747      7.95650     10.36694         0.046654     -0.021485      0.168009
      1.58253      2.52960      1.66351        -0.025646      0.053673      0.018054
     10.85878      0.12094      1.72881        -0.099081      0.053036     -0.040611
      8.38094      6.71532      2.94732         0.038775      0.086803     -0.266584
      3.79064      4.08532      5.98261        -0.018529     -0.067855     -0.024357
     11.66760      1.26092      2.31809        -0.012874     -0.055669      0.006110
     -2.24696      9.13354     11.01953        -0.007326      0.082905     -0.007652
      0.22632      5.83719     10.73781         0.072641      0.081338      0.065054
     -1.97888      6.65488      6.69756         0.011565      0.041378     -0.122657
      1.81096      6.97987      6.87034         0.059420     -0.027090     -0.057902
      7.07593      2.01000      6.46443        -0.017273      0.019478      0.035233
      4.89996     10.75898     11.20657         0.025936      0.002120     -0.064583
      7.01911      9.68423      1.92846        -0.038053      0.009966      0.008290
     -4.84799     10.92131     11.50122         0.033443      0.030426      0.001269
      8.86096      2.90137      2.56647        -0.042211     -0.031666      0.003994
      4.60035      5.26826      6.58514         0.005574      0.106233      0.058940
      5.04012      2.52435      2.35724        -0.005158     -0.051806      0.000226
      2.26130      9.22387     11.00662         0.004319      0.015510     -0.001516
      0.16386     10.81918      6.73172         0.004166      0.004336     -0.002554
      9.24688      5.18716      6.69293        -0.025218     -0.021927      0.051216
      0.12087      2.57811     11.03624        -0.083498      0.052021      0.004015
      2.17734      1.17985      2.09489         0.006262     -0.046057      0.039740
      6.99175      6.66077      2.29816        -0.075628      0.011463      0.034310
     11.54239      4.06897      2.08336        -0.028523      0.037645      0.018793
     -2.57990     11.70502     10.73629        -0.011407      0.010318     -0.009127
     -1.94129      3.98001     11.30003         0.117381     -0.039342     -0.008809
     -2.31864      4.16218      6.57993        -0.071191      0.021270     -0.041960
      4.46719      7.91303      6.31992         0.056866     -0.127541     -0.030958
      4.87297      0.15101      7.05668         0.036402      0.082757     -0.034680
      4.58942      8.26394     11.01081         0.007337     -0.025375     -0.005152
      4.75654      8.01334      2.46278        -0.042178     -0.164617      0.094972
      4.74430      0.02630      2.38124        -0.045117      0.056769      0.015223
     -4.52612      7.98369      6.59288        -0.125850      0.015380     -0.039162
      2.37514      4.25013     11.17658         0.003866     -0.109565      0.018692
      2.43153      3.66116      2.22420         0.006333      0.076121     -0.034058
      9.29646      0.09591     11.21851        -0.014532      0.001469     -0.015014
      8.94762      8.16558      2.58891        -0.054466     -0.054861      0.032196
      9.07538      0.29027      7.00833        -0.005307     -0.023345     -0.046165
      2.30380      4.34924      6.33908         0.045179      0.012762     -0.008959
     -4.51475      8.15684     10.72699        -0.045433      0.025370      0.051300
      9.36649      0.27828      2.17655         0.098896      0.024963      0.005032
      0.18173      2.65070      2.22432        -0.029703     -0.005864      0.026830
     -0.14126     10.70557     11.18389         0.024671      0.012654      0.001196
     -2.53041      6.67470     10.98657         0.007583     -0.010822      0.016419
     -0.06259      5.05252      6.85996        -0.082987      0.051889      0.038048
      2.43804      9.83431      6.71318         0.007814     -0.033577      0.021672
      4.26621      2.81365      6.64084        -0.030586      0.054972      0.004055
      6.83338      9.18250     11.36528        -0.043219     -0.006993      0.017593
      4.42014     10.78871      2.26291        -0.006381      0.026079      0.019116
      2.60958      1.34087     11.18386         0.040474     -0.075327     -0.009930
      9.28242      5.70666      2.30023         0.027030      0.022018      0.044764
      6.79770      6.63827      6.71954        -0.070525      0.013331      0.005206
      6.97507      0.99180      2.63457         0.034617     -0.002945     -0.006518
     -2.09266      9.49174      6.55318         0.027859      0.004365     -0.044769
      2.67553      6.77367     10.74992         0.008391      0.020219     -0.039980
      4.72635      5.35781      2.12352         0.031867      0.079233      0.034626
     11.77021      1.54995     11.13764         0.022594      0.011741     -0.022704
     -4.49312     10.41586      1.85466         0.012083      0.000824      0.021554
      9.66035      2.72023      6.49995        -0.018274      0.114065      0.005578
     -1.19309      2.46182     13.14644         0.024861      0.017051      0.035104
     -1.33626     10.39832      8.86754         0.014760     -0.028594     -0.120427
     -1.70171      5.19292      8.75786         0.046512     -0.015278     -0.128012
      3.30278      8.33656      8.88582        -0.030913     -0.010143     -0.103726
      5.29647      1.24434      4.49166         0.019753     -0.010841     -0.028178
      5.14129      9.26841     13.21302         0.054045     -0.005280      0.148484
      3.63477      0.05882     13.10203        -0.039592      0.025337      0.032044
     10.22047      4.23941      4.57440         0.010437      0.038520      0.142311
      5.50718      6.38434      4.42129        -0.022177      0.035529      0.041383
     -2.83792      7.98476      8.88360         0.033335      0.023854     -0.167306
      1.80417      5.15462      8.77569         0.033498     -0.031609      0.033808
      3.93553      4.03199      4.49205        -0.006333     -0.010641      0.012329
     10.90813      0.10756      0.22005        -0.002125     -0.003308     -0.053509
      8.61807      8.81449      0.20571        -0.005379     -0.016848     -0.090371
      8.76464      1.15157      4.56537        -0.039682      0.027716      0.189884
      1.50655     10.76853      8.84918         0.009140     -0.028476     -0.013541
      1.58387      2.60220      0.14781         0.025386     -0.019949     -0.063832
      8.35281      6.61367      4.43218         0.011929      0.001401      0.176710
 -----------------------------------------------------------------------------------
    total drift:                                0.063685     -0.072114     -0.064501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.11017361 eV

  energy  without entropy=    -1006.11017361  energy(sigma->0) =    -1006.11017361
 
 d Force =-0.3527018E-02[-0.957E-02, 0.252E-02]  d Energy =-0.3196863E-02-0.330E-03
 d Force = 0.4731419E+02[ 0.475E+02, 0.471E+02]  d Ewald  = 0.5412550E+02-0.681E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3068: real time      2.3142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.03118     -0.10604      0.16992
     -0.10602     -0.38372      0.20068
      0.17003      0.19833     -0.36463
  FORCES: max atom, RMS     0.312332    0.107000
  FORCE total and by dimension    1.117109    0.266584
  Stress total and by dimension    0.664111    0.383721


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time     10.6752: real time     10.7668
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      43105.37 KBytes
  max/ min on nodes  :       1524.38        914.64

    ORTHCH:  cpu time      0.1599: real time      0.1603
    POTLOK:  cpu time      2.2952: real time      2.3016
    EDDIAG:  cpu time      0.4785: real time      0.4799
     LOOP+:  cpu time    676.5849: real time    678.6374


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    TRIAL :  cpu time      2.3851: real time      2.3917
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3936: real time      2.4003

 eigenvalue-minimisations  :  2550
 total energy-change (2. order) : 0.9198475E-01  (-0.1076698E+01)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973411 magnetization       0.0169512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61803.29224262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57575825
  PAW double counting   =     84689.57710356   -92123.13710575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.50154684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.01818896 eV

  energy without entropy =    -1006.01818896  energy(sigma->0) =    -1006.01818896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    TRIAL :  cpu time      3.2742: real time      3.2836
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2752: real time      3.2848

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1008724E+00  (-0.1008723E+00)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973411 magnetization       0.0169512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61803.29224262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57575825
  PAW double counting   =     84689.57710356   -92123.13710575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.60241925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11906137 eV

  energy without entropy =    -1006.11906137  energy(sigma->0) =    -1006.11906137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    TRIAL :  cpu time      3.0872: real time      3.0960
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0882: real time      3.0974

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.2415136E-02  (-0.2415136E-02)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973411 magnetization       0.0169512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61803.29224262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57575825
  PAW double counting   =     84689.57710356   -92123.13710575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.60483439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12147651 eV

  energy without entropy =    -1006.12147651  energy(sigma->0) =    -1006.12147651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4033: real time      3.4131
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4044: real time      3.4145

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.2448790E-03  (-0.2448790E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.1973411 magnetization       0.0169512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61803.29224262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57575825
  PAW double counting   =     84689.57710356   -92123.13710575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.60507927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12172139 eV

  energy without entropy =    -1006.12172139  energy(sigma->0) =    -1006.12172139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2503: real time      3.2595
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      3.3904: real time      3.4002

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.4034661E-04  (-0.4034647E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1861393 magnetization       0.0177321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61803.29224262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57575825
  PAW double counting   =     84689.57710356   -92123.13710575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.60511961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12176173 eV

  energy without entropy =    -1006.12176173  energy(sigma->0) =    -1006.12176173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4156: real time      0.4169
    SETDIJ:  cpu time      1.7869: real time      1.7916
    TRIAL :  cpu time      1.7332: real time      1.7385
    CORREC:  cpu time      3.0501: real time      3.0588
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1236: real time      7.1445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1455091E-01  (-0.1182532E-02)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1771339 magnetization       0.0179631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61835.24553183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.21309094
  PAW double counting   =     84666.03533639   -92098.21931198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21586.65063879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10721083 eV

  energy without entropy =    -1006.10721083  energy(sigma->0) =    -1006.10721083


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4214
    SETDIJ:  cpu time      1.8500: real time      1.8551
    TRIAL :  cpu time      1.7139: real time      1.7189
    CORREC:  cpu time     12.8297: real time     12.8664
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     16.9659: real time     17.0148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179363E-02  (-0.1458005E-02)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1740665 magnetization       0.0180771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61832.97905285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11032213
  PAW double counting   =     84665.03662557   -92096.43673071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21589.59939877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10839019 eV

  energy without entropy =    -1006.10839019  energy(sigma->0) =    -1006.10839019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4309
    SETDIJ:  cpu time      1.8366: real time      1.8418
    TRIAL :  cpu time      1.9144: real time      1.9198
    CORREC:  cpu time      3.1538: real time      3.1645
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4728: real time      7.4961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987671E-02  (-0.3524499E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1706289 magnetization       0.0178110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61829.23154941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87337059
  PAW double counting   =     84671.29685874   -92103.11092659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21592.69797563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11037786 eV

  energy without entropy =    -1006.11037786  energy(sigma->0) =    -1006.11037786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4204
    SETDIJ:  cpu time      1.8523: real time      1.8574
    TRIAL :  cpu time      1.7101: real time      1.7152
    CORREC:  cpu time      3.1661: real time      3.1750
    CHARGE:  cpu time      0.1391: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.2880: real time      7.3088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4327894E-03  (-0.8215097E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1531837 magnetization       0.0175918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61828.52907609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81912936
  PAW double counting   =     84674.01694676   -92106.04904790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21593.12860723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11081065 eV

  energy without entropy =    -1006.11081065  energy(sigma->0) =    -1006.11081065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4467
    SETDIJ:  cpu time      1.8597: real time      1.8647
    TRIAL :  cpu time      1.7048: real time      1.7100
    CORREC:  cpu time      3.1738: real time      3.1827
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3298: real time      7.3510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9285977E-03  (-0.3875012E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1525688 magnetization       0.0176516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61824.59414329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59769473
  PAW double counting   =     84678.36476651   -92109.96308687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.27681479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11173925 eV

  energy without entropy =    -1006.11173925  energy(sigma->0) =    -1006.11173925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4497
    SETDIJ:  cpu time      1.8526: real time      1.8578
    TRIAL :  cpu time      1.7488: real time      1.7539
    CORREC:  cpu time      3.3965: real time      3.4062
    CHARGE:  cpu time      0.1514: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5989: real time      7.6211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4054356E-03  (-0.4414985E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1540263 magnetization       0.0181683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61823.25287737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50559745
  PAW double counting   =     84681.99011716   -92114.01096436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.10386201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11214469 eV

  energy without entropy =    -1006.11214469  energy(sigma->0) =    -1006.11214469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4279
    SETDIJ:  cpu time      1.8675: real time      1.8727
    TRIAL :  cpu time      1.9727: real time      1.9786
    CORREC:  cpu time      3.1675: real time      3.1768
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5734: real time      7.5954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350500E-03  (-0.3801941E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1568479 magnetization       0.0179993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.75620786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31647907
  PAW double counting   =     84684.83045044   -92117.01746217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.24538367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11227974 eV

  energy without entropy =    -1006.11227974  energy(sigma->0) =    -1006.11227974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4245
    SETDIJ:  cpu time      1.8602: real time      1.8652
    TRIAL :  cpu time      1.7064: real time      1.7117
    CORREC:  cpu time     12.5938: real time     12.6296
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time     16.7311: real time     16.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3808947E-03  (-0.2762537E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1637598 magnetization       0.0170568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.29285563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34007110
  PAW double counting   =     84685.21338626   -92117.61726940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.51583741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11266063 eV

  energy without entropy =    -1006.11266063  energy(sigma->0) =    -1006.11266063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4934
    SETDIJ:  cpu time      1.8696: real time      1.8748
    TRIAL :  cpu time      1.7661: real time      1.7716
    CORREC:  cpu time      3.2672: real time      3.2764
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.5508: real time      7.5726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1900070E-04  (-0.2485841E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1627770 magnetization       0.0173514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61821.40452604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40870134
  PAW double counting   =     84684.18231034   -92116.66534800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.39366172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11267963 eV

  energy without entropy =    -1006.11267963  energy(sigma->0) =    -1006.11267963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5022: real time      0.5038
    SETDIJ:  cpu time      1.8547: real time      1.8596
    TRIAL :  cpu time      1.8249: real time      1.8304
    CORREC:  cpu time      3.1302: real time      3.1391
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4511: real time      7.4725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2562042E-03  (-0.6417124E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1644230 magnetization       0.0176764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61821.04181082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39453895
  PAW double counting   =     84683.80701150   -92116.13514121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.89737870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11293584 eV

  energy without entropy =    -1006.11293584  energy(sigma->0) =    -1006.11293584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8569: real time      1.8621
    TRIAL :  cpu time      1.7821: real time      1.7876
    CORREC:  cpu time      3.1637: real time      3.1727
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3602: real time      7.3835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6436364E-04  (-0.5289495E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1691761 magnetization       0.0180554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61821.02844983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39442056
  PAW double counting   =     84683.87257804   -92116.24763172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86376170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11300020 eV

  energy without entropy =    -1006.11300020  energy(sigma->0) =    -1006.11300020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4196
    SETDIJ:  cpu time      1.8705: real time      1.8757
    TRIAL :  cpu time      1.7569: real time      1.7620
    CORREC:  cpu time      3.2006: real time      3.2099
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.4095: real time      7.4309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5041173E-04  (-0.1313992E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1784739 magnetization       0.0186018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61821.22182937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40318382
  PAW double counting   =     84684.30941709   -92116.89189559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.47177102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11305061 eV

  energy without entropy =    -1006.11305061  energy(sigma->0) =    -1006.11305061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4368: real time      0.4381
    SETDIJ:  cpu time      1.8617: real time      1.8669
    TRIAL :  cpu time      1.8101: real time      1.8153
    CORREC:  cpu time      3.2404: real time      3.2499
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5003: real time      7.5222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587418E-03  (-0.8695565E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1816385 magnetization       0.0182104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.97942353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39660347
  PAW double counting   =     84684.84043582   -92117.60772549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.52294406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11320935 eV

  energy without entropy =    -1006.11320935  energy(sigma->0) =    -1006.11320935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5053: real time      0.5067
    SETDIJ:  cpu time      1.8476: real time      1.8528
    TRIAL :  cpu time      1.8708: real time      1.8764
    CORREC:  cpu time      3.1549: real time      3.1639
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5170: real time      7.5387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9025299E-04  (-0.2097403E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1819159 magnetization       0.0179570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.83300617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39000787
  PAW double counting   =     84685.43024587   -92118.24820797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.61218365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11329961 eV

  energy without entropy =    -1006.11329961  energy(sigma->0) =    -1006.11329961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4209
    SETDIJ:  cpu time      1.8637: real time      1.8689
    TRIAL :  cpu time      1.7034: real time      1.7084
    CORREC:  cpu time      3.1270: real time      3.1359
    CHARGE:  cpu time      0.1391: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.2540: real time      7.2749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898174E-04  (-0.7588818E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1814641 magnetization       0.0178545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.79503951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38684879
  PAW double counting   =     84685.77706396   -92118.60926612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.63277016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11331859 eV

  energy without entropy =    -1006.11331859  energy(sigma->0) =    -1006.11331859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8568: real time      1.8618
    TRIAL :  cpu time      1.7558: real time      1.7611
    CORREC:  cpu time      3.1797: real time      3.1887
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.3724: real time      7.3935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6588132E-05  (-0.8434102E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1806425 magnetization       0.0179047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.71537664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38187489
  PAW double counting   =     84685.97661716   -92118.79468135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.72160368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11332518 eV

  energy without entropy =    -1006.11332518  energy(sigma->0) =    -1006.11332518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4924: real time      0.4940
    SETDIJ:  cpu time      1.8524: real time      1.8574
    TRIAL :  cpu time      1.8800: real time      1.8857
    CORREC:  cpu time      3.3717: real time      3.3814
    CHARGE:  cpu time      0.1729: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      7.7710: real time      7.7935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9335141E-05  (-0.1223787E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1799327 magnetization       0.0180098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.53663126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37168437
  PAW double counting   =     84686.16051162   -92118.94918396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.91955973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11333451 eV

  energy without entropy =    -1006.11333451  energy(sigma->0) =    -1006.11333451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5023
    SETDIJ:  cpu time      1.8738: real time      1.8790
    TRIAL :  cpu time      1.7667: real time      1.7719
    CORREC:  cpu time      3.1635: real time      3.1727
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4437: real time      7.4656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538881E-04  (-0.9311251E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1810311 magnetization       0.0180703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.28419585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35571487
  PAW double counting   =     84686.60524117   -92119.39911217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.15084237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11334990 eV

  energy without entropy =    -1006.11334990  energy(sigma->0) =    -1006.11334990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4206
    SETDIJ:  cpu time      1.8760: real time      1.8812
    TRIAL :  cpu time      1.7014: real time      1.7063
    CORREC:  cpu time      3.1449: real time      3.1537
    CHARGE:  cpu time      0.1374: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2802: real time      7.3014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3029025E-05  (-0.1074069E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1810077 magnetization       0.0180718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.22797911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35173190
  PAW double counting   =     84686.73006067   -92119.58767777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.13933307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11335293 eV

  energy without entropy =    -1006.11335293  energy(sigma->0) =    -1006.11335293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.8806: real time      1.8858
    TRIAL :  cpu time      1.8664: real time      1.8719
    CORREC:  cpu time     12.8946: real time     12.9315
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time     17.2145: real time     17.2641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100342E-04  (-0.3715117E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1814306 magnetization       0.0180881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61820.19719983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35029423
  PAW double counting   =     84686.72137553   -92119.57335661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.17432171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11336393 eV

  energy without entropy =    -1006.11336393  energy(sigma->0) =    -1006.11336393


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4809: real time      0.4822
    SETDIJ:  cpu time      1.8703: real time      1.8755
    TRIAL :  cpu time      1.7142: real time      1.7193
    CORREC:  cpu time      3.1523: real time      3.1615
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3567: real time      7.3780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3953581E-05  (-0.2148313E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1818717 magnetization       0.0181032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.93075184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33684482
  PAW double counting   =     84686.77276335   -92119.61977363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.43228713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11335998 eV

  energy without entropy =    -1006.11335998  energy(sigma->0) =    -1006.11335998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4232
    SETDIJ:  cpu time      1.8735: real time      1.8786
    TRIAL :  cpu time      1.7066: real time      1.7116
    CORREC:  cpu time      3.1498: real time      3.1587
    CHARGE:  cpu time      0.1372: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2902: real time      7.3112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081426E-04  (-0.4385326E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1822145 magnetization       0.0181241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.98305640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33872751
  PAW double counting   =     84686.85363406   -92119.73610874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.34642168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11338079 eV

  energy without entropy =    -1006.11338079  energy(sigma->0) =    -1006.11338079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4224
    SETDIJ:  cpu time      1.9128: real time      1.9182
    TRIAL :  cpu time      1.7963: real time      1.8017
    CORREC:  cpu time      3.1874: real time      3.1963
    CHARGE:  cpu time      0.1593: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.4781: real time      7.4998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4190530E-05  (-0.5470648E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1828781 magnetization       0.0182106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.99820865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33907882
  PAW double counting   =     84686.89967595   -92119.80445896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.30931659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11338498 eV

  energy without entropy =    -1006.11338498  energy(sigma->0) =    -1006.11338498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4257
    SETDIJ:  cpu time      2.0078: real time      2.0134
    TRIAL :  cpu time      1.9220: real time      1.9279
    CORREC:  cpu time      3.2167: real time      3.2261
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.7457: real time      7.7681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3761568E-05  (-0.7503703E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1850173 magnetization       0.0184684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.90814604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33458621
  PAW double counting   =     84686.90763151   -92119.83015768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.37714719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11338875 eV

  energy without entropy =    -1006.11338875  energy(sigma->0) =    -1006.11338875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4949
    SETDIJ:  cpu time      1.8776: real time      1.8829
    TRIAL :  cpu time      1.7053: real time      1.7103
    CORREC:  cpu time      3.1400: real time      3.1490
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3554: real time      7.3765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6325019E-05  (-0.7691869E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1877070 magnetization       0.0187564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.64881527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32149997
  PAW double counting   =     84686.94324681   -92119.92743968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.56173135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11339507 eV

  energy without entropy =    -1006.11339507  energy(sigma->0) =    -1006.11339507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4202
    SETDIJ:  cpu time      1.8733: real time      1.8783
    TRIAL :  cpu time      1.7057: real time      1.7110
    CORREC:  cpu time      3.1621: real time      3.1711
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2984: real time      7.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123782E-04  (-0.1346422E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1908536 magnetization       0.0190467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.39647356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30833289
  PAW double counting   =     84687.02232904   -92120.09650612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.71093300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11340631 eV

  energy without entropy =    -1006.11340631  energy(sigma->0) =    -1006.11340631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4212
    SETDIJ:  cpu time      1.8954: real time      1.9007
    TRIAL :  cpu time      1.7552: real time      1.7605
    CORREC:  cpu time      3.2796: real time      3.2889
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4995: real time      7.5210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391524E-04  (-0.8983041E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1929121 magnetization       0.0191955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.18183131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29659979
  PAW double counting   =     84687.14104012   -92120.33217421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.79689906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11342022 eV

  energy without entropy =    -1006.11342022  energy(sigma->0) =    -1006.11342022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4207
    SETDIJ:  cpu time      1.8880: real time      1.8932
    TRIAL :  cpu time      1.7921: real time      1.7975
    CORREC:  cpu time      3.2428: real time      3.2519
    CHARGE:  cpu time      0.1532: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.4967: real time      7.5188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9937750E-05  (-0.3875331E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1937954 magnetization       0.0192253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.07819336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29080297
  PAW double counting   =     84687.20048720   -92120.46874638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.81762505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11343016 eV

  energy without entropy =    -1006.11343016  energy(sigma->0) =    -1006.11343016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4971: real time      0.4985
    SETDIJ:  cpu time      1.8868: real time      1.8919
    TRIAL :  cpu time      1.7125: real time      1.7178
    CORREC:  cpu time      3.1698: real time      3.1788
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4047: real time      7.4258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4368005E-05  (-0.2145209E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1942393 magnetization       0.0192045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.03927920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28889140
  PAW double counting   =     84687.17932456   -92120.47420130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.82801444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11343453 eV

  energy without entropy =    -1006.11343453  energy(sigma->0) =    -1006.11343453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4201
    SETDIJ:  cpu time      1.8778: real time      1.8830
    TRIAL :  cpu time      1.7053: real time      1.7104
    CORREC:  cpu time      3.1314: real time      3.1405
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2728: real time      7.2939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171524E-05  (-0.2048859E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1946732 magnetization       0.0191582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.02987680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28875092
  PAW double counting   =     84687.11542631   -92120.41707659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.83050499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11343670 eV

  energy without entropy =    -1006.11343670  energy(sigma->0) =    -1006.11343670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4222
    SETDIJ:  cpu time      1.8740: real time      1.8792
    TRIAL :  cpu time      1.7576: real time      1.7627
    CORREC:  cpu time      3.2397: real time      3.2491
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.4414: real time      7.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027038E-05  (-0.1726536E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1950570 magnetization       0.0191163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.04906964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29011988
  PAW double counting   =     84687.02294983   -92120.33023191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.80705133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11343873 eV

  energy without entropy =    -1006.11343873  energy(sigma->0) =    -1006.11343873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4781
    SETDIJ:  cpu time      1.9029: real time      1.9081
    TRIAL :  cpu time      1.8993: real time      1.9048
    CORREC:  cpu time      3.2550: real time      3.2644
    CHARGE:  cpu time      0.1843: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time      7.7196: real time      7.7416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531793E-05  (-0.2030276E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1951764 magnetization       0.0191119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.08971181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29236093
  PAW double counting   =     84686.94963093   -92120.26590537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.75965938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344026 eV

  energy without entropy =    -1006.11344026  energy(sigma->0) =    -1006.11344026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4935: real time      0.4949
    SETDIJ:  cpu time      1.8735: real time      1.8787
    TRIAL :  cpu time      1.7090: real time      1.7143
    CORREC:  cpu time      3.1285: real time      3.1374
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3432: real time      7.3645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2077257E-05  (-0.8086394E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952059 magnetization       0.0191068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.12901217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29412603
  PAW double counting   =     84686.94744035   -92120.27265888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.71318212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344234 eV

  energy without entropy =    -1006.11344234  energy(sigma->0) =    -1006.11344234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4245
    SETDIJ:  cpu time      1.8582: real time      1.8634
    TRIAL :  cpu time      1.7095: real time      1.7146
    CORREC:  cpu time      3.1298: real time      3.1387
    CHARGE:  cpu time      0.1375: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2596: real time      7.2805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6606861E-06  (-0.5456285E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952223 magnetization       0.0191016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.14652999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29497208
  PAW double counting   =     84686.93498433   -92120.26174999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.69496387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344300 eV

  energy without entropy =    -1006.11344300  energy(sigma->0) =    -1006.11344300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4280
    SETDIJ:  cpu time      1.8567: real time      1.8617
    TRIAL :  cpu time      1.7573: real time      1.7626
    CORREC:  cpu time      3.2048: real time      3.2138
    CHARGE:  cpu time      0.1444: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3911: real time      7.4127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3232562E-06  (-0.4500253E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952334 magnetization       0.0190962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.15921093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29558571
  PAW double counting   =     84686.92470821   -92120.25228314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.68208762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344332 eV

  energy without entropy =    -1006.11344332  energy(sigma->0) =    -1006.11344332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8550: real time      1.8602
    TRIAL :  cpu time      1.8135: real time      1.8190
    CORREC:  cpu time      3.2178: real time      3.2268
    CHARGE:  cpu time      0.1688: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.5128: real time      7.5342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2229499E-06  (-0.3928044E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952411 magnetization       0.0190903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.16990769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29609855
  PAW double counting   =     84686.91568324   -92120.24385628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.67130580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344354 eV

  energy without entropy =    -1006.11344354  energy(sigma->0) =    -1006.11344354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5024
    SETDIJ:  cpu time      1.8593: real time      1.8642
    TRIAL :  cpu time      1.7802: real time      1.7849
    CORREC:  cpu time      3.1335: real time      3.1423
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4120: real time      7.4325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1735898E-06  (-0.3637432E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952462 magnetization       0.0190836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.17925158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29654062
  PAW double counting   =     84686.90753597   -92120.23620465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.66190853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344372 eV

  energy without entropy =    -1006.11344372  energy(sigma->0) =    -1006.11344372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4211
    SETDIJ:  cpu time      1.8566: real time      1.8618
    TRIAL :  cpu time      1.7071: real time      1.7120
    CORREC:  cpu time      3.1237: real time      3.1329
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2436: real time      7.2670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544249E-06  (-0.3552823E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952491 magnetization       0.0190756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.18771180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29693474
  PAW double counting   =     84686.89978417   -92120.22887673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.65341870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344387 eV

  energy without entropy =    -1006.11344387  energy(sigma->0) =    -1006.11344387


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4221
    SETDIJ:  cpu time      1.8495: real time      1.8546
    TRIAL :  cpu time      1.7621: real time      1.7674
    CORREC:  cpu time      3.2157: real time      3.2248
    CHARGE:  cpu time      0.1465: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.3955: real time      7.4170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1752924E-06  (-0.3575425E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952502 magnetization       0.0190662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.19573881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29730227
  PAW double counting   =     84686.89196885   -92120.22144643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.64537438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344405 eV

  energy without entropy =    -1006.11344405  energy(sigma->0) =    -1006.11344405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5004
    SETDIJ:  cpu time      1.8518: real time      1.8570
    TRIAL :  cpu time      1.8038: real time      1.8092
    CORREC:  cpu time      3.2239: real time      3.2333
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.5327: real time      7.5550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2154848E-06  (-0.3725755E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952496 magnetization       0.0190545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.20356566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29765358
  PAW double counting   =     84686.88385260   -92120.21370076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.63752847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344426 eV

  energy without entropy =    -1006.11344426  energy(sigma->0) =    -1006.11344426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5064: real time      0.5077
    SETDIJ:  cpu time      1.8497: real time      1.8548
    TRIAL :  cpu time      1.7491: real time      1.7543
    CORREC:  cpu time      3.1364: real time      3.1454
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3795: real time      7.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2784654E-06  (-0.4184949E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952477 magnetization       0.0190391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.21147097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29800061
  PAW double counting   =     84686.87509453   -92120.20532631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.62958685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344454 eV

  energy without entropy =    -1006.11344454  energy(sigma->0) =    -1006.11344454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4240
    SETDIJ:  cpu time      1.8635: real time      1.8684
    TRIAL :  cpu time      1.7042: real time      1.7095
    CORREC:  cpu time      3.1218: real time      3.1306
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2510: real time      7.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4044559E-06  (-0.5377813E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952449 magnetization       0.0190155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.22008345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29836967
  PAW double counting   =     84686.86482722   -92120.19550850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.62089434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344495 eV

  energy without entropy =    -1006.11344495  energy(sigma->0) =    -1006.11344495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4215
    SETDIJ:  cpu time      1.8553: real time      1.8605
    TRIAL :  cpu time      1.7818: real time      1.7869
    CORREC:  cpu time      3.1887: real time      3.1981
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3925: real time      7.4141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6809278E-06  (-0.6494227E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952439 magnetization       0.0189811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.23092429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29882388
  PAW double counting   =     84686.85079422   -92120.18211574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.60986815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344563 eV

  energy without entropy =    -1006.11344563  energy(sigma->0) =    -1006.11344563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4352
    SETDIJ:  cpu time      1.8857: real time      1.8909
    TRIAL :  cpu time      2.0021: real time      2.0080
    CORREC:  cpu time      3.2820: real time      3.2912
    CHARGE:  cpu time      0.1662: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.7710: real time      7.7934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8362113E-06  (-0.3194793E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952463 magnetization       0.0189638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.24386040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29935659
  PAW double counting   =     84686.83240435   -92120.16466744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.59652401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344646 eV

  energy without entropy =    -1006.11344646  energy(sigma->0) =    -1006.11344646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4996: real time      0.5009
    SETDIJ:  cpu time      1.8877: real time      1.8929
    TRIAL :  cpu time      1.7731: real time      1.7785
    CORREC:  cpu time      3.1316: real time      3.1405
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4302: real time      7.4518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890738E-06  (-0.4981904E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952523 magnetization       0.0189283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.24910129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29957136
  PAW double counting   =     84686.82400762   -92120.15676060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.59100829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344675 eV

  energy without entropy =    -1006.11344675  energy(sigma->0) =    -1006.11344675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4185
    SETDIJ:  cpu time      1.8572: real time      1.8624
    TRIAL :  cpu time      1.7092: real time      1.7144
    CORREC:  cpu time      3.1184: real time      3.1272
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2415: real time      7.2626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4034955E-06  (-0.2563607E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952576 magnetization       0.0189101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.25915473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29997739
  PAW double counting   =     84686.80721635   -92120.14102304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.58030757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344715 eV

  energy without entropy =    -1006.11344715  energy(sigma->0) =    -1006.11344715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4201
    SETDIJ:  cpu time      1.8505: real time      1.8556
    TRIAL :  cpu time      1.7521: real time      1.7571
    CORREC:  cpu time      3.2183: real time      3.2277
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3964: real time      7.4180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2129964E-06  (-0.2921141E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952670 magnetization       0.0188833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.26294031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30012553
  PAW double counting   =     84686.79960465   -92120.13398158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.57610010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344737 eV

  energy without entropy =    -1006.11344737  energy(sigma->0) =    -1006.11344737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4994: real time      0.5008
    SETDIJ:  cpu time      1.8557: real time      1.8614
    TRIAL :  cpu time      1.7807: real time      1.7852
    CORREC:  cpu time      3.3395: real time      3.3490
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.6220: real time      7.6439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3052410E-06  (-0.5135598E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1952883 magnetization       0.0188341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.26751069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30029845
  PAW double counting   =     84686.78926899   -92120.12448868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.57086019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344767 eV

  energy without entropy =    -1006.11344767  energy(sigma->0) =    -1006.11344767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4987: real time      0.5002
    SETDIJ:  cpu time      1.8654: real time      1.8704
    TRIAL :  cpu time      1.8018: real time      1.8067
    CORREC:  cpu time      3.1859: real time      3.1950
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.4901: real time      7.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5665352E-06  (-0.1203264E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1953580 magnetization       0.0186820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.27456568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30055764
  PAW double counting   =     84686.77123897   -92120.10814590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.56237772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344824 eV

  energy without entropy =    -1006.11344824  energy(sigma->0) =    -1006.11344824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4203
    SETDIJ:  cpu time      1.9064: real time      1.9117
    TRIAL :  cpu time      1.7078: real time      1.7129
    CORREC:  cpu time      3.1536: real time      3.1627
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3253: real time      7.3467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232314E-05  (-0.3490285E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1953683 magnetization       0.0186685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.29458394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30128872
  PAW double counting   =     84686.71725654   -92120.05927850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.53797674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344947 eV

  energy without entropy =    -1006.11344947  energy(sigma->0) =    -1006.11344947


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4207
    SETDIJ:  cpu time      1.8609: real time      1.8661
    TRIAL :  cpu time      1.8543: real time      1.8596
    CORREC:  cpu time      3.2198: real time      3.2293
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.5047: real time      7.5265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3981258E-06  (-0.7295883E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1954523 magnetization       0.0185509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.29577495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30133795
  PAW double counting   =     84686.71417724   -92120.05672515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.53630942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344987 eV

  energy without entropy =    -1006.11344987  energy(sigma->0) =    -1006.11344987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.8588: real time      1.8639
    TRIAL :  cpu time      1.7927: real time      1.7973
    CORREC:  cpu time      3.2611: real time      3.2706
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.5138: real time      7.5350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3814494E-06  (-0.1585868E-05)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1954574 magnetization       0.0185417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.30316474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30163254
  PAW double counting   =     84686.68569759   -92120.03226574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.52519359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11344949 eV

  energy without entropy =    -1006.11344949  energy(sigma->0) =    -1006.11344949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4997: real time      0.5012
    SETDIJ:  cpu time      1.8741: real time      1.8793
    TRIAL :  cpu time      1.8014: real time      1.8066
    CORREC:  cpu time      3.1516: real time      3.1609
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4656: real time      7.4876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1609340E-05  (-0.4951590E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1954705 magnetization       0.0185184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.30342211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30163608
  PAW double counting   =     84686.68429258   -92120.03118570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.52461640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345110 eV

  energy without entropy =    -1006.11345110  energy(sigma->0) =    -1006.11345110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.8714: real time      1.8766
    TRIAL :  cpu time      1.9316: real time      1.9379
    CORREC:  cpu time      2.6565: real time      2.6637
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.0181: real time      7.0386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5123002E-06  ( 0.2793808E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1954865 magnetization       0.0184861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.30420832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30165422
  PAW double counting   =     84686.68019760   -92120.02790932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.52303024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345161 eV

  energy without entropy =    -1006.11345161  energy(sigma->0) =    -1006.11345161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4163
    SETDIJ:  cpu time      1.8894: real time      1.8947
    TRIAL :  cpu time      1.7114: real time      1.7165
    CORREC:  cpu time      2.6881: real time      2.6957
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      6.8481: real time      6.8678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3453752E-06  ( 0.9423304E-07)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955129 magnetization       0.0184297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.30534526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30168535
  PAW double counting   =     84686.67417487   -92120.02293349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.52087788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345196 eV

  energy without entropy =    -1006.11345196  energy(sigma->0) =    -1006.11345196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4277
    SETDIJ:  cpu time      1.8802: real time      1.8852
    TRIAL :  cpu time      1.7921: real time      1.7975
    CORREC:  cpu time      2.8640: real time      2.8719
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.1035: real time      7.1240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8748611E-06  ( 0.2090449E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955180 magnetization       0.0184103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.30746832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30174665
  PAW double counting   =     84686.66371348   -92120.01430605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.51698304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345283 eV

  energy without entropy =    -1006.11345283  energy(sigma->0) =    -1006.11345283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4233
    SETDIJ:  cpu time      1.8591: real time      1.8642
    TRIAL :  cpu time      1.8835: real time      1.8891
    CORREC:  cpu time      2.6883: real time      2.6960
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.9914: real time      7.0115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3625901E-06  ( 0.1372444E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955345 magnetization       0.0183559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.30816731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30176867
  PAW double counting   =     84686.66017149   -92120.01124187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.51582863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345319 eV

  energy without entropy =    -1006.11345319  energy(sigma->0) =    -1006.11345319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4176: real time      0.4187
    SETDIJ:  cpu time      1.8430: real time      1.8481
    TRIAL :  cpu time      1.7043: real time      1.7094
    CORREC:  cpu time      3.1810: real time      3.1901
    CHARGE:  cpu time      0.1670: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.3142: real time      7.3352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4691246E-06  (-0.1320802E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955439 magnetization       0.0183197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.31069379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30185671
  PAW double counting   =     84686.65041341   -92120.00311945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.51175499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345366 eV

  energy without entropy =    -1006.11345366  energy(sigma->0) =    -1006.11345366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4204
    SETDIJ:  cpu time      1.8707: real time      1.8757
    TRIAL :  cpu time      1.7062: real time      1.7115
    CORREC:  cpu time      3.1764: real time      3.1856
    CHARGE:  cpu time      0.1651: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.3387: real time      7.3607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6658956E-07  (-0.1839415E-06)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955447 magnetization       0.0183121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.31217582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30190925
  PAW double counting   =     84686.64347927   -92119.99716050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.50935038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345373 eV

  energy without entropy =    -1006.11345373  energy(sigma->0) =    -1006.11345373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.8619: real time      1.8671
    TRIAL :  cpu time      1.7524: real time      1.7578
    CORREC:  cpu time      3.2505: real time      3.2597
    CHARGE:  cpu time      0.1418: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.4768: real time      7.4984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621665E-06  (-0.3443149E-07)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955433 magnetization       0.0183065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.31270158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30193075
  PAW double counting   =     84686.64218488   -92119.99610865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.50860375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345389 eV

  energy without entropy =    -1006.11345389  energy(sigma->0) =    -1006.11345389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4408: real time      0.4419
    SETDIJ:  cpu time      1.8542: real time      1.8594
    TRIAL :  cpu time      1.8207: real time      1.8263
    CORREC:  cpu time      3.2088: real time      3.2178
    EDDIAG:  cpu time      0.4691: real time      0.4705
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.9310: real time      7.9541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7770723E-08  (-0.8504485E-08)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955437 magnetization       0.0183039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.10829294
  Ewald energy   TEWEN  =     -7971.62529009
  -Hartree energ DENC   =    -61819.31282975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30193661
  PAW double counting   =     84686.64095260   -92119.99490587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.50845192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11345390 eV

  energy without entropy =    -1006.11345390  energy(sigma->0) =    -1006.11345390


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2654


 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 -85.5722       2 -52.7982       3 -52.3269       4 -52.4819       5 -53.3382
       6 -52.1783       7 -52.3416       8 -53.3228       9 -53.0741      10-104.4685
      11-105.3196      12-105.2543      13-105.2194      14-104.6571      15-104.7389
      16-104.4678      17-105.2631      18-105.5107      19-105.8265      20-104.5667
      21-106.0432      22-105.0369      23-104.5940      24 -85.6601      25 -85.5628
      26 -85.1174      27 -85.0421      28 -85.3324      29 -85.3883      30 -85.6411
      31 -84.2337      32 -85.1296      33 -84.9107      34 -84.4280      35 -84.7532
      36 -85.3863      37 -85.3838      38-124.7542      39-125.7384      40-123.9755
      41-125.3294      42-124.3441      43-124.3802      44-125.1637      45-125.5549
      46-125.4147      47-124.1034      48-126.1088      49-125.1446      50-125.1418
      51-125.6213      52-125.3771      53-124.5572      54-124.9018      55-125.8523
      56-122.4441      57-125.7755      58-124.5788      59-126.8118      60-123.8554
      61-123.7241      62-126.5255      63-123.9292      64-125.1583      65-122.4498
      66-123.7520      67-124.6926      68-122.4479      69-126.6811      70-125.8897
      71-126.0607      72-125.2015      73-125.5875      74-124.5602      75-123.8535
      76-125.0038      77-126.2507      78-125.1030      79-125.2726      80-125.4958
      81-124.9631      82-125.0606      83-125.1766      84-123.7280      85-125.8437
      86-123.5712      87-125.8200      88-123.8841      89-124.4564      90-125.5970
      91-126.2461      92-124.5286      93-124.8199      94-125.5050      95-125.3198
      96-125.1321      97-125.4313      98-125.3257      99-125.4187     100-124.7367
     101-124.9889     102-125.0624     103-125.3980     104-124.8834     105-125.6395
     106-125.2691     107-125.0911     108-124.7848     109-125.3076
 
 
 
 E-fermi :   1.6206     XC(G=0):  -6.9054     alpha+bet : -6.3347

 Fermi energy:         1.6205827804

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2847      1.00000
      2    -139.2675      1.00000
      3    -139.0177      1.00000
      4    -138.7337      1.00000
      5    -138.4238      1.00000
      6    -138.2773      1.00000
      7    -138.2616      1.00000
      8    -138.1108      1.00000
      9    -112.8597      1.00000
     10    -106.8672      1.00000
     11    -106.6505      1.00000
     12    -106.3363      1.00000
     13    -106.1434      1.00000
     14    -106.0853      1.00000
     15    -106.0783      1.00000
     16    -106.0427      1.00000
     17    -105.8605      1.00000
     18    -105.5638      1.00000
     19    -105.4796      1.00000
     20    -105.4156      1.00000
     21    -105.3880      1.00000
     22    -105.2918      1.00000
     23    -105.2915      1.00000
     24     -93.5307      1.00000
     25     -93.5195      1.00000
     26     -93.5116      1.00000
     27     -93.4907      1.00000
     28     -93.4598      1.00000
     29     -93.4460      1.00000
     30     -93.2620      1.00000
     31     -93.2468      1.00000
     32     -93.1968      1.00000
     33     -92.9851      1.00000
     34     -92.9599      1.00000
     35     -92.9006      1.00000
     36     -92.6853      1.00000
     37     -92.6452      1.00000
     38     -92.5893      1.00000
     39     -92.5468      1.00000
     40     -92.5410      1.00000
     41     -92.4848      1.00000
     42     -92.4695      1.00000
     43     -92.4377      1.00000
     44     -92.4184      1.00000
     45     -92.3789      1.00000
     46     -92.3329      1.00000
     47     -92.2642      1.00000
     48     -68.7966      1.00000
     49     -68.7583      1.00000
     50     -68.7367      1.00000
     51     -66.6098      1.00000
     52     -66.5943      1.00000
     53     -66.5851      1.00000
     54     -66.3968      1.00000
     55     -66.3756      1.00000
     56     -66.3659      1.00000
     57     -66.0936      1.00000
     58     -66.0684      1.00000
     59     -66.0313      1.00000
     60     -65.9085      1.00000
     61     -65.8665      1.00000
     62     -65.8508      1.00000
     63     -65.8445      1.00000
     64     -65.8415      1.00000
     65     -65.8181      1.00000
     66     -65.8056      1.00000
     67     -65.7985      1.00000
     68     -65.7783      1.00000
     69     -65.7760      1.00000
     70     -65.7736      1.00000
     71     -65.7327      1.00000
     72     -65.6168      1.00000
     73     -65.5973      1.00000
     74     -65.5530      1.00000
     75     -65.3379      1.00000
     76     -65.3061      1.00000
     77     -65.2488      1.00000
     78     -65.2285      1.00000
     79     -65.2231      1.00000
     80     -65.1974      1.00000
     81     -65.1698      1.00000
     82     -65.1594      1.00000
     83     -65.1507      1.00000
     84     -65.1226      1.00000
     85     -65.0759      1.00000
     86     -65.0737      1.00000
     87     -65.0564      1.00000
     88     -65.0509      1.00000
     89     -65.0395      1.00000
     90     -65.0204      1.00000
     91     -64.9672      1.00000
     92     -64.9593      1.00000
     93     -25.4857      1.00000
     94     -25.3593      1.00000
     95     -25.1990      1.00000
     96     -24.8065      1.00000
     97     -24.5730      1.00000
     98     -24.5242      1.00000
     99     -24.4221      1.00000
    100     -24.3915      1.00000
    101     -24.2849      1.00000
    102     -24.1894      1.00000
    103     -24.1302      1.00000
    104     -24.0459      1.00000
    105     -23.7993      1.00000
    106     -23.5634      1.00000
    107     -23.2742      1.00000
    108     -22.9310      1.00000
    109     -22.9096      1.00000
    110     -22.7697      1.00000
    111     -22.7522      1.00000
    112     -22.6557      1.00000
    113     -22.6201      1.00000
    114     -22.5666      1.00000
    115     -22.4803      1.00000
    116     -22.4195      1.00000
    117     -22.4078      1.00000
    118     -22.3789      1.00000
    119     -22.3049      1.00000
    120     -22.2335      1.00000
    121     -22.1768      1.00000
    122     -22.1306      1.00000
    123     -22.0990      1.00000
    124     -22.0909      1.00000
    125     -22.0539      1.00000
    126     -22.0289      1.00000
    127     -22.0161      1.00000
    128     -21.9526      1.00000
    129     -21.9182      1.00000
    130     -21.9053      1.00000
    131     -21.8826      1.00000
    132     -21.8576      1.00000
    133     -21.8209      1.00000
    134     -21.8044      1.00000
    135     -21.7704      1.00000
    136     -21.7426      1.00000
    137     -21.7101      1.00000
    138     -21.6983      1.00000
    139     -21.6571      1.00000
    140     -21.6003      1.00000
    141     -21.5434      1.00000
    142     -21.5311      1.00000
    143     -21.4570      1.00000
    144     -21.3699      1.00000
    145     -21.3408      1.00000
    146     -21.2616      1.00000
    147     -21.1495      1.00000
    148     -21.1014      1.00000
    149     -21.0353      1.00000
    150     -20.7822      1.00000
    151     -20.7665      1.00000
    152     -20.6622      1.00000
    153     -20.4936      1.00000
    154     -20.4861      1.00000
    155     -20.4367      1.00000
    156     -20.3590      1.00000
    157     -20.2499      1.00000
    158     -20.1815      1.00000
    159     -20.0696      1.00000
    160     -20.0262      1.00000
    161     -19.9217      1.00000
    162     -18.5332      1.00000
    163     -18.5245      1.00000
    164     -18.5193      1.00000
    165     -13.8893      1.00000
    166     -13.4843      1.00000
    167     -13.3825      1.00000
    168     -12.7091      1.00000
    169     -12.6012      1.00000
    170     -12.3737      1.00000
    171     -12.3045      1.00000
    172     -11.7176      1.00000
    173     -11.6334      1.00000
    174     -11.5324      1.00000
    175     -11.4584      1.00000
    176     -11.3001      1.00000
    177     -11.1576      1.00000
    178     -10.9651      1.00000
    179     -10.7486      1.00000
    180     -10.6352      1.00000
    181     -10.4764      1.00000
    182     -10.4195      1.00000
    183     -10.1694      1.00000
    184     -10.1556      1.00000
    185     -10.0660      1.00000
    186     -10.0239      1.00000
    187      -9.9261      1.00000
    188      -9.8562      1.00000
    189      -9.7961      1.00000
    190      -9.7606      1.00000
    191      -9.6783      1.00000
    192      -9.6387      1.00000
    193      -9.5745      1.00000
    194      -9.4619      1.00000
    195      -9.4433      1.00000
    196      -9.3796      1.00000
    197      -9.3144      1.00000
    198      -9.2090      1.00000
    199      -9.1808      1.00000
    200      -9.1375      1.00000
    201      -9.0720      1.00000
    202      -9.0066      1.00000
    203      -8.9698      1.00000
    204      -8.9476      1.00000
    205      -8.8574      1.00000
    206      -8.7779      1.00000
    207      -8.7440      1.00000
    208      -8.7301      1.00000
    209      -8.6134      1.00000
    210      -8.5911      1.00000
    211      -8.5664      1.00000
    212      -8.5084      1.00000
    213      -8.4798      1.00000
    214      -8.4401      1.00000
    215      -8.3691      1.00000
    216      -8.3140      1.00000
    217      -8.2340      1.00000
    218      -8.1067      1.00000
    219      -7.8981      1.00000
    220      -7.7792      1.00000
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    520       9.8877      0.00000
 Fermi energy:         1.6205827804

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2846      1.00000
      2    -139.2674      1.00000
      3    -139.0177      1.00000
      4    -138.7337      1.00000
      5    -138.4235      1.00000
      6    -138.2771      1.00000
      7    -138.2626      1.00000
      8    -138.1108      1.00000
      9    -112.8726      1.00000
     10    -106.8672      1.00000
     11    -106.6505      1.00000
     12    -106.3363      1.00000
     13    -106.1434      1.00000
     14    -106.0853      1.00000
     15    -106.0782      1.00000
     16    -106.0427      1.00000
     17    -105.8606      1.00000
     18    -105.5638      1.00000
     19    -105.4796      1.00000
     20    -105.4157      1.00000
     21    -105.3881      1.00000
     22    -105.2918      1.00000
     23    -105.2915      1.00000
     24     -93.5307      1.00000
     25     -93.5196      1.00000
     26     -93.5117      1.00000
     27     -93.4908      1.00000
     28     -93.4598      1.00000
     29     -93.4460      1.00000
     30     -93.2620      1.00000
     31     -93.2468      1.00000
     32     -93.1968      1.00000
     33     -92.9851      1.00000
     34     -92.9599      1.00000
     35     -92.9006      1.00000
     36     -92.6852      1.00000
     37     -92.6451      1.00000
     38     -92.5894      1.00000
     39     -92.5469      1.00000
     40     -92.5406      1.00000
     41     -92.4850      1.00000
     42     -92.4687      1.00000
     43     -92.4377      1.00000
     44     -92.4184      1.00000
     45     -92.3789      1.00000
     46     -92.3329      1.00000
     47     -92.2642      1.00000
     48     -68.8266      1.00000
     49     -68.7992      1.00000
     50     -68.7562      1.00000
     51     -66.6098      1.00000
     52     -66.5943      1.00000
     53     -66.5851      1.00000
     54     -66.3968      1.00000
     55     -66.3756      1.00000
     56     -66.3659      1.00000
     57     -66.0936      1.00000
     58     -66.0684      1.00000
     59     -66.0313      1.00000
     60     -65.9085      1.00000
     61     -65.8666      1.00000
     62     -65.8509      1.00000
     63     -65.8444      1.00000
     64     -65.8415      1.00000
     65     -65.8182      1.00000
     66     -65.8056      1.00000
     67     -65.7985      1.00000
     68     -65.7783      1.00000
     69     -65.7760      1.00000
     70     -65.7737      1.00000
     71     -65.7327      1.00000
     72     -65.6169      1.00000
     73     -65.5973      1.00000
     74     -65.5531      1.00000
     75     -65.3378      1.00000
     76     -65.3060      1.00000
     77     -65.2488      1.00000
     78     -65.2285      1.00000
     79     -65.2231      1.00000
     80     -65.1975      1.00000
     81     -65.1698      1.00000
     82     -65.1595      1.00000
     83     -65.1507      1.00000
     84     -65.1227      1.00000
     85     -65.0759      1.00000
     86     -65.0739      1.00000
     87     -65.0564      1.00000
     88     -65.0509      1.00000
     89     -65.0395      1.00000
     90     -65.0204      1.00000
     91     -64.9671      1.00000
     92     -64.9593      1.00000
     93     -25.4859      1.00000
     94     -25.3593      1.00000
     95     -25.2021      1.00000
     96     -24.8229      1.00000
     97     -24.5731      1.00000
     98     -24.5242      1.00000
     99     -24.4222      1.00000
    100     -24.3923      1.00000
    101     -24.2849      1.00000
    102     -24.1896      1.00000
    103     -24.1305      1.00000
    104     -24.0493      1.00000
    105     -23.7994      1.00000
    106     -23.5635      1.00000
    107     -23.2766      1.00000
    108     -22.9407      1.00000
    109     -22.9105      1.00000
    110     -22.7738      1.00000
    111     -22.7609      1.00000
    112     -22.6563      1.00000
    113     -22.6268      1.00000
    114     -22.5740      1.00000
    115     -22.4805      1.00000
    116     -22.4242      1.00000
    117     -22.4088      1.00000
    118     -22.3847      1.00000
    119     -22.3052      1.00000
    120     -22.2336      1.00000
    121     -22.1777      1.00000
    122     -22.1310      1.00000
    123     -22.0991      1.00000
    124     -22.0911      1.00000
    125     -22.0543      1.00000
    126     -22.0324      1.00000
    127     -22.0167      1.00000
    128     -21.9555      1.00000
    129     -21.9202      1.00000
    130     -21.9060      1.00000
    131     -21.8828      1.00000
    132     -21.8582      1.00000
    133     -21.8242      1.00000
    134     -21.8094      1.00000
    135     -21.7713      1.00000
    136     -21.7427      1.00000
    137     -21.7113      1.00000
    138     -21.6989      1.00000
    139     -21.6574      1.00000
    140     -21.6055      1.00000
    141     -21.5436      1.00000
    142     -21.5311      1.00000
    143     -21.4570      1.00000
    144     -21.3700      1.00000
    145     -21.3411      1.00000
    146     -21.2618      1.00000
    147     -21.1495      1.00000
    148     -21.1017      1.00000
    149     -21.0354      1.00000
    150     -20.7839      1.00000
    151     -20.7681      1.00000
    152     -20.6653      1.00000
    153     -20.4940      1.00000
    154     -20.4904      1.00000
    155     -20.4367      1.00000
    156     -20.3641      1.00000
    157     -20.2500      1.00000
    158     -20.1816      1.00000
    159     -20.0744      1.00000
    160     -20.0357      1.00000
    161     -19.9218      1.00000
    162     -18.5332      1.00000
    163     -18.5245      1.00000
    164     -18.5193      1.00000
    165     -13.8898      1.00000
    166     -13.4858      1.00000
    167     -13.3844      1.00000
    168     -12.7129      1.00000
    169     -12.6043      1.00000
    170     -12.3738      1.00000
    171     -12.3066      1.00000
    172     -11.7205      1.00000
    173     -11.6363      1.00000
    174     -11.5336      1.00000
    175     -11.4586      1.00000
    176     -11.3022      1.00000
    177     -11.1580      1.00000
    178     -10.9707      1.00000
    179     -10.7495      1.00000
    180     -10.6378      1.00000
    181     -10.4791      1.00000
    182     -10.4209      1.00000
    183     -10.1740      1.00000
    184     -10.1589      1.00000
    185     -10.0665      1.00000
    186     -10.0248      1.00000
    187      -9.9266      1.00000
    188      -9.8574      1.00000
    189      -9.7969      1.00000
    190      -9.7629      1.00000
    191      -9.6801      1.00000
    192      -9.6409      1.00000
    193      -9.5766      1.00000
    194      -9.4642      1.00000
    195      -9.4445      1.00000
    196      -9.3804      1.00000
    197      -9.3176      1.00000
    198      -9.2140      1.00000
    199      -9.1831      1.00000
    200      -9.1381      1.00000
    201      -9.0727      1.00000
    202      -9.0079      1.00000
    203      -8.9710      1.00000
    204      -8.9483      1.00000
    205      -8.8584      1.00000
    206      -8.7805      1.00000
    207      -8.7459      1.00000
    208      -8.7343      1.00000
    209      -8.6138      1.00000
    210      -8.5921      1.00000
    211      -8.5673      1.00000
    212      -8.5088      1.00000
    213      -8.4806      1.00000
    214      -8.4403      1.00000
    215      -8.3698      1.00000
    216      -8.3145      1.00000
    217      -8.2346      1.00000
    218      -8.1068      1.00000
    219      -7.8983      1.00000
    220      -7.7807      1.00000
    221      -7.7521      1.00000
    222      -7.6254      1.00000
    223      -7.6013      1.00000
    224      -7.4156      1.00000
    225      -7.3648      1.00000
    226      -7.3249      1.00000
    227      -7.2735      1.00000
    228      -7.1792      1.00000
    229      -7.0530      1.00000
    230      -6.9745      1.00000
    231      -6.9589      1.00000
    232      -6.8635      1.00000
    233      -6.8154      1.00000
    234      -6.7975      1.00000
    235      -6.7620      1.00000
    236      -6.7176      1.00000
    237      -6.6421      1.00000
    238      -6.6234      1.00000
    239      -6.5609      1.00000
    240      -6.5294      1.00000
    241      -6.5172      1.00000
    242      -6.5030      1.00000
    243      -6.4564      1.00000
    244      -6.4384      1.00000
    245      -6.4254      1.00000
    246      -6.3649      1.00000
    247      -6.3315      1.00000
    248      -6.3138      1.00000
    249      -6.2951      1.00000
    250      -6.2776      1.00000
    251      -6.2476      1.00000
    252      -6.2238      1.00000
    253      -6.2110      1.00000
    254      -6.1715      1.00000
    255      -6.1356      1.00000
    256      -6.1247      1.00000
    257      -6.0802      1.00000
    258      -6.0229      1.00000
    259      -5.9833      1.00000
    260      -5.9645      1.00000
    261      -5.9071      1.00000
    262      -5.8298      1.00000
    263      -5.7751      1.00000
    264      -5.7512      1.00000
    265      -5.7236      1.00000
    266      -5.6983      1.00000
    267      -5.6917      1.00000
    268      -5.6145      1.00000
    269      -5.5769      1.00000
    270      -5.5307      1.00000
    271      -5.4925      1.00000
    272      -5.4488      1.00000
    273      -5.4075      1.00000
    274      -5.3875      1.00000
    275      -5.3547      1.00000
    276      -5.3016      1.00000
    277      -5.2605      1.00000
    278      -5.2150      1.00000
    279      -5.2057      1.00000
    280      -5.1685      1.00000
    281      -5.1519      1.00000
    282      -5.1351      1.00000
    283      -5.1057      1.00000
    284      -5.0433      1.00000
    285      -5.0259      1.00000
    286      -4.9958      1.00000
    287      -4.9662      1.00000
    288      -4.9247      1.00000
    289      -4.9042      1.00000
    290      -4.8898      1.00000
    291      -4.8629      1.00000
    292      -4.8536      1.00000
    293      -4.8287      1.00000
    294      -4.8075      1.00000
    295      -4.7763      1.00000
    296      -4.7528      1.00000
    297      -4.6955      1.00000
    298      -4.6821      1.00000
    299      -4.6610      1.00000
    300      -4.6544      1.00000
    301      -4.6112      1.00000
    302      -4.6024      1.00000
    303      -4.5531      1.00000
    304      -4.5310      1.00000
    305      -4.5064      1.00000
    306      -4.4928      1.00000
    307      -4.4761      1.00000
    308      -4.4409      1.00000
    309      -4.4215      1.00000
    310      -4.3955      1.00000
    311      -4.3788      1.00000
    312      -4.3667      1.00000
    313      -4.3404      1.00000
    314      -4.3341      1.00000
    315      -4.2941      1.00000
    316      -4.2544      1.00000
    317      -4.2228      1.00000
    318      -4.2021      1.00000
    319      -4.1649      1.00000
    320      -4.1046      1.00000
    321      -4.0859      1.00000
    322      -4.0653      1.00000
    323      -4.0572      1.00000
    324      -4.0417      1.00000
    325      -4.0263      1.00000
    326      -4.0060      1.00000
    327      -3.9835      1.00000
    328      -3.9648      1.00000
    329      -3.9370      1.00000
    330      -3.9111      1.00000
    331      -3.9064      1.00000
    332      -3.8818      1.00000
    333      -3.8601      1.00000
    334      -3.8490      1.00000
    335      -3.8309      1.00000
    336      -3.8085      1.00000
    337      -3.7805      1.00000
    338      -3.7478      1.00000
    339      -3.7217      1.00000
    340      -3.6873      1.00000
    341      -3.6609      1.00000
    342      -3.6240      1.00000
    343      -3.6187      1.00000
    344      -3.5958      1.00000
    345      -3.5495      1.00000
    346      -3.5110      1.00000
    347      -3.5019      1.00000
    348      -3.4840      1.00000
    349      -3.4795      1.00000
    350      -3.4281      1.00000
    351      -3.4087      1.00000
    352      -3.3475      1.00000
    353      -3.3370      1.00000
    354      -3.3058      1.00000
    355      -3.2227      1.00000
    356      -3.2067      1.00000
    357      -3.1834      1.00000
    358      -3.1586      1.00000
    359      -3.1380      1.00000
    360      -3.1153      1.00000
    361      -3.0831      1.00000
    362      -3.0660      1.00000
    363      -3.0396      1.00000
    364      -3.0187      1.00000
    365      -3.0161      1.00000
    366      -2.9875      1.00000
    367      -2.9012      1.00000
    368      -2.8790      1.00000
    369      -2.8587      1.00000
    370      -2.8298      1.00000
    371      -2.7540      1.00000
    372      -2.6461      1.00000
    373      -2.6307      1.00000
    374      -2.5984      1.00000
    375      -2.2439      1.00000
    376      -2.2070      1.00000
    377      -2.1924      1.00000
    378      -2.0228      1.00000
    379      -2.0156      1.00000
    380      -1.9847      1.00000
    381       0.4373      1.00000
    382       0.4527      1.00000
    383       0.4818      1.00000
    384       0.4843      1.00000
    385       0.5554      1.00000
    386       1.2615      1.00000
    387       3.6303      0.00000
    388       4.3631      0.00000
    389       4.4545      0.00000
    390       4.6947      0.00000
    391       4.8432      0.00000
    392       5.0338      0.00000
    393       5.0578      0.00000
    394       5.2144      0.00000
    395       5.3425      0.00000
    396       5.4310      0.00000
    397       5.4837      0.00000
    398       5.6213      0.00000
    399       5.7310      0.00000
    400       5.7968      0.00000
    401       5.8928      0.00000
    402       5.9309      0.00000
    403       5.9751      0.00000
    404       6.0246      0.00000
    405       6.0347      0.00000
    406       6.0980      0.00000
    407       6.1720      0.00000
    408       6.2627      0.00000
    409       6.3462      0.00000
    410       6.3971      0.00000
    411       6.5189      0.00000
    412       6.5701      0.00000
    413       6.6215      0.00000
    414       6.6388      0.00000
    415       6.6997      0.00000
    416       6.7694      0.00000
    417       6.7869      0.00000
    418       6.8397      0.00000
    419       6.8855      0.00000
    420       6.9241      0.00000
    421       6.9386      0.00000
    422       6.9585      0.00000
    423       6.9762      0.00000
    424       7.0200      0.00000
    425       7.0608      0.00000
    426       7.0737      0.00000
    427       7.1004      0.00000
    428       7.1340      0.00000
    429       7.1465      0.00000
    430       7.1894      0.00000
    431       7.2026      0.00000
    432       7.2200      0.00000
    433       7.2631      0.00000
    434       7.2744      0.00000
    435       7.3241      0.00000
    436       7.3581      0.00000
    437       7.3697      0.00000
    438       7.4033      0.00000
    439       7.4126      0.00000
    440       7.4483      0.00000
    441       7.4783      0.00000
    442       7.5068      0.00000
    443       7.5147      0.00000
    444       7.5322      0.00000
    445       7.5707      0.00000
    446       7.6050      0.00000
    447       7.6340      0.00000
    448       7.6808      0.00000
    449       7.7062      0.00000
    450       7.7312      0.00000
    451       7.7611      0.00000
    452       7.7651      0.00000
    453       7.8066      0.00000
    454       7.8205      0.00000
    455       7.8762      0.00000
    456       7.9005      0.00000
    457       7.9321      0.00000
    458       7.9614      0.00000
    459       7.9903      0.00000
    460       8.0028      0.00000
    461       8.0439      0.00000
    462       8.0593      0.00000
    463       8.0665      0.00000
    464       8.1072      0.00000
    465       8.1339      0.00000
    466       8.1568      0.00000
    467       8.1758      0.00000
    468       8.2266      0.00000
    469       8.2397      0.00000
    470       8.2646      0.00000
    471       8.3209      0.00000
    472       8.3472      0.00000
    473       8.3729      0.00000
    474       8.4186      0.00000
    475       8.4251      0.00000
    476       8.4393      0.00000
    477       8.4807      0.00000
    478       8.5194      0.00000
    479       8.5355      0.00000
    480       8.5818      0.00000
    481       8.6459      0.00000
    482       8.6559      0.00000
    483       8.6927      0.00000
    484       8.7176      0.00000
    485       8.7393      0.00000
    486       8.7782      0.00000
    487       8.7997      0.00000
    488       8.8176      0.00000
    489       8.8693      0.00000
    490       8.8957      0.00000
    491       8.9299      0.00000
    492       8.9504      0.00000
    493       9.0085      0.00000
    494       9.0341      0.00000
    495       9.0601      0.00000
    496       9.0961      0.00000
    497       9.1139      0.00000
    498       9.1673      0.00000
    499       9.1893      0.00000
    500       9.2117      0.00000
    501       9.2328      0.00000
    502       9.2663      0.00000
    503       9.3032      0.00000
    504       9.3289      0.00000
    505       9.3362      0.00000
    506       9.3944      0.00000
    507       9.4247      0.00000
    508       9.4397      0.00000
    509       9.4566      0.00000
    510       9.5211      0.00000
    511       9.5431      0.00000
    512       9.5654      0.00000
    513       9.6119      0.00000
    514       9.6518      0.00000
    515       9.7045      0.00000
    516       9.7287      0.00000
    517       9.8148      0.00000
    518       9.8290      0.00000
    519       9.8413      0.00000
    520       9.8776      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
-79.979  15.818 -16.197  -0.010   0.036   0.022  -0.009   0.031
 15.818   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.197  -6.483  15.938  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.485   0.002   0.005 -63.220   0.002
  0.036  -0.006  -0.018   0.002 -72.495  -0.003   0.002 -63.213
  0.022  -0.002   0.001   0.005  -0.003 -72.472   0.005  -0.001
 -0.009   0.000  -0.003 -63.220   0.002   0.005 -55.186   0.002
  0.031  -0.005  -0.012   0.002 -63.213  -0.001   0.002 -55.170
  0.019  -0.001   0.002   0.005  -0.001 -63.207   0.005   0.001
 -0.002   0.003  -0.005   9.061  -0.005  -0.008   5.439  -0.006
  0.015  -0.005   0.026  -0.005   8.907  -0.021  -0.006   5.273
  0.006  -0.005   0.013  -0.008  -0.021   9.051  -0.009  -0.023
  0.005   0.004  -0.007   0.019  -0.001  -0.004   0.018  -0.000
  0.003   0.003  -0.004   0.050  -0.009  -0.001   0.047  -0.008
 -0.006   0.045  -0.050   0.001   0.039  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.013   0.046  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.007  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.020  -0.084  -0.001  -0.030   0.006  -0.001  -0.027
  0.019  -0.005  -0.024   0.001  -0.011  -0.030   0.000  -0.009
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.011  -0.003   0.000
 -0.010  -0.005   0.002  -0.000  -0.001  -0.002  -0.003  -0.001
 -0.007  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.131  -0.056   0.031   0.001  -0.009   0.001   0.001  -0.010
 -0.034  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.003
 -0.006  -0.004   0.002   0.001   0.001   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.041  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.001   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.001  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.008  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.009
  0.010   0.003   0.004   0.000  -0.075  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.021  -0.025  -0.002  -0.023
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.833 -16.176  -0.010   0.048   0.024  -0.008   0.043
 15.833   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.176  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.540   0.005   0.024 -63.256   0.004
  0.048  -0.013   0.017   0.005 -72.455   0.004   0.004 -63.185
  0.024  -0.003   0.005   0.024   0.004 -72.496   0.020   0.004
 -0.008   0.000  -0.002 -63.256   0.004   0.020 -55.214   0.003
  0.043  -0.012   0.007   0.004 -63.185   0.004   0.003 -55.155
  0.020  -0.003   0.004   0.020   0.004 -63.219   0.017   0.003
 -0.000   0.003  -0.011   9.031   0.002   0.013   5.394   0.002
  0.056   0.010  -0.046   0.002   9.080   0.001   0.002   5.428
  0.011  -0.003   0.008   0.013   0.001   9.055   0.011  -0.001
  0.026  -0.006   0.010   0.018   0.001  -0.005   0.016   0.000
  0.005  -0.001   0.003   0.049  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.048   0.003   0.052  -0.012   0.002   0.043
  0.005  -0.000   0.010   0.001   0.015   0.046   0.000   0.012
  0.024  -0.005   0.009   0.006  -0.001   0.018   0.006  -0.001
 -0.023   0.005  -0.005  -0.012  -0.001   0.005  -0.010  -0.001
 -0.004   0.001  -0.002  -0.034   0.002  -0.001  -0.034   0.002
 -0.021   0.016  -0.057  -0.003  -0.058   0.005  -0.002  -0.051
  0.001   0.003  -0.018  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.003   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.004
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.006  -0.008   0.005   0.002   0.015   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.005
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.010   0.027   0.175  -0.012  -0.001  -0.006   0.000  -0.021  -0.014  -0.202  -0.058
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.012   0.005  -0.011  -0.013  -0.005   0.002   0.000   0.000   0.043   0.069  -0.005  -0.002
  0.001  -0.164   0.002   0.012   2.361   0.057  -0.013  -0.405  -0.061   0.000   0.011   0.001  -0.007  -0.032  -0.105  -0.023
  0.000   0.010   0.000   0.005   0.057   2.017  -0.005  -0.061  -0.039   0.000   0.001   0.002   0.000  -0.004  -0.059   0.024
 -0.000   0.027  -0.000  -0.011  -0.013  -0.005   0.038   0.013   0.005  -0.001  -0.000  -0.000  -0.046  -0.076   0.006   0.002
 -0.001   0.175  -0.002  -0.013  -0.405  -0.061   0.013   0.457   0.065  -0.000  -0.012  -0.002   0.008   0.035   0.113   0.025
 -0.000  -0.012  -0.000  -0.005  -0.061  -0.039   0.005   0.065   0.068  -0.000  -0.002  -0.002  -0.000   0.004   0.065  -0.027
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.012  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.043  -0.007   0.000  -0.046   0.008  -0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.014   0.000   0.069  -0.032  -0.004  -0.076   0.035   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.202   0.000  -0.005  -0.105  -0.059   0.006   0.113   0.065  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.058   0.000  -0.002  -0.023   0.024   0.002   0.025  -0.027  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.025  -0.014   0.024  -0.027   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.008
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.007   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.861   0.001   0.018   0.319   0.034  -0.020  -0.347  -0.037   0.001   0.010   0.001  -0.030  -0.016  -0.212  -0.047
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.018   0.000  -0.004  -0.007   0.001   0.003   0.009   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.319  -0.001  -0.007  -0.114  -0.012   0.009   0.135   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.108   0.018
  0.000   0.034  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.046
  0.000  -0.020   0.000   0.003   0.009   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.047  -0.008  -0.004
 -0.000  -0.347   0.001   0.009   0.135   0.014  -0.010  -0.158  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.118  -0.019
 -0.000  -0.037   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.050
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.016   0.000   0.044   0.009   0.003  -0.047  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.212   0.002   0.007   0.108   0.002  -0.008  -0.118  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.038  -0.010
 -0.000  -0.047   0.000   0.004   0.018   0.046  -0.004  -0.019  -0.050   0.000   0.001   0.002  -0.001  -0.001  -0.010   0.003
 -0.000  -0.025   0.000  -0.004   0.006   0.006   0.005  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.003  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2456: real time      0.2464
    STRESS:  cpu time      2.5043: real time      2.5115
    FORCOR:  cpu time      0.3827: real time      0.3836
    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  1031.10829  1031.10829  1031.10829
  Ewald      65.63540  -930.24675 -7107.36216  -232.84315  -537.71620 -2408.59088
  Hartree 22991.96200 22070.16644 16757.18474  -236.48299  -504.64310 -2295.06461
  E(xc)   -4579.29528 -4579.72648 -4579.65063     0.47453     0.05051     0.25644
  Local  -38492.04505-36562.39451-25057.62702   460.28535  1041.67304  4706.58764
  n-local   431.32252   435.04601   418.73479    -4.59695    -0.78099    -4.30306
  augment  3758.00836  3755.47028  3752.99888     2.22094    -0.11985    -0.20807
  Kinetic 14793.42047 14780.48940 14784.23816    10.84340     1.66273     1.37770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.11671    -0.08732    -0.37494    -0.09887     0.12614     0.05515
  in kB       0.08423    -0.06302    -0.27060    -0.07135     0.09104     0.03980
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2219.98
      direct lattice vectors                 reciprocal lattice vectors
    13.897430772  0.034005828  0.092400718     0.071859029  0.041425364 -0.000698925
    -6.920652334 12.004808397 -0.011159591    -0.000201611  0.083183458 -0.000290536
     0.102348569  0.046660726 13.288422493    -0.000499839 -0.000218193  0.075258093

  length of vectors
    13.897779547 13.856802587 13.288898555     0.082947389  0.083184210  0.075260069


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.801E+03 0.403E+03 -.106E+04   0.801E+03 -.402E+03 0.107E+04   -.739E+00 -.536E+00 -.877E+01
   0.173E+02 -.167E+03 -.347E+03   -.671E+01 0.168E+03 0.347E+03   -.106E+02 -.874E+00 0.498E+00
   -.119E+03 -.391E+03 0.157E+02   0.124E+03 0.400E+03 -.146E+02   -.489E+01 -.880E+01 -.115E+01
   -.767E+02 0.103E+02 -.386E+03   0.703E+02 -.187E+02 0.390E+03   0.644E+01 0.842E+01 -.416E+01
   -.330E+03 0.307E+02 -.258E+03   0.320E+03 -.308E+02 0.255E+03   0.107E+02 0.933E-01 0.290E+01
   0.256E+03 -.211E+02 0.287E+03   -.266E+03 0.211E+02 -.290E+03   0.934E+01 0.133E-01 0.236E+01
   0.212E+03 -.949E+02 0.351E+03   -.221E+03 0.954E+02 -.353E+03   0.865E+01 -.558E+00 0.132E+01
   0.325E+03 0.238E+03 0.380E+03   -.320E+03 -.228E+03 -.376E+03   -.514E+01 -.101E+02 -.485E+01
   0.491E+02 0.249E+03 0.316E+03   -.447E+02 -.239E+03 -.315E+03   -.429E+01 -.949E+01 -.873E+00
   -.130E+03 -.200E+03 -.179E+03   0.124E+03 0.208E+03 0.181E+03   0.602E+01 -.852E+01 -.157E+01
   0.293E+03 0.653E+02 -.262E+03   -.289E+03 -.657E+02 0.265E+03   -.438E+01 0.250E+00 -.260E+01
   -.276E+02 -.389E+03 0.274E+03   0.311E+02 0.386E+03 -.278E+03   -.355E+01 0.396E+01 0.315E+01
   0.273E+03 0.385E+02 -.144E+03   -.271E+03 -.446E+02 0.146E+03   -.125E+01 0.607E+01 -.232E+01
   0.820E+02 -.200E+03 0.158E+03   -.932E+02 0.201E+03 -.162E+03   0.112E+02 -.117E+01 0.393E+01
   -.172E+03 -.240E+03 0.247E+03   0.182E+03 0.235E+03 -.254E+03   -.953E+01 0.430E+01 0.657E+01
   0.152E+03 -.123E+03 0.263E+03   -.161E+03 0.127E+03 -.269E+03   0.959E+01 -.439E+01 0.514E+01
   0.182E+03 -.298E+02 0.305E+03   -.182E+03 0.341E+02 -.308E+03   0.176E+00 -.431E+01 0.276E+01
   0.178E+03 -.781E+02 -.128E+03   -.181E+03 0.730E+02 0.132E+03   0.374E+01 0.518E+01 -.391E+01
   -.133E+03 0.212E+03 -.171E+03   0.132E+03 -.209E+03 0.171E+03   0.108E+01 -.364E+01 0.445E-01
   0.139E+02 -.217E+03 -.282E+03   -.117E+02 0.227E+03 0.288E+03   -.221E+01 -.983E+01 -.589E+01
   0.858E+02 0.162E+03 0.139E+03   -.845E+02 -.163E+03 -.139E+03   -.132E+01 0.752E+00 0.452E+00
   -.178E+03 0.679E+02 0.621E+02   0.177E+03 -.634E+02 -.630E+02   0.106E+01 -.456E+01 0.829E+00
   -.776E+02 -.246E+03 -.163E+03   0.788E+02 0.257E+03 0.169E+03   -.127E+01 -.109E+02 -.524E+01
   0.104E+02 0.128E+03 0.102E+03   -.113E+02 -.121E+03 -.987E+02   0.978E+00 -.666E+01 -.360E+01
   -.103E+03 0.317E+01 -.913E+02   0.102E+03 0.236E+00 0.880E+02   0.183E+01 -.360E+01 0.353E+01
   -.189E+02 -.613E+02 0.554E+02   0.174E+02 0.629E+02 -.541E+02   0.154E+01 -.162E+01 -.139E+01
   0.237E+00 0.137E+03 0.103E+03   -.333E+01 -.136E+03 -.102E+03   0.323E+01 -.125E+01 -.122E+01
   -.411E+02 0.624E+02 0.665E+02   0.426E+02 -.571E+02 -.641E+02   -.154E+01 -.553E+01 -.258E+01
   -.656E+02 -.168E+02 -.142E+03   0.605E+02 0.196E+02 0.139E+03   0.530E+01 -.297E+01 0.310E+01
   -.132E+03 0.593E+02 -.798E+02   0.126E+03 -.555E+02 0.759E+02   0.548E+01 -.416E+01 0.404E+01
   0.101E+03 0.118E+01 0.842E+02   -.101E+03 -.160E+01 -.837E+02   -.912E-01 0.458E+00 -.543E+00
   -.144E+03 -.286E+02 0.695E+02   0.144E+03 0.254E+02 -.670E+02   -.284E-02 0.342E+01 -.259E+01
   0.105E+03 0.975E+02 -.108E+03   -.106E+03 -.995E+02 0.106E+03   0.539E+00 0.208E+01 0.237E+01
   0.500E+02 -.649E+02 -.103E+03   -.506E+02 0.656E+02 0.103E+03   0.663E+00 -.759E+00 0.189E+00
   0.359E+02 0.786E+02 -.716E+02   -.323E+02 -.778E+02 0.703E+02   -.386E+01 -.772E+00 0.137E+01
   -.144E+03 -.641E+02 0.110E+03   0.144E+03 0.584E+02 -.107E+03   -.126E+00 0.604E+01 -.290E+01
   0.143E+03 0.154E+03 0.322E+02   -.141E+03 -.157E+03 -.344E+02   -.241E+01 0.275E+01 0.221E+01
   -.119E+03 0.117E+03 -.305E+03   0.135E+03 -.995E+02 0.331E+03   -.164E+02 -.174E+02 -.263E+02
   0.841E+01 0.204E+03 -.388E+03   0.588E+00 -.200E+03 0.418E+03   -.903E+01 -.424E+01 -.308E+02
   0.144E+03 -.213E+03 -.344E+03   -.153E+03 0.228E+03 0.356E+03   0.941E+01 -.148E+02 -.120E+02
   -.124E+03 0.100E+02 0.326E+03   0.120E+03 0.170E+02 -.350E+03   0.352E+01 -.272E+02 0.242E+02
   0.246E+03 -.245E+03 0.363E+03   -.254E+03 0.264E+03 -.375E+03   0.850E+01 -.191E+02 0.126E+02
   0.663E+02 -.221E+03 -.279E+03   -.788E+02 0.237E+03 0.291E+03   0.126E+02 -.169E+02 -.119E+02
   -.167E+03 -.363E+02 0.276E+03   0.163E+03 0.625E+02 -.300E+03   0.376E+01 -.264E+02 0.236E+02
   -.898E+02 -.192E+03 -.209E+03   0.662E+02 0.208E+03 0.223E+03   0.237E+02 -.157E+02 -.138E+02
   0.138E+03 -.135E+03 0.167E+03   -.163E+03 0.126E+03 -.175E+03   0.252E+02 0.914E+01 0.829E+01
   0.125E+03 -.192E+03 0.343E+03   -.132E+03 0.211E+03 -.356E+03   0.719E+01 -.185E+02 0.136E+02
   0.243E+02 0.187E+03 -.287E+02   -.136E+02 -.178E+03 0.523E+02   -.107E+02 -.905E+01 -.236E+02
   -.134E+03 0.376E+02 0.326E+03   0.134E+03 -.158E+02 -.351E+03   -.636E+00 -.218E+02 0.251E+02
   0.654E+02 0.944E+02 -.339E+03   -.856E+02 -.794E+02 0.364E+03   0.203E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.338E+03   0.138E+03 -.110E+03 -.367E+03   0.126E+02 0.201E+01 0.298E+02
   -.232E+01 0.111E+03 -.293E+03   -.174E+02 -.945E+02 0.320E+03   0.198E+02 -.168E+02 -.266E+02
   0.980E+02 0.178E+03 0.304E+03   -.783E+02 -.183E+03 -.331E+03   -.199E+02 0.531E+01 0.268E+02
   0.174E+03 0.422E+02 -.290E+03   -.173E+03 -.639E+02 0.311E+03   -.112E+01 0.217E+02 -.210E+02
   -.187E+03 0.657E+02 0.360E+03   0.174E+03 -.682E+02 -.391E+03   0.133E+02 0.261E+01 0.305E+02
   -.212E+03 -.404E+03 0.766E+02   0.222E+03 0.424E+03 -.816E+02   -.972E+01 -.201E+02 0.507E+01
   0.596E+02 -.371E+03 0.273E+02   -.459E+02 0.389E+03 -.499E+02   -.138E+02 -.181E+02 0.226E+02
   0.362E+03 0.404E+02 -.995E+02   -.390E+03 -.213E+02 0.101E+03   0.281E+02 -.192E+02 -.158E+01
   -.183E+03 0.295E+03 0.242E+02   0.202E+03 -.328E+03 -.267E+02   -.195E+02 0.334E+02 0.252E+01
   -.837E+02 -.540E+03 0.134E+03   0.846E+02 0.565E+03 -.139E+03   -.862E+00 -.248E+02 0.483E+01
   0.465E+03 -.125E+03 -.680E+02   -.488E+03 0.137E+03 0.749E+02   0.233E+02 -.125E+02 -.692E+01
   -.185E+03 0.176E+03 -.631E+02   0.205E+03 -.208E+03 0.603E+02   -.198E+02 0.327E+02 0.274E+01
   0.442E+03 -.163E+03 -.501E+01   -.465E+03 0.175E+03 0.890E+01   0.234E+02 -.113E+02 -.385E+01
   -.189E+03 0.345E+03 -.285E+02   0.188E+03 -.379E+03 0.219E+02   0.416E+00 0.351E+02 0.663E+01
   0.190E+03 -.403E+03 0.342E+02   -.200E+03 0.422E+03 -.351E+02   0.992E+01 -.193E+02 0.860E+00
   -.387E+03 0.871E+02 -.233E+03   0.412E+03 -.927E+02 0.244E+03   -.252E+02 0.556E+01 -.108E+02
   0.270E+03 -.240E+03 0.128E+02   -.269E+03 0.271E+03 -.260E+01   -.171E+01 -.314E+02 -.103E+02
   0.201E+03 -.397E+03 -.415E+02   -.213E+03 0.417E+03 0.424E+02   0.117E+02 -.197E+02 -.897E+00
   -.323E+03 -.925E+02 -.798E+02   0.355E+03 0.100E+03 0.986E+02   -.320E+02 -.799E+01 -.188E+02
   -.413E+03 0.724E+02 -.190E+03   0.442E+03 -.587E+02 0.199E+03   -.292E+02 -.138E+02 -.942E+01
   0.227E+03 0.402E+03 0.265E+03   -.255E+03 -.418E+03 -.274E+03   0.283E+02 0.164E+02 0.872E+01
   0.185E+03 0.286E+03 0.899E+02   -.217E+03 -.297E+03 -.938E+02   0.325E+02 0.111E+02 0.397E+01
   0.816E+02 0.383E+03 0.160E+03   -.107E+03 -.404E+03 -.165E+03   0.252E+02 0.212E+02 0.508E+01
   -.490E+02 -.853E+02 -.360E+03   0.271E+02 0.887E+02 0.387E+03   0.219E+02 -.348E+01 -.268E+02
   -.101E+03 -.118E+03 -.513E+03   0.112E+03 0.122E+03 0.539E+03   -.112E+02 -.405E+01 -.264E+02
   0.209E+03 0.666E+02 -.356E+03   -.209E+03 -.901E+02 0.383E+03   -.124E+00 0.235E+02 -.268E+02
   0.201E+03 0.269E+03 0.328E+03   -.188E+03 -.288E+03 -.350E+03   -.124E+02 0.188E+02 0.218E+02
   -.155E+03 -.163E+03 0.330E+03   0.175E+03 0.151E+03 -.356E+03   -.206E+02 0.117E+02 0.267E+02
   0.246E+03 0.172E+03 -.228E+03   -.246E+03 -.197E+03 0.256E+03   0.414E+00 0.251E+02 -.275E+02
   0.385E+02 0.114E+03 0.251E+03   -.169E+02 -.124E+03 -.270E+03   -.218E+02 0.103E+02 0.191E+02
   0.122E+03 0.708E+01 -.319E+03   -.120E+03 -.287E+02 0.346E+03   -.221E+01 0.217E+02 -.264E+02
   -.114E+03 0.207E+02 0.272E+03   0.109E+03 0.282E+01 -.295E+03   0.481E+01 -.237E+02 0.232E+02
   -.149E+03 -.137E+03 0.350E+03   0.170E+03 0.123E+03 -.379E+03   -.210E+02 0.142E+02 0.285E+02
   -.213E+03 -.157E+03 -.369E+03   0.222E+03 0.156E+03 0.393E+03   -.962E+01 0.127E+01 -.244E+02
   0.155E+03 0.273E+03 0.315E+03   -.144E+03 -.291E+03 -.335E+03   -.111E+02 0.176E+02 0.198E+02
   0.128E+03 0.636E+02 0.509E+03   -.132E+03 -.729E+02 -.535E+03   0.406E+01 0.926E+01 0.258E+02
   -.161E+03 -.992E+02 -.398E+03   0.167E+03 0.800E+02 0.419E+03   -.510E+01 0.193E+02 -.213E+02
   0.138E+03 0.431E+02 0.509E+03   -.143E+03 -.501E+02 -.535E+03   0.541E+01 0.706E+01 0.264E+02
   0.474E+02 -.882E+02 0.350E+03   -.612E+02 0.730E+02 -.377E+03   0.139E+02 0.152E+02 0.274E+02
   -.102E+03 0.127E+03 -.258E+03   0.122E+03 -.112E+03 0.274E+03   -.198E+02 -.152E+02 -.160E+02
   -.333E+03 -.508E+01 -.303E+03   0.343E+03 -.141E+02 0.326E+03   -.104E+02 0.193E+02 -.228E+02
   0.327E+02 -.386E+02 0.563E+02   -.280E+02 0.296E+02 -.330E+02   -.470E+01 0.896E+01 -.233E+02
   0.257E+02 -.612E+01 0.958E+00   -.199E+02 -.277E+01 -.395E+01   -.581E+01 0.890E+01 0.294E+01
   0.185E+03 0.230E+03 0.400E+02   -.195E+03 -.238E+03 -.130E+02   0.103E+02 0.883E+01 -.270E+02
   -.200E+03 -.180E+03 -.741E+02   0.210E+03 0.187E+03 0.479E+02   -.103E+02 -.677E+01 0.262E+02
   0.173E+03 0.212E+03 0.104E+03   -.182E+03 -.216E+03 -.792E+02   0.842E+01 0.400E+01 -.252E+02
   0.139E+03 0.157E+03 0.489E+02   -.151E+03 -.166E+03 -.251E+02   0.120E+02 0.890E+01 -.238E+02
   -.257E+03 -.237E+02 0.406E+02   0.278E+03 0.264E+02 -.208E+02   -.211E+02 -.270E+01 -.199E+02
   -.257E+03 -.516E+02 -.266E+02   0.264E+03 0.558E+02 -.202E+01   -.728E+01 -.424E+01 0.287E+02
   0.109E+01 -.342E+02 0.732E+02   0.412E+01 0.232E+02 -.728E+02   -.525E+01 0.110E+02 -.323E+00
   0.137E+03 0.501E+02 -.690E+02   -.129E+03 -.513E+02 0.427E+02   -.770E+01 0.125E+01 0.263E+02
   -.142E+02 0.301E+03 -.168E+02   0.236E+02 -.316E+03 0.190E+02   -.945E+01 0.150E+02 -.225E+01
   0.208E+03 0.663E+02 0.191E+02   -.205E+03 -.666E+02 -.452E+02   -.250E+01 0.322E+00 0.262E+02
   0.102E+03 0.597E+01 -.549E+02   -.997E+02 -.671E+01 0.299E+02   -.261E+01 0.738E+00 0.250E+02
   -.149E+03 0.256E+03 -.664E+02   0.158E+03 -.279E+03 0.450E+02   -.869E+01 0.230E+02 0.214E+02
   -.225E+03 0.299E+03 0.161E+02   0.237E+03 -.315E+03 -.164E+02   -.113E+02 0.164E+02 0.360E+00
   -.123E+03 -.129E+03 0.287E+02   0.121E+03 0.125E+03 -.175E+01   0.141E+01 0.421E+01 -.270E+02
   -.483E+02 -.104E+03 -.107E+03   0.479E+02 0.106E+03 0.841E+02   0.408E+00 -.181E+01 0.225E+02
   -.138E+03 -.129E+03 0.906E+02   0.136E+03 0.125E+03 -.622E+02   0.173E+01 0.428E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.566E+01 0.179E+02 0.346E+01   -.369E-12 -.183E-11 0.639E-13   0.575E+01 -.179E+02 -.360E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98736      5.32206      8.79892         0.033673     -0.010085      0.006695
     -1.50720     10.49684     10.45055         0.002961      0.016112      0.087447
      5.38802      6.66442      6.00800         0.021295     -0.022784     -0.032925
      1.72901      5.45170     10.38369         0.044228      0.017915     -0.007537
      8.54646      1.56110      6.10854         0.068368     -0.035287      0.013971
     -1.42379     10.72201      7.28885         0.000318      0.035563     -0.013585
      5.38603      6.61067      2.83664         0.038174     -0.033845     -0.020491
      1.49507      5.47780      7.25267        -0.035161      0.001630     -0.010982
      8.51522      1.41913      2.99730         0.095397      0.058068     -0.116999
     -1.44461      2.69227      1.58156        -0.012463     -0.047563      0.004113
     -1.41221      5.42284     10.50527        -0.126032     -0.133372      0.013015
      3.00771      8.22383      7.14909        -0.069684      0.045850      0.051602
      5.41426      1.53982      6.22470        -0.074404      0.026578     -0.032551
     10.87516      0.18593     11.75858        -0.000263     -0.019695     -0.010175
     10.02934      4.17345      2.80007        -0.004479      0.003177     -0.036814
     -2.94790      8.12328      7.13233         0.032126     -0.062071     -0.048614
      4.05605      3.92404      2.74695        -0.010450      0.000859      0.042806
      5.27738      9.40606      1.66078        -0.017559      0.101362     -0.067942
     -3.69473     11.92903      1.52371        -0.003829     -0.060445     -0.006311
      1.48670     10.80904     10.62883        -0.024801     -0.011698      0.028350
      8.50718      9.31136     11.81343         0.015898      0.044221      0.020824
      1.72952      2.76120     11.71207         0.011137     -0.001347     -0.024570
      8.42868      6.72612      6.21266        -0.022662     -0.026869      0.007820
     -1.51982      5.35347      7.27949         0.090999     -0.046289      0.096792
      8.45722      9.32469      1.62532        -0.007334     -0.031955      0.054393
     -3.78411     12.01583     11.66114        -0.025436     -0.000718      0.010482
      5.48383      1.21006      2.99545        -0.005792      0.000801      0.001217
      5.38385      9.43696     11.74386         0.032120      0.021252     -0.032018
      3.13520      8.17937     10.37739         0.013210     -0.009656     -0.005745
     10.10579      4.13405      6.06316         0.039423     -0.111883     -0.035425
     -1.28986      2.63593     11.65126        -0.020881      0.009846     -0.004471
      1.57162     10.89667      7.36650        -0.018840      0.031648     -0.020147
     -3.04705      7.95817     10.37386         0.026593     -0.002453      0.085332
      1.58159      2.53154      1.66190        -0.011558      0.022862      0.027329
     10.85693      0.12067      1.72809        -0.062914      0.045812     -0.021160
      8.37995      6.71613      2.94832        -0.010521      0.049885     -0.107745
      3.78900      4.08719      5.98720         0.008023     -0.025466     -0.018002
     11.66648      1.25981      2.31781        -0.023077     -0.052426      0.000706
     -2.24691      9.13521     11.02579        -0.002411      0.054404      0.010185
      0.22507      5.83885     10.74625         0.028322      0.061325      0.049706
     -1.97719      6.65620      6.70082         0.023975     -0.010734     -0.067801
      1.81161      6.98143      6.87694         0.038760     -0.016463     -0.043176
      7.07394      2.01083      6.46288         0.002237      0.012354      0.034996
      4.89906     10.76117     11.21879         0.016932     -0.001513     -0.049452
      7.01817      9.68270      1.92730        -0.010809      0.010485      0.011594
     -4.84771     10.92304     11.51162         0.020563      0.012962     -0.000979
      8.85962      2.89851      2.57273        -0.018567      0.014528     -0.014676
      4.60067      5.26952      6.59079        -0.016181      0.050921      0.041541
      5.04178      2.52383      2.36006        -0.016950     -0.023385     -0.007091
      2.26114      9.22516     11.01426         0.002193      0.010048      0.004058
      0.16411     10.81959      6.73935         0.022722      0.006643     -0.002215
      9.24447      5.18739      6.69505        -0.007090     -0.028231      0.035604
      0.11986      2.57673     11.04668        -0.059309      0.045257     -0.001325
      2.17478      1.17775      2.08494        -0.000937     -0.015731      0.061835
      6.98949      6.66050      2.30181        -0.035451      0.011112      0.019694
     11.53879      4.06859      2.08495        -0.008626      0.027494      0.007875
     -2.58029     11.70600     10.74383        -0.014575      0.005873      0.002855
     -1.93910      3.98046     11.30647         0.074461     -0.033318      0.002467
     -2.31861      4.16370      6.58353        -0.025892      0.030200     -0.016854
      4.46482      7.91060      6.32768         0.040459     -0.074981     -0.026318
      4.87487      0.15405      7.05904         0.020316      0.044836     -0.017950
      4.58876      8.26587     11.02020        -0.005561     -0.027241     -0.008825
      4.75424      8.01245      2.46511        -0.028498     -0.075234      0.049558
      4.74243      0.02740      2.38153        -0.035541      0.027982      0.011028
     -4.52726      7.98582      6.59703        -0.063358      0.025089     -0.011995
      2.37477      4.24789     11.17911         0.000219     -0.069416      0.029454
      2.43090      3.65978      2.22910        -0.000838      0.059507     -0.029903
      9.29369      0.09659     11.22653         0.002136      0.005291     -0.005463
      8.94594      8.16384      2.58839        -0.033111     -0.010273      0.017431
      9.07339      0.29218      7.01470        -0.003489     -0.039539     -0.019394
      2.30354      4.35418      6.34492         0.034768     -0.003580     -0.012469
     -4.51390      8.15971     10.73617        -0.023266      0.003989      0.026741
      9.36637      0.27639      2.17879         0.076407      0.015602     -0.005037
      0.18042      2.64966      2.22289        -0.000156     -0.000868      0.031834
     -0.14146     10.70705     11.19201         0.015266      0.004577      0.006829
     -2.53143      6.67519     10.99134         0.006113     -0.011463      0.033028
     -0.06104      5.05476      6.86710        -0.070080      0.030807      0.018207
      2.43940      9.83732      6.72293        -0.001666     -0.027217      0.012656
      4.26315      2.81518      6.64509        -0.011684      0.025493      0.004891
      6.83166      9.18373     11.37788        -0.023684     -0.006710      0.006225
      4.42071     10.78952      2.26263        -0.015403      0.033665      0.013144
      2.61116      1.34091     11.19855         0.028714     -0.061429     -0.018544
      9.28091      5.70632      2.30374         0.030100      0.006535      0.017439
      6.79672      6.64022      6.72276        -0.059616      0.008788      0.014884
      6.97507      0.98770      2.64198         0.045098      0.007226     -0.015026
     -2.09206      9.49312      6.55935         0.021091      0.009828     -0.028676
      2.67532      6.77444     10.75580         0.001997      0.014162     -0.023569
      4.72578      5.35736      2.12922         0.013401      0.041711      0.012460
     11.76744      1.55067     11.14801         0.015329      0.011849     -0.025049
     -4.49107     10.41377      1.85679        -0.005345     -0.005025      0.014366
      9.65800      2.72248      6.50308        -0.029754      0.045830      0.010525
     -1.19473      2.46515     13.15668         0.018169      0.011392      0.021227
     -1.33737     10.40199      8.87383         0.010880     -0.028423     -0.058997
     -1.70047      5.19157      8.76157         0.032732     -0.006084     -0.030610
      3.30160      8.33792      8.89303        -0.020634     -0.007971     -0.063693
      5.29081      1.24211      4.49301         0.021269     -0.003600     -0.019099
      5.14067      9.26826     13.22512         0.034141     -0.001028      0.079174
      3.63864      0.05270     13.11123        -0.039563      0.035281      0.023508
     10.22234      4.24166      4.57794        -0.002383      0.022600      0.062960
      5.50414      6.38832      4.42552        -0.013867      0.019993      0.018742
     -2.83822      7.98703      8.88907         0.021256      0.012862     -0.076417
      1.80412      5.15466      8.78368         0.021690     -0.020950      0.010518
      3.93416      4.03252      4.49652        -0.007609     -0.008798      0.009395
     10.90320      0.10860      0.21946         0.005272     -0.005297     -0.016705
      8.61913      8.81392      0.20450        -0.009467     -0.007369     -0.039926
      8.76706      1.14818      4.57126        -0.037011      0.024373      0.059256
      1.50627     10.77029      8.85780         0.006165     -0.018387     -0.024825
      1.58517      2.61436      0.14679         0.011593     -0.039209     -0.040955
      8.35297      6.61707      4.43542         0.007832     -0.000943      0.046440
 -----------------------------------------------------------------------------------
    total drift:                                0.094421     -0.038162     -0.139557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.11345390 eV

  energy  without entropy=    -1006.11345390  energy(sigma->0) =    -1006.11345390
 
 d Force = 0.3854518E-02[ 0.500E-03, 0.721E-02]  d Energy = 0.3280291E-02 0.574E-03
 d Force =-0.3572568E+02[-0.356E+02,-0.359E+02]  d Ewald  =-0.4082342E+02 0.510E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3528: real time      2.3630


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.11671     -0.09881      0.05515
     -0.09887     -0.08732      0.12861
      0.05529      0.12614     -0.37494
  FORCES: max atom, RMS     0.183960    0.061255
  FORCE total and by dimension    0.639525    0.133372
  Stress total and by dimension    0.468949    0.374941


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0185: real time      0.0188
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43113.22 KBytes
  max/ min on nodes  :       1524.33        915.35

    ORTHCH:  cpu time      0.1602: real time      0.1610
    POTLOK:  cpu time      2.2838: real time      2.2900
    EDDIAG:  cpu time      0.4745: real time      0.4757
     LOOP+:  cpu time    506.3032: real time    507.7767


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    TRIAL :  cpu time      2.3477: real time      2.3546
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.3576: real time      2.3646

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) : 0.5435829E-02  (-0.8130830E-01)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955437 magnetization       0.0183039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61812.74337347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48891572
  PAW double counting   =     84686.64077127   -92119.99487247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.67191251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10801806 eV

  energy without entropy =    -1006.10801806  energy(sigma->0) =    -1006.10801806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    TRIAL :  cpu time      3.2844: real time      3.2936
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2859: real time      3.2952

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.7595118E-02  (-0.7595117E-02)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955437 magnetization       0.0183039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61812.74337347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48891572
  PAW double counting   =     84686.64077127   -92119.99487247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.67950763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11561318 eV

  energy without entropy =    -1006.11561318  energy(sigma->0) =    -1006.11561318


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    TRIAL :  cpu time      3.2375: real time      3.2467
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2385: real time      3.2481

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.1816633E-03  (-0.1816642E-03)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955437 magnetization       0.0183039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61812.74337347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48891572
  PAW double counting   =     84686.64077127   -92119.99487247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.67968930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11579484 eV

  energy without entropy =    -1006.11579484  energy(sigma->0) =    -1006.11579484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4217: real time      3.4316
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4230: real time      3.4331

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1440282E-04  (-0.1440235E-04)
 number of electron     770.9999989 magnetization      -1.0000000
 augmentation part      164.1955437 magnetization       0.0183039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61812.74337347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48891572
  PAW double counting   =     84686.64077127   -92119.99487247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.67970370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11580925 eV

  energy without entropy =    -1006.11580925  energy(sigma->0) =    -1006.11580925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2957: real time      3.3051
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1611: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      3.4591: real time      3.4691

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.2494940E-05  (-0.2494921E-05)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1962850 magnetization       0.0171836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61812.74337347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48891572
  PAW double counting   =     84686.64077127   -92119.99487247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.67970619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11581174 eV

  energy without entropy =    -1006.11581174  energy(sigma->0) =    -1006.11581174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4995
    SETDIJ:  cpu time      1.7774: real time      1.7821
    TRIAL :  cpu time      1.7209: real time      1.7262
    CORREC:  cpu time      3.0540: real time      3.0627
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1879: real time      7.2090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1126955E-02  (-0.8956592E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1988114 magnetization       0.0171309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61804.20405465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04177117
  PAW double counting   =     84693.81020542   -92127.45759382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.47746630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11468479 eV

  energy without entropy =    -1006.11468479  energy(sigma->0) =    -1006.11468479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4210
    SETDIJ:  cpu time      1.8647: real time      1.8699
    TRIAL :  cpu time      1.7041: real time      1.7090
    CORREC:  cpu time     12.7935: real time     12.8301
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time     16.9252: real time     16.9736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8461426E-04  (-0.5180277E-03)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2132614 magnetization       0.0172956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61804.81029135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06942248
  PAW double counting   =     84694.07050050   -92127.93405811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.68279632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11476940 eV

  energy without entropy =    -1006.11476940  energy(sigma->0) =    -1006.11476940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4914: real time      0.4928
    SETDIJ:  cpu time      1.8379: real time      1.8430
    TRIAL :  cpu time      2.0216: real time      2.0276
    CORREC:  cpu time      3.2856: real time      3.2948
    CHARGE:  cpu time      0.1379: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.7757: real time      7.7981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8910192E-03  (-0.5814317E-03)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2159313 magnetization       0.0176376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61814.04718870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65919359
  PAW double counting   =     84678.82642914   -92112.14805912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21594.57670670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11387838 eV

  energy without entropy =    -1006.11387838  energy(sigma->0) =    -1006.11387838


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4246
    SETDIJ:  cpu time      1.8783: real time      1.8833
    TRIAL :  cpu time      1.7600: real time      1.7654
    CORREC:  cpu time      3.1276: real time      3.1365
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3279: real time      7.3492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5714047E-03  (-0.5448311E-03)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2230441 magnetization       0.0176823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61812.13668872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54979770
  PAW double counting   =     84679.99861929   -92113.32501953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.37361193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11444979 eV

  energy without entropy =    -1006.11444979  energy(sigma->0) =    -1006.11444979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4198
    SETDIJ:  cpu time      1.8672: real time      1.8725
    TRIAL :  cpu time      1.6997: real time      1.7046
    CORREC:  cpu time      3.1362: real time      3.1456
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2604: real time      7.2817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4759908E-03  (-0.2165131E-03)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2181321 magnetization       0.0173094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61810.76036768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44544609
  PAW double counting   =     84683.46246467   -92117.36072900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.07419326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11492578 eV

  energy without entropy =    -1006.11492578  energy(sigma->0) =    -1006.11492578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4467
    SETDIJ:  cpu time      1.8905: real time      1.8960
    TRIAL :  cpu time      1.7687: real time      1.7739
    CORREC:  cpu time      3.2700: real time      3.2807
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5193: real time      7.5427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451763E-03  (-0.7633662E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2108055 magnetization       0.0170943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61809.69951171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37620410
  PAW double counting   =     84685.29048294   -92119.11053168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.14416801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11507095 eV

  energy without entropy =    -1006.11507095  energy(sigma->0) =    -1006.11507095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4992: real time      0.5006
    SETDIJ:  cpu time      1.8468: real time      1.8520
    TRIAL :  cpu time      2.0452: real time      2.0512
    CORREC:  cpu time      3.2824: real time      3.2916
    CHARGE:  cpu time      0.1495: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.8240: real time      7.8469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2965817E-04  (-0.5278275E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2034959 magnetization       0.0170023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61809.11252929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34055979
  PAW double counting   =     84686.21484794   -92119.81222373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.91820873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11510061 eV

  energy without entropy =    -1006.11510061  energy(sigma->0) =    -1006.11510061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4266
    SETDIJ:  cpu time      1.8541: real time      1.8590
    TRIAL :  cpu time      1.7300: real time      1.7353
    CORREC:  cpu time      3.1076: real time      3.1166
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2553: real time      7.2766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1317746E-04  (-0.1840816E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.2003636 magnetization       0.0171142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.82801660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31866127
  PAW double counting   =     84687.34100695   -92120.80665701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.31256180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11511379 eV

  energy without entropy =    -1006.11511379  energy(sigma->0) =    -1006.11511379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4187
    SETDIJ:  cpu time      1.8472: real time      1.8524
    TRIAL :  cpu time      1.7034: real time      1.7085
    CORREC:  cpu time      3.1134: real time      3.1222
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2202: real time      7.2414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403528E-04  (-0.2779334E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1952156 magnetization       0.0175213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.64862105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30709742
  PAW double counting   =     84687.73060240   -92121.14709002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.52956999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11512782 eV

  energy without entropy =    -1006.11512782  energy(sigma->0) =    -1006.11512782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4265
    SETDIJ:  cpu time      1.8628: real time      1.8677
    TRIAL :  cpu time      1.7984: real time      1.8037
    CORREC:  cpu time      3.1911: real time      3.2002
    CHARGE:  cpu time      0.1425: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4191: real time      7.4426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2662830E-04  (-0.2682935E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1963141 magnetization       0.0174052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.12483278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27612063
  PAW double counting   =     84688.37709814   -92121.78459599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.03139785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11515445 eV

  energy without entropy =    -1006.11515445  energy(sigma->0) =    -1006.11515445


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4883
    SETDIJ:  cpu time      1.8526: real time      1.8576
    TRIAL :  cpu time      1.8956: real time      1.9013
    CORREC:  cpu time      3.2578: real time      3.2676
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.6424: real time      7.6645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3107318E-04  (-0.2317932E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1997514 magnetization       0.0169741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.18911329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27863698
  PAW double counting   =     84688.38387152   -92121.84759318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.91344096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11518553 eV

  energy without entropy =    -1006.11518553  energy(sigma->0) =    -1006.11518553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4317
    SETDIJ:  cpu time      1.8490: real time      1.8542
    TRIAL :  cpu time      1.7136: real time      1.7208
    CORREC:  cpu time      3.1180: real time      3.1288
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2500: real time      7.2786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730716E-04  (-0.2668884E-04)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1994275 magnetization       0.0170612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.15003994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27762735
  PAW double counting   =     84687.94160402   -92121.49320401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86364367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11520283 eV

  energy without entropy =    -1006.11520283  energy(sigma->0) =    -1006.11520283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4209
    SETDIJ:  cpu time      1.8577: real time      1.8629
    TRIAL :  cpu time      1.7035: real time      1.7087
    CORREC:  cpu time      3.1249: real time      3.1340
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2447: real time      7.2680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2516095E-04  (-0.5530224E-05)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1990889 magnetization       0.0171608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.14141219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27756582
  PAW double counting   =     84687.90430071   -92121.43665429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.89148144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11522799 eV

  energy without entropy =    -1006.11522799  energy(sigma->0) =    -1006.11522799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4245
    SETDIJ:  cpu time      1.8639: real time      1.8691
    TRIAL :  cpu time      1.8003: real time      1.8055
    CORREC:  cpu time      3.2464: real time      3.2562
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      7.5034: real time      7.5258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3800160E-05  (-0.5857067E-06)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1989280 magnetization       0.0171948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.15017215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27831172
  PAW double counting   =     84687.86900079   -92121.38515278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.89967278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523179 eV

  energy without entropy =    -1006.11523179  energy(sigma->0) =    -1006.11523179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4975: real time      0.4988
    SETDIJ:  cpu time      2.0216: real time      2.0271
    TRIAL :  cpu time      1.9497: real time      1.9555
    CORREC:  cpu time      3.3170: real time      3.3264
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.9335: real time      7.9562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3534806E-06  (-0.6570938E-06)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1986787 magnetization       0.0172203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.16132059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27901378
  PAW double counting   =     84687.84759367   -92121.35711640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.89585531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523144 eV

  energy without entropy =    -1006.11523144  energy(sigma->0) =    -1006.11523144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4262
    SETDIJ:  cpu time      1.9003: real time      1.9056
    TRIAL :  cpu time      1.7074: real time      1.7125
    CORREC:  cpu time      3.1586: real time      3.1678
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3297: real time      7.3511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5878828E-06  (-0.6045506E-06)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1985693 magnetization       0.0172227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.17440312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28001293
  PAW double counting   =     84687.79610686   -92121.29342358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.89597852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523203 eV

  energy without entropy =    -1006.11523203  energy(sigma->0) =    -1006.11523203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4234
    SETDIJ:  cpu time      1.8802: real time      1.8852
    TRIAL :  cpu time      1.7080: real time      1.7132
    CORREC:  cpu time      3.1387: real time      3.1476
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2874: real time      7.3083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5972834E-06  (-0.1313649E-05)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1981983 magnetization       0.0172269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.18644774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28083410
  PAW double counting   =     84687.75950291   -92121.25208039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.88949490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523263 eV

  energy without entropy =    -1006.11523263  energy(sigma->0) =    -1006.11523263


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      1.8729: real time      1.8781
    TRIAL :  cpu time      1.8208: real time      1.8263
    CORREC:  cpu time      3.2107: real time      3.2197
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.4878: real time      7.5093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348715E-05  (-0.6642225E-06)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1982258 magnetization       0.0172268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.21762592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28316259
  PAW double counting   =     84687.63389756   -92121.10853684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87858478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523397 eV

  energy without entropy =    -1006.11523397  energy(sigma->0) =    -1006.11523397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4922: real time      0.4935
    SETDIJ:  cpu time      1.8653: real time      1.8705
    TRIAL :  cpu time      1.7738: real time      1.7791
    CORREC:  cpu time      3.2811: real time      3.2904
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.5571: real time      7.5789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6710325E-06  (-0.3907570E-06)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1982065 magnetization       0.0172245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.22371362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28356634
  PAW double counting   =     84687.61074220   -92121.08699238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87129059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523464 eV

  energy without entropy =    -1006.11523464  energy(sigma->0) =    -1006.11523464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4319
    SETDIJ:  cpu time      1.8830: real time      1.8883
    TRIAL :  cpu time      1.7143: real time      1.7197
    CORREC:  cpu time      3.1375: real time      3.1466
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3031: real time      7.3248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561712E-06  (-0.2277012E-06)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1981632 magnetization       0.0172220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23059802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28404849
  PAW double counting   =     84687.58301958   -92121.05886675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86529151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523480 eV

  energy without entropy =    -1006.11523480  energy(sigma->0) =    -1006.11523480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4199
    SETDIJ:  cpu time      1.8870: real time      1.8923
    TRIAL :  cpu time      1.7024: real time      1.7074
    CORREC:  cpu time      3.1301: real time      3.1390
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2764: real time      7.2973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1175940E-06  (-0.6895647E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1981335 magnetization       0.0172203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23285294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28419112
  PAW double counting   =     84687.57899898   -92121.05328946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86473578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523468 eV

  energy without entropy =    -1006.11523468  energy(sigma->0) =    -1006.11523468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4196
    SETDIJ:  cpu time      1.8785: real time      1.8835
    TRIAL :  cpu time      1.8567: real time      1.8623
    CORREC:  cpu time      3.2203: real time      3.2294
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.5239: real time      7.5456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1881417E-06  (-0.5132172E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1981068 magnetization       0.0172189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23418839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28427853
  PAW double counting   =     84687.57641409   -92121.04962294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86456919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523450 eV

  energy without entropy =    -1006.11523450  energy(sigma->0) =    -1006.11523450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4888: real time      0.4901
    SETDIJ:  cpu time      1.9212: real time      1.9265
    TRIAL :  cpu time      1.9061: real time      1.9117
    CORREC:  cpu time      3.2624: real time      3.2718
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.7218: real time      7.7440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1857115E-06  (-0.4560710E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1980805 magnetization       0.0172175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23531753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28435277
  PAW double counting   =     84687.57429612   -92121.04655238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86446670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523431 eV

  energy without entropy =    -1006.11523431  energy(sigma->0) =    -1006.11523431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4400: real time      0.4413
    SETDIJ:  cpu time      1.8676: real time      1.8728
    TRIAL :  cpu time      1.8156: real time      1.8211
    CORREC:  cpu time      3.1222: real time      3.1309
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3837: real time      7.4049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1855951E-06  (-0.4383264E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1980535 magnetization       0.0172162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23632625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28441974
  PAW double counting   =     84687.57240504   -92121.04374388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86444218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523412 eV

  energy without entropy =    -1006.11523412  energy(sigma->0) =    -1006.11523412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4204
    SETDIJ:  cpu time      1.8778: real time      1.8831
    TRIAL :  cpu time      1.7074: real time      1.7124
    CORREC:  cpu time      3.1445: real time      3.1535
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2874: real time      7.3085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1885346E-06  (-0.4400696E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1980250 magnetization       0.0172149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23726054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28448227
  PAW double counting   =     84687.57065667   -92121.04107350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86449225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523394 eV

  energy without entropy =    -1006.11523394  energy(sigma->0) =    -1006.11523394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4201
    SETDIJ:  cpu time      1.8680: real time      1.8729
    TRIAL :  cpu time      1.8208: real time      1.8265
    CORREC:  cpu time      3.1954: real time      3.2044
    CHARGE:  cpu time      0.1695: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.4736: real time      7.4954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1923036E-06  (-0.4540333E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1979944 magnetization       0.0172135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23815308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28454234
  PAW double counting   =     84687.56900616   -92121.03846637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86461620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523374 eV

  energy without entropy =    -1006.11523374  energy(sigma->0) =    -1006.11523374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4885: real time      0.4898
    SETDIJ:  cpu time      1.9076: real time      1.9129
    TRIAL :  cpu time      1.7959: real time      1.8012
    CORREC:  cpu time      3.3149: real time      3.3244
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6604: real time      7.6822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1928420E-06  (-0.4724832E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1979613 magnetization       0.0172121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23902477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28460117
  PAW double counting   =     84687.56743280   -92121.03587915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86481701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523355 eV

  energy without entropy =    -1006.11523355  energy(sigma->0) =    -1006.11523355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4566
    SETDIJ:  cpu time      1.8832: real time      1.8884
    TRIAL :  cpu time      1.7831: real time      1.7883
    CORREC:  cpu time      3.1945: real time      3.2039
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4562: real time      7.4777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1860753E-06  (-0.4837575E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1979263 magnetization       0.0172107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.23988216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28465898
  PAW double counting   =     84687.56594850   -92121.03331524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86509685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523336 eV

  energy without entropy =    -1006.11523336  energy(sigma->0) =    -1006.11523336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4250
    SETDIJ:  cpu time      1.8662: real time      1.8714
    TRIAL :  cpu time      1.7036: real time      1.7089
    CORREC:  cpu time      3.1338: real time      3.1426
    CHARGE:  cpu time      0.1369: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2652: real time      7.2865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1726294E-06  (-0.4856051E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1978901 magnetization       0.0172094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24071419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28471479
  PAW double counting   =     84687.56459518   -92121.03083300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86544938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523319 eV

  energy without entropy =    -1006.11523319  energy(sigma->0) =    -1006.11523319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8712: real time      1.8765
    TRIAL :  cpu time      1.9302: real time      1.9360
    CORREC:  cpu time      3.2942: real time      3.3039
    CHARGE:  cpu time      0.1495: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.6672: real time      7.6894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1595472E-06  (-0.4805283E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1978532 magnetization       0.0172082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24151164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28476779
  PAW double counting   =     84687.56340662   -92121.02848663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86586258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523303 eV

  energy without entropy =    -1006.11523303  energy(sigma->0) =    -1006.11523303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4987: real time      0.5001
    SETDIJ:  cpu time      1.9732: real time      1.9786
    TRIAL :  cpu time      1.9124: real time      1.9178
    CORREC:  cpu time      3.3418: real time      3.3513
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.8712: real time      7.8934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1531735E-06  (-0.4743363E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1978157 magnetization       0.0172072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24227152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28481767
  PAW double counting   =     84687.56239634   -92121.02630467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86632412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523288 eV

  energy without entropy =    -1006.11523288  energy(sigma->0) =    -1006.11523288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4425
    SETDIJ:  cpu time      1.8608: real time      1.8658
    TRIAL :  cpu time      1.7083: real time      1.7135
    CORREC:  cpu time      3.1489: real time      3.1579
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2972: real time      7.3180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1531589E-06  (-0.4698716E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1977777 magnetization       0.0172064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24299779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28486463
  PAW double counting   =     84687.56155580   -92121.02428258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86682619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523273 eV

  energy without entropy =    -1006.11523273  energy(sigma->0) =    -1006.11523273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4225
    SETDIJ:  cpu time      1.8624: real time      1.8676
    TRIAL :  cpu time      1.6995: real time      1.7047
    CORREC:  cpu time      3.1440: real time      3.1529
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2651: real time      7.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1554145E-06  (-0.4682483E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1977390 magnetization       0.0172057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24369746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28490912
  PAW double counting   =     84687.56086462   -92121.02239760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86736466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523257 eV

  energy without entropy =    -1006.11523257  energy(sigma->0) =    -1006.11523257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4247
    SETDIJ:  cpu time      1.8617: real time      1.8668
    TRIAL :  cpu time      1.8655: real time      1.8708
    CORREC:  cpu time      3.2556: real time      3.2650
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.5496: real time      7.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1562148E-06  (-0.4694063E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1976996 magnetization       0.0172052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24437540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28495142
  PAW double counting   =     84687.56030351   -92121.02062669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86793866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523241 eV

  energy without entropy =    -1006.11523241  energy(sigma->0) =    -1006.11523241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4817: real time      0.4830
    SETDIJ:  cpu time      1.8609: real time      1.8661
    TRIAL :  cpu time      1.7612: real time      1.7664
    CORREC:  cpu time      3.2547: real time      3.2642
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.5135: real time      7.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1516310E-06  (-0.4695196E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1976596 magnetization       0.0172048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24503837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28499194
  PAW double counting   =     84687.55985679   -92121.01894985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86854618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523226 eV

  energy without entropy =    -1006.11523226  energy(sigma->0) =    -1006.11523226


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4524
    SETDIJ:  cpu time      1.8527: real time      1.8579
    TRIAL :  cpu time      1.7228: real time      1.7278
    CORREC:  cpu time      3.1159: real time      3.1251
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2820: real time      7.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1449953E-06  (-0.4697216E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1976190 magnetization       0.0172044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24568688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28503069
  PAW double counting   =     84687.55951388   -92121.01736121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86918201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523212 eV

  energy without entropy =    -1006.11523212  energy(sigma->0) =    -1006.11523212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4227
    SETDIJ:  cpu time      1.8631: real time      1.8681
    TRIAL :  cpu time      1.7099: real time      1.7146
    CORREC:  cpu time      3.1259: real time      3.1347
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2577: real time      7.2782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1379667E-06  (-0.4703509E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1975780 magnetization       0.0172042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24632369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28506784
  PAW double counting   =     84687.55926567   -92121.01585334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.86984187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523198 eV

  energy without entropy =    -1006.11523198  energy(sigma->0) =    -1006.11523198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4198
    SETDIJ:  cpu time      1.8472: real time      1.8524
    TRIAL :  cpu time      1.7995: real time      1.8051
    CORREC:  cpu time      3.2045: real time      3.2136
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4084: real time      7.4297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1312292E-06  (-0.4740482E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1975363 magnetization       0.0172040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24695152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28510350
  PAW double counting   =     84687.55910438   -92121.01441893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87052269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523185 eV

  energy without entropy =    -1006.11523185  energy(sigma->0) =    -1006.11523185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4702
    SETDIJ:  cpu time      2.0012: real time      2.0067
    TRIAL :  cpu time      1.7680: real time      1.7735
    CORREC:  cpu time      3.2538: real time      3.2629
    CHARGE:  cpu time      0.1672: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      7.6606: real time      7.6826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1242588E-06  (-0.4835239E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1974935 magnetization       0.0172039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24757940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28513821
  PAW double counting   =     84687.55902756   -92121.01304843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87122307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523172 eV

  energy without entropy =    -1006.11523172  energy(sigma->0) =    -1006.11523172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8646: real time      1.8698
    TRIAL :  cpu time      1.6997: real time      1.7049
    CORREC:  cpu time      3.1359: real time      3.1448
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2820: real time      7.3029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1172739E-06  (-0.5066154E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1974483 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24822224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28517281
  PAW double counting   =     84687.55903488   -92121.01172554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87194493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523161 eV

  energy without entropy =    -1006.11523161  energy(sigma->0) =    -1006.11523161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4234
    SETDIJ:  cpu time      1.8550: real time      1.8602
    TRIAL :  cpu time      1.7101: real time      1.7150
    CORREC:  cpu time      3.1286: real time      3.1374
    CHARGE:  cpu time      0.1368: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2538: real time      7.2749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1081789E-06  (-0.5488006E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1973990 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24890960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28520898
  PAW double counting   =     84687.55911561   -92121.01040016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87269974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523150 eV

  energy without entropy =    -1006.11523150  energy(sigma->0) =    -1006.11523150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.8534: real time      1.8584
    TRIAL :  cpu time      1.8128: real time      1.8184
    CORREC:  cpu time      3.2846: real time      3.2941
    EDDIAG:  cpu time      0.5426: real time      0.5442
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      8.0609: real time      8.0842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9646465E-07  (-0.6233719E-07)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1973427 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.29575021
  Ewald energy   TEWEN  =     -7983.40013841
  -Hartree energ DENC   =    -61808.24968112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28524880
  PAW double counting   =     84687.55927837   -92121.00902437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.87350649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11523140 eV

  energy without entropy =    -1006.11523140  energy(sigma->0) =    -1006.11523140


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0554


 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 -85.5715       2 -52.7979       3 -52.3235       4 -52.4819       5 -53.3376
       6 -52.1762       7 -52.3396       8 -53.3259       9 -53.0741      10-104.4699
      11-105.3196      12-105.2534      13-105.2191      14-104.6582      15-104.7389
      16-104.4629      17-105.2622      18-105.5092      19-105.8262      20-104.5674
      21-106.0437      22-105.0373      23-104.5919      24 -85.6589      25 -85.5630
      26 -85.1163      27 -85.0409      28 -85.3336      29 -85.3882      30 -85.6398
      31 -84.2335      32 -85.1275      33 -84.9089      34 -84.4269      35 -84.7503
      36 -85.3864      37 -85.3838      38-124.7538      39-125.7371      40-123.9724
      41-125.3257      42-124.3433      43-124.3773      44-125.1665      45-125.5539
      46-125.4149      47-124.1055      48-126.1072      49-125.1430      50-125.1411
      51-125.6206      52-125.3729      53-124.5568      54-124.8995      55-125.8539
      56-122.4440      57-125.7751      58-124.5814      59-126.8109      60-123.8516
      61-123.7244      62-126.5253      63-123.9254      64-125.1561      65-122.4463
      66-123.7523      67-124.6916      68-122.4484      69-126.6834      70-125.8903
      71-126.0606      72-125.1997      73-125.5875      74-124.5601      75-123.8541
      76-125.0022      77-126.2531      78-125.1010      79-125.2747      80-125.4985
      81-124.9587      82-125.0597      83-125.1751      84-123.7260      85-125.8418
      86-123.5689      87-125.8216      88-123.8837      89-124.4560      90-125.5979
      91-126.2475      92-124.5280      93-124.8175      94-125.5069      95-125.3194
      96-125.1314      97-125.4296      98-125.3239      99-125.4190     100-124.7361
     101-124.9824     102-125.0613     103-125.3995     104-124.8796     105-125.6389
     106-125.2684     107-125.0881     108-124.7831     109-125.3043
 
 
 
 E-fermi :   1.6228     XC(G=0):  -6.9068     alpha+bet : -6.3359

 Fermi energy:         1.6228068139

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2842      1.00000
      2    -139.2708      1.00000
      3    -139.0176      1.00000
      4    -138.7336      1.00000
      5    -138.4239      1.00000
      6    -138.2753      1.00000
      7    -138.2581      1.00000
      8    -138.1087      1.00000
      9    -112.8589      1.00000
     10    -106.8677      1.00000
     11    -106.6501      1.00000
     12    -106.3348      1.00000
     13    -106.1433      1.00000
     14    -106.0844      1.00000
     15    -106.0774      1.00000
     16    -106.0425      1.00000
     17    -105.8611      1.00000
     18    -105.5637      1.00000
     19    -105.4807      1.00000
     20    -105.4136      1.00000
     21    -105.3887      1.00000
     22    -105.2932      1.00000
     23    -105.2867      1.00000
     24     -93.5301      1.00000
     25     -93.5226      1.00000
     26     -93.5111      1.00000
     27     -93.4941      1.00000
     28     -93.4592      1.00000
     29     -93.4492      1.00000
     30     -93.2618      1.00000
     31     -93.2469      1.00000
     32     -93.1968      1.00000
     33     -92.9849      1.00000
     34     -92.9596      1.00000
     35     -92.9004      1.00000
     36     -92.6855      1.00000
     37     -92.6454      1.00000
     38     -92.5896      1.00000
     39     -92.5447      1.00000
     40     -92.5375      1.00000
     41     -92.4826      1.00000
     42     -92.4660      1.00000
     43     -92.4356      1.00000
     44     -92.4149      1.00000
     45     -92.3768      1.00000
     46     -92.3308      1.00000
     47     -92.2621      1.00000
     48     -68.7958      1.00000
     49     -68.7574      1.00000
     50     -68.7358      1.00000
     51     -66.6103      1.00000
     52     -66.5948      1.00000
     53     -66.5857      1.00000
     54     -66.3965      1.00000
     55     -66.3753      1.00000
     56     -66.3655      1.00000
     57     -66.0921      1.00000
     58     -66.0668      1.00000
     59     -66.0298      1.00000
     60     -65.9085      1.00000
     61     -65.8665      1.00000
     62     -65.8499      1.00000
     63     -65.8436      1.00000
     64     -65.8412      1.00000
     65     -65.8172      1.00000
     66     -65.8056      1.00000
     67     -65.7977      1.00000
     68     -65.7774      1.00000
     69     -65.7759      1.00000
     70     -65.7727      1.00000
     71     -65.7324      1.00000
     72     -65.6173      1.00000
     73     -65.5978      1.00000
     74     -65.5535      1.00000
     75     -65.3378      1.00000
     76     -65.3060      1.00000
     77     -65.2498      1.00000
     78     -65.2283      1.00000
     79     -65.2243      1.00000
     80     -65.1954      1.00000
     81     -65.1704      1.00000
     82     -65.1573      1.00000
     83     -65.1519      1.00000
     84     -65.1234      1.00000
     85     -65.0720      1.00000
     86     -65.0708      1.00000
     87     -65.0571      1.00000
     88     -65.0523      1.00000
     89     -65.0408      1.00000
     90     -65.0156      1.00000
     91     -64.9686      1.00000
     92     -64.9545      1.00000
     93     -25.4863      1.00000
     94     -25.3601      1.00000
     95     -25.1993      1.00000
     96     -24.8067      1.00000
     97     -24.5735      1.00000
     98     -24.5227      1.00000
     99     -24.4207      1.00000
    100     -24.3918      1.00000
    101     -24.2819      1.00000
    102     -24.1889      1.00000
    103     -24.1293      1.00000
    104     -24.0464      1.00000
    105     -23.7975      1.00000
    106     -23.5642      1.00000
    107     -23.2749      1.00000
    108     -22.9308      1.00000
    109     -22.9107      1.00000
    110     -22.7700      1.00000
    111     -22.7520      1.00000
    112     -22.6543      1.00000
    113     -22.6193      1.00000
    114     -22.5666      1.00000
    115     -22.4802      1.00000
    116     -22.4207      1.00000
    117     -22.4069      1.00000
    118     -22.3785      1.00000
    119     -22.3048      1.00000
    120     -22.2329      1.00000
    121     -22.1755      1.00000
    122     -22.1295      1.00000
    123     -22.0972      1.00000
    124     -22.0888      1.00000
    125     -22.0534      1.00000
    126     -22.0310      1.00000
    127     -22.0164      1.00000
    128     -21.9517      1.00000
    129     -21.9181      1.00000
    130     -21.9024      1.00000
    131     -21.8812      1.00000
    132     -21.8573      1.00000
    133     -21.8197      1.00000
    134     -21.8032      1.00000
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    520       9.8886      0.00000
 Fermi energy:         1.6228068139

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2841      1.00000
      2    -139.2707      1.00000
      3    -139.0176      1.00000
      4    -138.7336      1.00000
      5    -138.4237      1.00000
      6    -138.2751      1.00000
      7    -138.2591      1.00000
      8    -138.1088      1.00000
      9    -112.8721      1.00000
     10    -106.8677      1.00000
     11    -106.6501      1.00000
     12    -106.3349      1.00000
     13    -106.1433      1.00000
     14    -106.0844      1.00000
     15    -106.0774      1.00000
     16    -106.0425      1.00000
     17    -105.8611      1.00000
     18    -105.5637      1.00000
     19    -105.4807      1.00000
     20    -105.4137      1.00000
     21    -105.3887      1.00000
     22    -105.2932      1.00000
     23    -105.2867      1.00000
     24     -93.5301      1.00000
     25     -93.5227      1.00000
     26     -93.5112      1.00000
     27     -93.4942      1.00000
     28     -93.4592      1.00000
     29     -93.4493      1.00000
     30     -93.2618      1.00000
     31     -93.2469      1.00000
     32     -93.1968      1.00000
     33     -92.9849      1.00000
     34     -92.9596      1.00000
     35     -92.9004      1.00000
     36     -92.6853      1.00000
     37     -92.6453      1.00000
     38     -92.5896      1.00000
     39     -92.5448      1.00000
     40     -92.5371      1.00000
     41     -92.4829      1.00000
     42     -92.4652      1.00000
     43     -92.4356      1.00000
     44     -92.4149      1.00000
     45     -92.3767      1.00000
     46     -92.3308      1.00000
     47     -92.2621      1.00000
     48     -68.8260      1.00000
     49     -68.7988      1.00000
     50     -68.7554      1.00000
     51     -66.6103      1.00000
     52     -66.5948      1.00000
     53     -66.5857      1.00000
     54     -66.3965      1.00000
     55     -66.3753      1.00000
     56     -66.3655      1.00000
     57     -66.0921      1.00000
     58     -66.0669      1.00000
     59     -66.0298      1.00000
     60     -65.9086      1.00000
     61     -65.8665      1.00000
     62     -65.8500      1.00000
     63     -65.8436      1.00000
     64     -65.8413      1.00000
     65     -65.8173      1.00000
     66     -65.8056      1.00000
     67     -65.7977      1.00000
     68     -65.7774      1.00000
     69     -65.7759      1.00000
     70     -65.7728      1.00000
     71     -65.7325      1.00000
     72     -65.6173      1.00000
     73     -65.5978      1.00000
     74     -65.5536      1.00000
     75     -65.3378      1.00000
     76     -65.3060      1.00000
     77     -65.2498      1.00000
     78     -65.2283      1.00000
     79     -65.2243      1.00000
     80     -65.1955      1.00000
     81     -65.1705      1.00000
     82     -65.1575      1.00000
     83     -65.1519      1.00000
     84     -65.1234      1.00000
     85     -65.0722      1.00000
     86     -65.0708      1.00000
     87     -65.0571      1.00000
     88     -65.0523      1.00000
     89     -65.0408      1.00000
     90     -65.0156      1.00000
     91     -64.9686      1.00000
     92     -64.9545      1.00000
     93     -25.4864      1.00000
     94     -25.3602      1.00000
     95     -25.2023      1.00000
     96     -24.8231      1.00000
     97     -24.5736      1.00000
     98     -24.5228      1.00000
     99     -24.4208      1.00000
    100     -24.3926      1.00000
    101     -24.2819      1.00000
    102     -24.1891      1.00000
    103     -24.1297      1.00000
    104     -24.0498      1.00000
    105     -23.7976      1.00000
    106     -23.5643      1.00000
    107     -23.2773      1.00000
    108     -22.9403      1.00000
    109     -22.9117      1.00000
    110     -22.7741      1.00000
    111     -22.7607      1.00000
    112     -22.6549      1.00000
    113     -22.6262      1.00000
    114     -22.5738      1.00000
    115     -22.4804      1.00000
    116     -22.4254      1.00000
    117     -22.4079      1.00000
    118     -22.3843      1.00000
    119     -22.3051      1.00000
    120     -22.2329      1.00000
    121     -22.1763      1.00000
    122     -22.1299      1.00000
    123     -22.0974      1.00000
    124     -22.0891      1.00000
    125     -22.0539      1.00000
    126     -22.0345      1.00000
    127     -22.0169      1.00000
    128     -21.9546      1.00000
    129     -21.9201      1.00000
    130     -21.9031      1.00000
    131     -21.8815      1.00000
    132     -21.8578      1.00000
    133     -21.8229      1.00000
    134     -21.8084      1.00000
    135     -21.7688      1.00000
    136     -21.7405      1.00000
    137     -21.7092      1.00000
    138     -21.6979      1.00000
    139     -21.6534      1.00000
    140     -21.6053      1.00000
    141     -21.5412      1.00000
    142     -21.5283      1.00000
    143     -21.4541      1.00000
    144     -21.3677      1.00000
    145     -21.3396      1.00000
    146     -21.2612      1.00000
    147     -21.1514      1.00000
    148     -21.1013      1.00000
    149     -21.0349      1.00000
    150     -20.7813      1.00000
    151     -20.7653      1.00000
    152     -20.6631      1.00000
    153     -20.4965      1.00000
    154     -20.4885      1.00000
    155     -20.4370      1.00000
    156     -20.3614      1.00000
    157     -20.2498      1.00000
    158     -20.1795      1.00000
    159     -20.0726      1.00000
    160     -20.0325      1.00000
    161     -19.9205      1.00000
    162     -18.5337      1.00000
    163     -18.5227      1.00000
    164     -18.5171      1.00000
    165     -13.8902      1.00000
    166     -13.4861      1.00000
    167     -13.3849      1.00000
    168     -12.7126      1.00000
    169     -12.6032      1.00000
    170     -12.3728      1.00000
    171     -12.3057      1.00000
    172     -11.7198      1.00000
    173     -11.6351      1.00000
    174     -11.5337      1.00000
    175     -11.4572      1.00000
    176     -11.3024      1.00000
    177     -11.1562      1.00000
    178     -10.9700      1.00000
    179     -10.7489      1.00000
    180     -10.6371      1.00000
    181     -10.4787      1.00000
    182     -10.4203      1.00000
    183     -10.1740      1.00000
    184     -10.1587      1.00000
    185     -10.0654      1.00000
    186     -10.0240      1.00000
    187      -9.9262      1.00000
    188      -9.8562      1.00000
    189      -9.7971      1.00000
    190      -9.7620      1.00000
    191      -9.6796      1.00000
    192      -9.6406      1.00000
    193      -9.5762      1.00000
    194      -9.4635      1.00000
    195      -9.4438      1.00000
    196      -9.3793      1.00000
    197      -9.3162      1.00000
    198      -9.2135      1.00000
    199      -9.1823      1.00000
    200      -9.1371      1.00000
    201      -9.0721      1.00000
    202      -9.0072      1.00000
    203      -8.9705      1.00000
    204      -8.9477      1.00000
    205      -8.8577      1.00000
    206      -8.7797      1.00000
    207      -8.7447      1.00000
    208      -8.7339      1.00000
    209      -8.6128      1.00000
    210      -8.5909      1.00000
    211      -8.5657      1.00000
    212      -8.5067      1.00000
    213      -8.4793      1.00000
    214      -8.4377      1.00000
    215      -8.3682      1.00000
    216      -8.3124      1.00000
    217      -8.2331      1.00000
    218      -8.1056      1.00000
    219      -7.8979      1.00000
    220      -7.7788      1.00000
    221      -7.7508      1.00000
    222      -7.6240      1.00000
    223      -7.6002      1.00000
    224      -7.4148      1.00000
    225      -7.3637      1.00000
    226      -7.3231      1.00000
    227      -7.2720      1.00000
    228      -7.1792      1.00000
    229      -7.0516      1.00000
    230      -6.9748      1.00000
    231      -6.9578      1.00000
    232      -6.8625      1.00000
    233      -6.8153      1.00000
    234      -6.7970      1.00000
    235      -6.7617      1.00000
    236      -6.7174      1.00000
    237      -6.6421      1.00000
    238      -6.6225      1.00000
    239      -6.5595      1.00000
    240      -6.5293      1.00000
    241      -6.5167      1.00000
    242      -6.5028      1.00000
    243      -6.4554      1.00000
    244      -6.4375      1.00000
    245      -6.4237      1.00000
    246      -6.3644      1.00000
    247      -6.3308      1.00000
    248      -6.3129      1.00000
    249      -6.2946      1.00000
    250      -6.2763      1.00000
    251      -6.2474      1.00000
    252      -6.2225      1.00000
    253      -6.2098      1.00000
    254      -6.1711      1.00000
    255      -6.1343      1.00000
    256      -6.1237      1.00000
    257      -6.0793      1.00000
    258      -6.0221      1.00000
    259      -5.9826      1.00000
    260      -5.9641      1.00000
    261      -5.9064      1.00000
    262      -5.8288      1.00000
    263      -5.7746      1.00000
    264      -5.7514      1.00000
    265      -5.7233      1.00000
    266      -5.6984      1.00000
    267      -5.6916      1.00000
    268      -5.6136      1.00000
    269      -5.5764      1.00000
    270      -5.5297      1.00000
    271      -5.4920      1.00000
    272      -5.4481      1.00000
    273      -5.4073      1.00000
    274      -5.3872      1.00000
    275      -5.3548      1.00000
    276      -5.3005      1.00000
    277      -5.2597      1.00000
    278      -5.2138      1.00000
    279      -5.2048      1.00000
    280      -5.1672      1.00000
    281      -5.1505      1.00000
    282      -5.1340      1.00000
    283      -5.1049      1.00000
    284      -5.0423      1.00000
    285      -5.0255      1.00000
    286      -4.9947      1.00000
    287      -4.9647      1.00000
    288      -4.9233      1.00000
    289      -4.9026      1.00000
    290      -4.8881      1.00000
    291      -4.8617      1.00000
    292      -4.8517      1.00000
    293      -4.8273      1.00000
    294      -4.8057      1.00000
    295      -4.7754      1.00000
    296      -4.7516      1.00000
    297      -4.6952      1.00000
    298      -4.6813      1.00000
    299      -4.6600      1.00000
    300      -4.6533      1.00000
    301      -4.6104      1.00000
    302      -4.6017      1.00000
    303      -4.5522      1.00000
    304      -4.5301      1.00000
    305      -4.5060      1.00000
    306      -4.4920      1.00000
    307      -4.4750      1.00000
    308      -4.4401      1.00000
    309      -4.4204      1.00000
    310      -4.3948      1.00000
    311      -4.3779      1.00000
    312      -4.3658      1.00000
    313      -4.3397      1.00000
    314      -4.3332      1.00000
    315      -4.2937      1.00000
    316      -4.2532      1.00000
    317      -4.2224      1.00000
    318      -4.2019      1.00000
    319      -4.1642      1.00000
    320      -4.1041      1.00000
    321      -4.0849      1.00000
    322      -4.0642      1.00000
    323      -4.0560      1.00000
    324      -4.0414      1.00000
    325      -4.0254      1.00000
    326      -4.0040      1.00000
    327      -3.9823      1.00000
    328      -3.9642      1.00000
    329      -3.9363      1.00000
    330      -3.9098      1.00000
    331      -3.9052      1.00000
    332      -3.8811      1.00000
    333      -3.8587      1.00000
    334      -3.8479      1.00000
    335      -3.8295      1.00000
    336      -3.8074      1.00000
    337      -3.7802      1.00000
    338      -3.7462      1.00000
    339      -3.7205      1.00000
    340      -3.6857      1.00000
    341      -3.6592      1.00000
    342      -3.6228      1.00000
    343      -3.6170      1.00000
    344      -3.5950      1.00000
    345      -3.5483      1.00000
    346      -3.5091      1.00000
    347      -3.5004      1.00000
    348      -3.4826      1.00000
    349      -3.4784      1.00000
    350      -3.4264      1.00000
    351      -3.4076      1.00000
    352      -3.3457      1.00000
    353      -3.3350      1.00000
    354      -3.3037      1.00000
    355      -3.2206      1.00000
    356      -3.2053      1.00000
    357      -3.1823      1.00000
    358      -3.1586      1.00000
    359      -3.1374      1.00000
    360      -3.1138      1.00000
    361      -3.0817      1.00000
    362      -3.0652      1.00000
    363      -3.0388      1.00000
    364      -3.0175      1.00000
    365      -3.0152      1.00000
    366      -2.9865      1.00000
    367      -2.9015      1.00000
    368      -2.8780      1.00000
    369      -2.8573      1.00000
    370      -2.8289      1.00000
    371      -2.7541      1.00000
    372      -2.6434      1.00000
    373      -2.6300      1.00000
    374      -2.5970      1.00000
    375      -2.2444      1.00000
    376      -2.2037      1.00000
    377      -2.1923      1.00000
    378      -2.0213      1.00000
    379      -2.0141      1.00000
    380      -1.9840      1.00000
    381       0.4381      1.00000
    382       0.4535      1.00000
    383       0.4828      1.00000
    384       0.4851      1.00000
    385       0.5563      1.00000
    386       1.2629      1.00000
    387       3.6311      0.00000
    388       4.3639      0.00000
    389       4.4560      0.00000
    390       4.6956      0.00000
    391       4.8445      0.00000
    392       5.0347      0.00000
    393       5.0584      0.00000
    394       5.2150      0.00000
    395       5.3437      0.00000
    396       5.4317      0.00000
    397       5.4849      0.00000
    398       5.6223      0.00000
    399       5.7322      0.00000
    400       5.7974      0.00000
    401       5.8935      0.00000
    402       5.9316      0.00000
    403       5.9760      0.00000
    404       6.0255      0.00000
    405       6.0355      0.00000
    406       6.0989      0.00000
    407       6.1729      0.00000
    408       6.2635      0.00000
    409       6.3470      0.00000
    410       6.3977      0.00000
    411       6.5196      0.00000
    412       6.5705      0.00000
    413       6.6227      0.00000
    414       6.6395      0.00000
    415       6.7003      0.00000
    416       6.7702      0.00000
    417       6.7877      0.00000
    418       6.8408      0.00000
    419       6.8863      0.00000
    420       6.9249      0.00000
    421       6.9393      0.00000
    422       6.9593      0.00000
    423       6.9770      0.00000
    424       7.0203      0.00000
    425       7.0617      0.00000
    426       7.0747      0.00000
    427       7.1018      0.00000
    428       7.1352      0.00000
    429       7.1469      0.00000
    430       7.1900      0.00000
    431       7.2035      0.00000
    432       7.2209      0.00000
    433       7.2638      0.00000
    434       7.2751      0.00000
    435       7.3249      0.00000
    436       7.3586      0.00000
    437       7.3703      0.00000
    438       7.4035      0.00000
    439       7.4136      0.00000
    440       7.4488      0.00000
    441       7.4794      0.00000
    442       7.5082      0.00000
    443       7.5150      0.00000
    444       7.5336      0.00000
    445       7.5720      0.00000
    446       7.6058      0.00000
    447       7.6348      0.00000
    448       7.6816      0.00000
    449       7.7068      0.00000
    450       7.7323      0.00000
    451       7.7619      0.00000
    452       7.7656      0.00000
    453       7.8076      0.00000
    454       7.8211      0.00000
    455       7.8773      0.00000
    456       7.9015      0.00000
    457       7.9328      0.00000
    458       7.9622      0.00000
    459       7.9915      0.00000
    460       8.0040      0.00000
    461       8.0452      0.00000
    462       8.0601      0.00000
    463       8.0676      0.00000
    464       8.1076      0.00000
    465       8.1347      0.00000
    466       8.1578      0.00000
    467       8.1771      0.00000
    468       8.2274      0.00000
    469       8.2411      0.00000
    470       8.2657      0.00000
    471       8.3220      0.00000
    472       8.3475      0.00000
    473       8.3734      0.00000
    474       8.4201      0.00000
    475       8.4252      0.00000
    476       8.4409      0.00000
    477       8.4817      0.00000
    478       8.5205      0.00000
    479       8.5368      0.00000
    480       8.5829      0.00000
    481       8.6471      0.00000
    482       8.6567      0.00000
    483       8.6937      0.00000
    484       8.7181      0.00000
    485       8.7405      0.00000
    486       8.7792      0.00000
    487       8.8004      0.00000
    488       8.8189      0.00000
    489       8.8703      0.00000
    490       8.8965      0.00000
    491       8.9307      0.00000
    492       8.9519      0.00000
    493       9.0091      0.00000
    494       9.0350      0.00000
    495       9.0612      0.00000
    496       9.0969      0.00000
    497       9.1149      0.00000
    498       9.1682      0.00000
    499       9.1904      0.00000
    500       9.2131      0.00000
    501       9.2337      0.00000
    502       9.2672      0.00000
    503       9.3044      0.00000
    504       9.3298      0.00000
    505       9.3370      0.00000
    506       9.3956      0.00000
    507       9.4261      0.00000
    508       9.4406      0.00000
    509       9.4576      0.00000
    510       9.5217      0.00000
    511       9.5438      0.00000
    512       9.5666      0.00000
    513       9.6135      0.00000
    514       9.6532      0.00000
    515       9.7062      0.00000
    516       9.7297      0.00000
    517       9.8162      0.00000
    518       9.8297      0.00000
    519       9.8425      0.00000
    520       9.8786      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
-79.979  15.818 -16.196  -0.010   0.036   0.022  -0.009   0.031
 15.818   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.196  -6.483  15.938  -0.003  -0.018   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.484   0.002   0.005 -63.219   0.002
  0.036  -0.006  -0.018   0.002 -72.494  -0.003   0.002 -63.213
  0.022  -0.002   0.001   0.005  -0.003 -72.471   0.005  -0.001
 -0.009   0.000  -0.003 -63.219   0.002   0.005 -55.186   0.002
  0.031  -0.005  -0.012   0.002 -63.213  -0.001   0.002 -55.169
  0.019  -0.001   0.002   0.005  -0.001 -63.206   0.005   0.001
 -0.002   0.003  -0.005   9.061  -0.005  -0.008   5.440  -0.006
  0.015  -0.005   0.026  -0.005   8.907  -0.022  -0.006   5.273
  0.006  -0.005   0.013  -0.008  -0.022   9.051  -0.009  -0.024
  0.005   0.004  -0.007   0.019  -0.001  -0.004   0.017  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.047  -0.008
 -0.006   0.045  -0.051   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.011  -0.011  -0.001   0.013   0.046  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.018   0.007  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.020  -0.084  -0.001  -0.030   0.006  -0.001  -0.027
  0.019  -0.005  -0.024   0.001  -0.011  -0.030   0.000  -0.009
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.011  -0.003   0.000
 -0.010  -0.005   0.002  -0.000  -0.001  -0.002  -0.003  -0.001
 -0.007  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.131  -0.056   0.031   0.001  -0.009   0.001   0.001  -0.011
 -0.034  -0.015   0.008  -0.001   0.004  -0.006  -0.001   0.002
 -0.006  -0.004   0.002   0.001   0.001   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.004   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.042  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.020   0.000   0.009
 -0.002  -0.001   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.002  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.008  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.008
  0.010   0.003   0.004   0.000  -0.075  -0.002   0.001  -0.083
  0.006   0.003   0.002  -0.002  -0.021  -0.025  -0.002  -0.023
  0.003   0.002   0.001   0.001  -0.010  -0.005   0.002  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.833 -16.176  -0.010   0.048   0.024  -0.008   0.043
 15.833   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.176  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.540   0.005   0.024 -63.256   0.004
  0.048  -0.013   0.017   0.005 -72.455   0.004   0.004 -63.185
  0.024  -0.003   0.005   0.024   0.004 -72.496   0.020   0.004
 -0.008   0.000  -0.002 -63.256   0.004   0.020 -55.214   0.003
  0.043  -0.012   0.007   0.004 -63.185   0.004   0.003 -55.155
  0.020  -0.003   0.004   0.020   0.004 -63.219   0.017   0.003
 -0.000   0.003  -0.011   9.031   0.002   0.014   5.394   0.002
  0.056   0.010  -0.046   0.002   9.080   0.001   0.002   5.428
  0.011  -0.003   0.008   0.014   0.001   9.055   0.011  -0.001
  0.026  -0.006   0.010   0.018   0.001  -0.005   0.016   0.000
  0.005  -0.001   0.003   0.049  -0.006   0.001   0.043  -0.006
  0.041  -0.009   0.048   0.003   0.052  -0.012   0.002   0.043
  0.005  -0.000   0.010   0.001   0.015   0.046   0.000   0.012
  0.024  -0.005   0.009   0.006  -0.001   0.017   0.006  -0.001
 -0.023   0.005  -0.005  -0.011  -0.001   0.005  -0.010  -0.001
 -0.004   0.001  -0.002  -0.034   0.002  -0.001  -0.034   0.002
 -0.021   0.016  -0.057  -0.003  -0.058   0.004  -0.002  -0.051
  0.001   0.003  -0.019  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.003   0.002  -0.003   0.002   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.004
  0.008  -0.027   0.020   0.003   0.062   0.003   0.003   0.058
 -0.005  -0.008   0.005   0.002   0.015   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.002  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.007   0.002   0.003
  0.006   0.006  -0.000   0.005   0.006  -0.015   0.004   0.005
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.009   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.025  -0.164   0.010   0.027   0.175  -0.012  -0.001  -0.006   0.000  -0.021  -0.014  -0.203  -0.058
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.025   0.000   1.992   0.012   0.005  -0.011  -0.012  -0.005   0.002   0.000   0.000   0.043   0.069  -0.005  -0.002
  0.001  -0.164   0.002   0.012   2.362   0.057  -0.012  -0.406  -0.061   0.000   0.011   0.001  -0.007  -0.032  -0.105  -0.023
  0.000   0.010   0.000   0.005   0.057   2.017  -0.005  -0.061  -0.039   0.000   0.001   0.002   0.000  -0.004  -0.059   0.024
 -0.000   0.027  -0.000  -0.011  -0.012  -0.005   0.038   0.013   0.005  -0.001  -0.000  -0.000  -0.046  -0.076   0.006   0.002
 -0.001   0.175  -0.002  -0.012  -0.406  -0.061   0.013   0.458   0.065  -0.000  -0.012  -0.002   0.008   0.035   0.113   0.025
 -0.000  -0.012  -0.000  -0.005  -0.061  -0.039   0.005   0.065   0.068  -0.000  -0.002  -0.002  -0.000   0.004   0.065  -0.026
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.012  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.043  -0.007   0.000  -0.046   0.008  -0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.014   0.000   0.069  -0.032  -0.004  -0.076   0.035   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.203   0.000  -0.005  -0.105  -0.059   0.006   0.113   0.065  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.058   0.000  -0.002  -0.023   0.024   0.002   0.025  -0.026  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.025  -0.014   0.024  -0.027   0.015  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.002   0.032   0.005  -0.002  -0.035  -0.005   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.004  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.008
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.007   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.861   0.001   0.018   0.319   0.034  -0.019  -0.348  -0.038   0.001   0.010   0.001  -0.030  -0.016  -0.212  -0.047
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.018   0.000  -0.004  -0.007   0.001   0.002   0.008   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.319  -0.001  -0.007  -0.114  -0.012   0.008   0.135   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.109   0.018
  0.000   0.034  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.046
  0.000  -0.019   0.000   0.002   0.008   0.000  -0.001  -0.010  -0.002  -0.000   0.000   0.000  -0.004  -0.048  -0.008  -0.004
 -0.000  -0.348   0.001   0.008   0.135   0.014  -0.010  -0.158  -0.017   0.000   0.004   0.000  -0.009  -0.010  -0.118  -0.019
 -0.000  -0.038   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.050
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.016   0.000   0.044   0.009   0.003  -0.048  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.212   0.002   0.007   0.109   0.002  -0.008  -0.118  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.039  -0.011
 -0.000  -0.047   0.000   0.004   0.018   0.046  -0.004  -0.019  -0.050   0.000   0.001   0.002  -0.001  -0.001  -0.011   0.003
 -0.000  -0.025   0.000  -0.004   0.006   0.006   0.005  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.006  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.003  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.002   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2754: real time      0.2761
    STRESS:  cpu time      2.8889: real time      2.8957
    FORCOR:  cpu time      0.4739: real time      0.4750
    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  1031.29575  1031.29575  1031.29575
  Ewald      64.06914  -929.24910 -7118.56839  -231.19236  -540.09971 -2404.71680
  Hartree 22990.17081 22070.26039 16747.81940  -235.57431  -506.32475 -2292.05084
  E(xc)   -4579.28098 -4579.70990 -4579.63209     0.47439     0.05192     0.25588
  Local  -38488.98086-36563.74507-25037.44282   457.80587  1045.69720  4699.75834
  n-local   431.39965   435.10018   418.74167    -4.57902    -0.81119    -4.29034
  augment  3758.12982  3755.58237  3753.07244     2.21511    -0.11876    -0.21643
  Kinetic 14793.26139 14780.37745 14784.22040    10.79695     1.70171     1.34022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06472    -0.08793    -0.49365    -0.05338     0.09643     0.08004
  in kB       0.04672    -0.06347    -0.35634    -0.03853     0.06961     0.05778
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2219.57
      direct lattice vectors                 reciprocal lattice vectors
    13.897968495  0.033953934  0.092512068     0.071856409  0.041426327 -0.000699352
    -6.920964818 12.004630973 -0.011319186    -0.000201299  0.083184859 -0.000289791
     0.102478906  0.046531474 13.285718600    -0.000500527 -0.000217591  0.075273416

  length of vectors
    13.898317871 13.856805076 13.286195310     0.082945604  0.083185608  0.075275394


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.800E+03 0.402E+03 -.106E+04   0.801E+03 -.402E+03 0.107E+04   -.731E+00 -.522E+00 -.878E+01
   0.173E+02 -.167E+03 -.347E+03   -.671E+01 0.168E+03 0.347E+03   -.106E+02 -.862E+00 0.486E+00
   -.119E+03 -.391E+03 0.154E+02   0.124E+03 0.400E+03 -.143E+02   -.490E+01 -.881E+01 -.114E+01
   -.769E+02 0.105E+02 -.386E+03   0.705E+02 -.189E+02 0.390E+03   0.646E+01 0.840E+01 -.418E+01
   -.330E+03 0.309E+02 -.258E+03   0.320E+03 -.310E+02 0.255E+03   0.107E+02 0.819E-01 0.289E+01
   0.256E+03 -.210E+02 0.287E+03   -.265E+03 0.210E+02 -.290E+03   0.936E+01 0.280E-01 0.234E+01
   0.212E+03 -.949E+02 0.351E+03   -.221E+03 0.955E+02 -.353E+03   0.866E+01 -.567E+00 0.133E+01
   0.326E+03 0.238E+03 0.381E+03   -.320E+03 -.228E+03 -.376E+03   -.516E+01 -.102E+02 -.488E+01
   0.491E+02 0.249E+03 0.316E+03   -.448E+02 -.239E+03 -.315E+03   -.428E+01 -.948E+01 -.863E+00
   -.130E+03 -.200E+03 -.179E+03   0.124E+03 0.208E+03 0.181E+03   0.603E+01 -.851E+01 -.156E+01
   0.293E+03 0.650E+02 -.262E+03   -.289E+03 -.653E+02 0.265E+03   -.437E+01 0.263E+00 -.259E+01
   -.277E+02 -.389E+03 0.275E+03   0.312E+02 0.385E+03 -.278E+03   -.353E+01 0.393E+01 0.314E+01
   0.272E+03 0.386E+02 -.144E+03   -.271E+03 -.447E+02 0.146E+03   -.123E+01 0.606E+01 -.234E+01
   0.817E+02 -.200E+03 0.158E+03   -.929E+02 0.201E+03 -.162E+03   0.112E+02 -.116E+01 0.394E+01
   -.172E+03 -.240E+03 0.247E+03   0.182E+03 0.236E+03 -.254E+03   -.952E+01 0.430E+01 0.658E+01
   0.152E+03 -.123E+03 0.264E+03   -.161E+03 0.127E+03 -.269E+03   0.958E+01 -.438E+01 0.513E+01
   0.182E+03 -.301E+02 0.306E+03   -.182E+03 0.343E+02 -.308E+03   0.180E+00 -.430E+01 0.276E+01
   0.178E+03 -.781E+02 -.128E+03   -.181E+03 0.730E+02 0.132E+03   0.375E+01 0.517E+01 -.391E+01
   -.133E+03 0.212E+03 -.171E+03   0.132E+03 -.209E+03 0.171E+03   0.109E+01 -.366E+01 0.241E-01
   0.140E+02 -.217E+03 -.282E+03   -.118E+02 0.227E+03 0.288E+03   -.221E+01 -.982E+01 -.589E+01
   0.857E+02 0.162E+03 0.139E+03   -.844E+02 -.163E+03 -.139E+03   -.133E+01 0.758E+00 0.447E+00
   -.178E+03 0.679E+02 0.622E+02   0.177E+03 -.633E+02 -.630E+02   0.106E+01 -.457E+01 0.828E+00
   -.775E+02 -.246E+03 -.164E+03   0.787E+02 0.257E+03 0.169E+03   -.129E+01 -.109E+02 -.523E+01
   0.104E+02 0.128E+03 0.102E+03   -.113E+02 -.121E+03 -.986E+02   0.963E+00 -.665E+01 -.361E+01
   -.103E+03 0.315E+01 -.914E+02   0.102E+03 0.258E+00 0.881E+02   0.184E+01 -.361E+01 0.351E+01
   -.189E+02 -.612E+02 0.554E+02   0.174E+02 0.627E+02 -.541E+02   0.155E+01 -.163E+01 -.137E+01
   0.194E+00 0.137E+03 0.103E+03   -.328E+01 -.136E+03 -.102E+03   0.324E+01 -.125E+01 -.123E+01
   -.411E+02 0.624E+02 0.665E+02   0.426E+02 -.571E+02 -.641E+02   -.156E+01 -.554E+01 -.256E+01
   -.655E+02 -.169E+02 -.142E+03   0.604E+02 0.197E+02 0.139E+03   0.529E+01 -.296E+01 0.308E+01
   -.132E+03 0.593E+02 -.799E+02   0.126E+03 -.554E+02 0.760E+02   0.547E+01 -.414E+01 0.406E+01
   0.101E+03 0.132E+01 0.842E+02   -.101E+03 -.174E+01 -.837E+02   -.922E-01 0.447E+00 -.535E+00
   -.144E+03 -.284E+02 0.696E+02   0.144E+03 0.252E+02 -.671E+02   0.926E-02 0.340E+01 -.259E+01
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 -----------------------------------------------------------------------------------------------
   -.598E+01 0.181E+02 0.358E+01   -.171E-12 0.115E-11 -.114E-12   0.607E+01 -.181E+02 -.371E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98831      5.32085      8.79691         0.028572     -0.001421      0.008729
     -1.50724     10.49664     10.44876         0.002554      0.012475      0.065186
      5.38846      6.66419      6.00654         0.014092     -0.023465     -0.021857
      1.72966      5.45167     10.38162         0.031085      0.007522     -0.003446
      8.54696      1.56106      6.10768         0.053780     -0.037641      0.011976
     -1.42378     10.72149      7.28718         0.003736      0.033434     -0.017407
      5.38659      6.61033      2.83573         0.028271     -0.023237     -0.016448
      1.49481      5.47708      7.25021        -0.027604      0.002199     -0.015402
      8.51521      1.42029      2.99583         0.089036      0.052240     -0.105324
     -1.44433      2.69206      1.58131        -0.010282     -0.043521      0.007948
     -1.41198      5.42230     10.50385        -0.117278     -0.112243      0.019949
      3.00768      8.22350      7.14724        -0.054825      0.039480      0.040631
      5.41469      1.53944      6.22473        -0.057753      0.025891     -0.044557
     10.87616      0.18527     11.75543        -0.003936     -0.007896      0.005344
     10.02995      4.17338      2.79915        -0.002202      0.007559     -0.034946
     -2.94780      8.12292      7.13043         0.023615     -0.062151     -0.036565
      4.05615      3.92442      2.74604        -0.007865     -0.003318      0.036832
      5.27757      9.40638      1.66045        -0.021494      0.090624     -0.056613
     -3.69525     11.92925      1.52400         0.001542     -0.059882     -0.005984
      1.48671     10.80880     10.62675        -0.019819     -0.011448      0.022190
      8.50741      9.31116     11.81105         0.019471      0.040719      0.015376
      1.72967      2.76108     11.70953         0.008018     -0.010377     -0.020835
      8.42899      6.72543      6.21207        -0.025624     -0.023805      0.007729
     -1.51994      5.35315      7.27853         0.074891     -0.031012      0.074319
      8.45732      9.32483      1.62570        -0.009702     -0.029709      0.040020
     -3.78476     12.01603     11.65816        -0.017445      0.000476      0.017718
      5.48412      1.21038      2.99485        -0.003138     -0.003294     -0.005584
      5.38447      9.43669     11.74060         0.017570      0.011810     -0.011306
      3.13532      8.17900     10.37527         0.010523      0.000235     -0.013860
     10.10630      4.13345      6.06232         0.028939     -0.090256     -0.018853
     -1.28977      2.63588     11.64853        -0.018259     -0.002315      0.002500
      1.57162     10.89618      7.36410        -0.013248      0.020361     -0.012104
     -3.04706      7.95776     10.37235         0.024783     -0.004252      0.063233
      1.58178      2.53114      1.66245        -0.006719      0.022420      0.012359
     10.85716      0.12092      1.72817        -0.052023      0.027421     -0.031687
      8.38018      6.71612      2.94754         0.002312      0.039897     -0.092591
      3.78948      4.08658      5.98585         0.007497     -0.020269     -0.003977
     11.66672      1.25980      2.31789        -0.015394     -0.039846      0.004924
     -2.24696      9.13508     11.02408        -0.007093      0.052172      0.010904
      0.22554      5.83875     10.74416         0.024702      0.058394      0.048377
     -1.97754      6.65582      6.69956         0.030044     -0.017955     -0.069325
      1.81163      6.98095      6.87494         0.037831     -0.025135     -0.045320
      7.07451      2.01067      6.46337         0.004025      0.007928      0.033418
      4.89938     10.76059     11.21526         0.017982      0.000538     -0.052707
      7.01836      9.68309      1.92770        -0.011939      0.009138      0.011442
     -4.84773     10.92270     11.50877         0.017832      0.011045     -0.000532
      8.85992      2.89929      2.57103        -0.017654      0.017184     -0.017846
      4.60052      5.26944      6.58946        -0.019212      0.049043      0.042033
      5.04129      2.52383      2.35928        -0.016191     -0.024405     -0.006453
      2.26119      9.22489     11.01217         0.006753      0.006798      0.000723
      0.16413     10.81951      6.73731         0.012034      0.007348     -0.006352
      9.24510      5.18717      6.69462         0.000517     -0.042030      0.030257
      0.11985      2.57736     11.04379        -0.054348      0.046288     -0.002341
      2.17545      1.17822      2.08781        -0.000541     -0.016689      0.056214
      6.98992      6.66058      2.30098        -0.034285      0.011263      0.014887
     11.53973      4.06877      2.08460        -0.006728      0.022210      0.007025
     -2.58030     11.70580     10.74176        -0.011552      0.005110      0.002462
     -1.93930      3.98024     11.30463         0.069292     -0.028550      0.002066
     -2.31876      4.16348      6.58242        -0.024963      0.025268     -0.016041
      4.46564      7.91084      6.32548         0.022444     -0.074188     -0.016827
      4.87452      0.15350      7.05823         0.021303      0.050691     -0.019943
      4.58892      8.26524     11.01759         0.001514     -0.021210     -0.004320
      4.75469      8.01227      2.46477        -0.025241     -0.070833      0.046892
      4.74277      0.02724      2.38148        -0.034940      0.031263      0.011999
     -4.52732      7.98542      6.59582        -0.069872      0.023831     -0.015592
      2.37489      4.24817     11.17844         0.000717     -0.060895      0.019400
      2.43106      3.66042      2.22767        -0.001660      0.061730     -0.033344
      9.29450      0.09646     11.22425        -0.002470      0.003133     -0.007573
      8.94623      8.16418      2.58864        -0.033361     -0.015139      0.018125
      9.07395      0.29149      7.01286         0.003712     -0.029709     -0.025232
      2.30379      4.35289      6.34327         0.026612      0.002710     -0.008256
     -4.51427      8.15903     10.73377        -0.019119      0.007850      0.032407
      9.36683      0.27693      2.17817         0.062315      0.020834     -0.000094
      0.18075      2.64992      2.22339        -0.011319     -0.000722      0.031128
     -0.14135     10.70671     11.18981         0.016621      0.007016      0.010972
     -2.53115      6.67506     10.99011         0.007362     -0.013997      0.032654
     -0.06179      5.05435      6.86525        -0.044696      0.029122      0.019856
      2.43903      9.83640      6.72041        -0.005025     -0.018929      0.013793
      4.26391      2.81492      6.64392        -0.014398      0.025647      0.007272
      6.83202      9.18338     11.37452        -0.017024     -0.007155      0.006768
      4.42047     10.78943      2.26280        -0.017326      0.037254      0.012637
      2.61093      1.34064     11.19447         0.021454     -0.047179     -0.021933
      9.28148      5.70639      2.30293         0.026520      0.014389      0.018972
      6.79671      6.63974      6.72194        -0.049241      0.008795      0.016630
      6.97533      0.98878      2.63996         0.039382      0.007119     -0.013832
     -2.09215      9.49282      6.55755         0.022134      0.009446     -0.033219
      2.67539      6.77433     10.75402         0.005119      0.012726     -0.025782
      4.72600      5.35765      2.12781         0.011786      0.032802      0.013591
     11.76832      1.55054     11.14504         0.012987      0.007923     -0.023326
     -4.49169     10.41428      1.85632        -0.004575     -0.011326      0.016528
      9.65852      2.72211      6.50225        -0.027672      0.040918      0.014741
     -1.19420      2.46441     13.15392         0.017484      0.011806      0.019685
     -1.33706     10.40092      8.87181         0.010573     -0.026514     -0.043318
     -1.70064      5.19193      8.76034         0.033683     -0.012682     -0.021848
      3.30180      8.33753      8.89075        -0.022651     -0.009498     -0.052639
      5.29242      1.24267      4.49251         0.020981     -0.004632     -0.016516
      5.14101      9.26831     13.22221         0.040138      0.001052      0.061603
      3.63749      0.05452     13.10875        -0.040489      0.032765      0.022521
     10.22189      4.24115      4.57730         0.001910      0.022158      0.047803
      5.50487      6.38736      4.42449        -0.012950      0.018078      0.009972
     -2.83807      7.98654      8.88717         0.020670      0.012385     -0.052816
      1.80424      5.15457      8.78154         0.022169     -0.023088      0.008746
      3.93449      4.03233      4.49537        -0.006080     -0.010588      0.002143
     10.90456      0.10826      0.21955         0.003313     -0.003722     -0.028434
      8.61882      8.81396      0.20469        -0.009570     -0.006789     -0.031959
      8.76630      1.14916      4.56997        -0.034825      0.026517      0.057681
      1.50635     10.76975      8.85536         0.007115     -0.019761     -0.013713
      1.58489      2.61099      0.14687         0.013897     -0.041380     -0.030005
      8.35299      6.61615      4.43479         0.008408      0.001610      0.035492
 -----------------------------------------------------------------------------------
    total drift:                                0.089418     -0.042283     -0.125038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.11523140 eV

  energy  without entropy=    -1006.11523140  energy(sigma->0) =    -1006.11523140
 
 d Force = 0.1720255E-02[ 0.156E-02, 0.189E-02]  d Energy = 0.1777503E-02-0.572E-04
 d Force = 0.1034189E+02[ 0.104E+02, 0.103E+02]  d Ewald  = 0.1177485E+02-0.143E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3827: real time      2.3900


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.06472     -0.05332      0.08004
     -0.05338     -0.08793      0.09888
      0.08019      0.09643     -0.49365
  FORCES: max atom, RMS     0.163556    0.054053
  FORCE total and by dimension    0.564325    0.117278
  Stress total and by dimension    0.541493    0.493650
 Conjugate gradient step on ions:
 trial-energy change:   -0.001778  1 .order   -0.001814   -0.001967   -0.001660
  (g-gl).g = 0.177E-01      g.g   = 0.198E-01  gl.gl    = 0.134E-01
 g(Force)  = 0.197E-01   g(Stress)= 0.973E-04 ortho     =-0.432E-03
 gamma     =   1.31994
 trial     =   0.10216
 opt step  =   0.40863  (harmonic =   0.65406) maximal distance =0.01311114
 next E    = -1006.119752   (d E  =  -0.00630)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0196: real time      0.0239
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43133.19 KBytes
  max/ min on nodes  :       1525.91        915.84

    ORTHCH:  cpu time      0.1798: real time      0.1802
    POTLOK:  cpu time      2.3089: real time      2.3144
    EDDIAG:  cpu time      0.4736: real time      0.4747
     LOOP+:  cpu time    349.3177: real time    350.3450


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    TRIAL :  cpu time      2.2941: real time      2.2995
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3037: real time      2.3092

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) : 0.6046390E-01  (-0.7321310E+00)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1973427 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61788.42147506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83453297
  PAW double counting   =     84687.55954611   -92121.00752397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21585.30054709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.05476760 eV

  energy without entropy =    -1006.05476760  energy(sigma->0) =    -1006.05476760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    TRIAL :  cpu time      3.1083: real time      3.1157
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1101: real time      3.1175

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.6828583E-01  (-0.6828580E-01)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1973427 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61788.42147506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83453297
  PAW double counting   =     84687.55954611   -92121.00752397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21585.36883292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12305343 eV

  energy without entropy =    -1006.12305343  energy(sigma->0) =    -1006.12305343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    TRIAL :  cpu time      2.9841: real time      2.9912
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9853: real time      2.9929

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1599504E-02  (-0.1599504E-02)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1973427 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61788.42147506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83453297
  PAW double counting   =     84687.55954611   -92121.00752397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21585.37043243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12465294 eV

  energy without entropy =    -1006.12465294  energy(sigma->0) =    -1006.12465294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2128: real time      3.2205
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2140: real time      3.2220

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.1363758E-03  (-0.1363760E-03)
 number of electron     770.9999975 magnetization      -1.0000000
 augmentation part      164.1973427 magnetization       0.0172038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61788.42147506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83453297
  PAW double counting   =     84687.55954611   -92121.00752397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21585.37056880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12478931 eV

  energy without entropy =    -1006.12478931  energy(sigma->0) =    -1006.12478931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1141: real time      3.1215
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      3.2784: real time      3.2865

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1961233E-04  (-0.1961210E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1969381 magnetization       0.0168746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61788.42147506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83453297
  PAW double counting   =     84687.55954611   -92121.00752397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21585.37058841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12480892 eV

  energy without entropy =    -1006.12480892  energy(sigma->0) =    -1006.12480892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4666
    SETDIJ:  cpu time      1.8053: real time      1.8095
    TRIAL :  cpu time      1.8282: real time      1.8331
    CORREC:  cpu time      3.1483: real time      3.1572
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.3922: real time      7.4122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1061442E-01  (-0.8024911E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2044960 magnetization       0.0166830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61763.13098893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.52376378
  PAW double counting   =     84709.07498368   -92143.24264437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.62000811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11419451 eV

  energy without entropy =    -1006.11419451  energy(sigma->0) =    -1006.11419451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4428
    SETDIJ:  cpu time      1.8679: real time      1.8731
    TRIAL :  cpu time      1.9132: real time      1.9190
    CORREC:  cpu time     12.5693: real time     12.6052
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time     16.9300: real time     16.9786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7867869E-03  (-0.5407331E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2242531 magnetization       0.0161765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61764.94147301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60616855
  PAW double counting   =     84709.86118998   -92144.67632612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.24524014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11498129 eV

  energy without entropy =    -1006.11498129  energy(sigma->0) =    -1006.11498129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4248
    SETDIJ:  cpu time      1.8698: real time      1.8750
    TRIAL :  cpu time      1.7136: real time      1.7186
    CORREC:  cpu time      3.1931: real time      3.2024
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3408: real time      7.3623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1868429E-02  (-0.5418747E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2264544 magnetization       0.0167454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61777.64102743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41624068
  PAW double counting   =     84688.74206850   -92122.79268239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.12214853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11684972 eV

  energy without entropy =    -1006.11684972  energy(sigma->0) =    -1006.11684972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4396
    SETDIJ:  cpu time      1.8726: real time      1.8779
    TRIAL :  cpu time      1.7898: real time      1.7950
    CORREC:  cpu time      3.2338: real time      3.2432
    CHARGE:  cpu time      0.1483: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.4839: real time      7.5056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5380736E-03  (-0.5400339E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2377074 magnetization       0.0173243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61776.21558751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34212024
  PAW double counting   =     84688.66900006   -92122.58367593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.60994410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11738779 eV

  energy without entropy =    -1006.11738779  energy(sigma->0) =    -1006.11738779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5029: real time      0.5042
    SETDIJ:  cpu time      1.8698: real time      1.8750
    TRIAL :  cpu time      1.8505: real time      1.8562
    CORREC:  cpu time      3.1533: real time      3.1623
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5158: real time      7.5377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5011815E-03  (-0.2045890E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2361079 magnetization       0.0171323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.39026841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27316785
  PAW double counting   =     84690.96341983   -92125.48933833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21596.75556936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11788898 eV

  energy without entropy =    -1006.11788898  energy(sigma->0) =    -1006.11788898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      1.8700: real time      1.8752
    TRIAL :  cpu time      1.7023: real time      1.7072
    CORREC:  cpu time      3.1871: real time      3.1964
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3199: real time      7.3413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579770E-03  (-0.7979085E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2301221 magnetization       0.0169031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.73546458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22722486
  PAW double counting   =     84692.20790264   -92126.73163041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.36677891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11804695 eV

  energy without entropy =    -1006.11804695  energy(sigma->0) =    -1006.11804695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4215
    SETDIJ:  cpu time      1.8691: real time      1.8741
    TRIAL :  cpu time      1.7086: real time      1.7138
    CORREC:  cpu time      3.2359: real time      3.2450
    CHARGE:  cpu time      0.1707: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.4058: real time      7.4269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4017266E-04  (-0.6194335E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2231274 magnetization       0.0167054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.27822472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19957760
  PAW double counting   =     84692.77472444   -92127.08034936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.01451453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11808713 eV

  energy without entropy =    -1006.11808713  energy(sigma->0) =    -1006.11808713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4953: real time      0.4967
    SETDIJ:  cpu time      1.8511: real time      1.8560
    TRIAL :  cpu time      1.7957: real time      1.8012
    CORREC:  cpu time      3.2788: real time      3.2883
    CHARGE:  cpu time      0.1738: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      7.5959: real time      7.6177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2538569E-04  (-0.3980160E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2210686 magnetization       0.0168333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.09222920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18401781
  PAW double counting   =     84693.55125529   -92127.68625566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.35560019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11811251 eV

  energy without entropy =    -1006.11811251  energy(sigma->0) =    -1006.11811251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4974: real time      0.4987
    SETDIJ:  cpu time      1.8500: real time      1.8552
    TRIAL :  cpu time      1.8668: real time      1.8722
    CORREC:  cpu time      3.1217: real time      3.1307
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.4740: real time      7.4954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3864216E-04  (-0.9240901E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2119818 magnetization       0.0171457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.17874611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18652364
  PAW double counting   =     84693.71900581   -92127.85575540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.26987854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11815115 eV

  energy without entropy =    -1006.11815115  energy(sigma->0) =    -1006.11815115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4241: real time      0.4253
    SETDIJ:  cpu time      1.8602: real time      1.8655
    TRIAL :  cpu time      1.7054: real time      1.7104
    CORREC:  cpu time      3.1134: real time      3.1222
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2410: real time      7.2620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9041186E-04  (-0.1314260E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.2017475 magnetization       0.0171039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.07166223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17951602
  PAW double counting   =     84693.71685966   -92127.67315201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.55050244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11824157 eV

  energy without entropy =    -1006.11824157  energy(sigma->0) =    -1006.11824157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8642: real time      1.8694
    TRIAL :  cpu time      1.7073: real time      1.7122
    CORREC:  cpu time      3.1901: real time      3.1995
    CHARGE:  cpu time      0.1749: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      7.3561: real time      7.3778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196310E-03  (-0.8222461E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1956501 magnetization       0.0168643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.15172306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17926529
  PAW double counting   =     84693.47687684   -92127.34471351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.55876619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11836120 eV

  energy without entropy =    -1006.11836120  energy(sigma->0) =    -1006.11836120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4482
    SETDIJ:  cpu time      1.8501: real time      1.8553
    TRIAL :  cpu time      1.7729: real time      1.7781
    CORREC:  cpu time      3.2299: real time      3.2393
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.4693: real time      7.4907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8677713E-04  (-0.1738170E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1941227 magnetization       0.0164081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.18791306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17950074
  PAW double counting   =     84692.64085424   -92126.44986398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.58172536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11844797 eV

  energy without entropy =    -1006.11844797  energy(sigma->0) =    -1006.11844797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4929: real time      0.4943
    SETDIJ:  cpu time      1.8541: real time      1.8593
    TRIAL :  cpu time      1.8786: real time      1.8843
    CORREC:  cpu time      3.1542: real time      3.1631
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5184: real time      7.5403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1662996E-03  (-0.2787514E-03)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1944488 magnetization       0.0165567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.38756744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19816936
  PAW double counting   =     84688.24487464   -92121.91973809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.53471959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11828167 eV

  energy without entropy =    -1006.11828167  energy(sigma->0) =    -1006.11828167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4210
    SETDIJ:  cpu time      1.8548: real time      1.8599
    TRIAL :  cpu time      1.7213: real time      1.7263
    CORREC:  cpu time      3.1326: real time      3.1416
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2673: real time      7.2883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656974E-03  (-0.4090209E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1937148 magnetization       0.0167400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.70714114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21365613
  PAW double counting   =     84688.39384662   -92122.11314757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.18646086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11854737 eV

  energy without entropy =    -1006.11854737  energy(sigma->0) =    -1006.11854737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4214
    SETDIJ:  cpu time      1.8497: real time      1.8546
    TRIAL :  cpu time      1.7166: real time      1.7219
    CORREC:  cpu time      3.2079: real time      3.2169
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3408: real time      7.3624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3077809E-04  (-0.1690146E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1930913 magnetization       0.0168642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.86594521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22362243
  PAW double counting   =     84688.28729301   -92121.93960273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.10464510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11857815 eV

  energy without entropy =    -1006.11857815  energy(sigma->0) =    -1006.11857815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.8880: real time      1.8931
    TRIAL :  cpu time      1.7631: real time      1.7685
    CORREC:  cpu time      3.5117: real time      3.5217
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.7885: real time      7.8106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7720562E-05  (-0.1199819E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1931204 magnetization       0.0168844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61774.98145150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23177441
  PAW double counting   =     84688.13650877   -92121.71330600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.07281100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11858587 eV

  energy without entropy =    -1006.11858587  energy(sigma->0) =    -1006.11858587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5098: real time      0.5112
    SETDIJ:  cpu time      1.8822: real time      1.8875
    TRIAL :  cpu time      1.9103: real time      1.9160
    CORREC:  cpu time      3.1588: real time      3.1677
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5992: real time      7.6212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8482195E-05  (-0.8698685E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1933252 magnetization       0.0169011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.07387507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23777455
  PAW double counting   =     84688.06231741   -92121.60989548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.01561521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11859435 eV

  energy without entropy =    -1006.11859435  energy(sigma->0) =    -1006.11859435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4204
    SETDIJ:  cpu time      1.8652: real time      1.8704
    TRIAL :  cpu time      1.7072: real time      1.7124
    CORREC:  cpu time      3.1534: real time      3.1626
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2829: real time      7.3044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6409435E-05  (-0.7129124E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1935874 magnetization       0.0169142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.16695688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24366764
  PAW double counting   =     84688.00981728   -92121.53767422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.94815403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11860076 eV

  energy without entropy =    -1006.11860076  energy(sigma->0) =    -1006.11860076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4217
    SETDIJ:  cpu time      1.8983: real time      1.9036
    TRIAL :  cpu time      1.7133: real time      1.7182
    CORREC:  cpu time      3.1715: real time      3.1808
    CHARGE:  cpu time      0.1634: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.3681: real time      7.3894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5447684E-05  (-0.5594380E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1938673 magnetization       0.0169265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.24571183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24868966
  PAW double counting   =     84687.97412985   -92121.48674874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.88966460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11860621 eV

  energy without entropy =    -1006.11860621  energy(sigma->0) =    -1006.11860621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4552
    SETDIJ:  cpu time      1.8862: real time      1.8914
    TRIAL :  cpu time      1.7939: real time      1.7992
    CORREC:  cpu time      3.4359: real time      3.4456
    CHARGE:  cpu time      0.1730: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      7.7438: real time      7.7662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3885943E-05  (-0.4810741E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1941373 magnetization       0.0169370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.31138399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25279660
  PAW double counting   =     84687.96071914   -92121.46388652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.83755476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11861010 eV

  energy without entropy =    -1006.11861010  energy(sigma->0) =    -1006.11861010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      1.8547: real time      1.8599
    TRIAL :  cpu time      1.9432: real time      1.9490
    CORREC:  cpu time      3.1796: real time      3.1885
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.5724: real time      7.5945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3327063E-05  (-0.4674199E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1944323 magnetization       0.0169476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.36693053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25628140
  PAW double counting   =     84687.95949197   -92121.45462543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.79353028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11861342 eV

  energy without entropy =    -1006.11861342  energy(sigma->0) =    -1006.11861342


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4221
    SETDIJ:  cpu time      1.8908: real time      1.8960
    TRIAL :  cpu time      1.9406: real time      1.9464
    CORREC:  cpu time      3.1375: real time      3.1464
    CHARGE:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.5283: real time      7.5499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3980254E-05  (-0.4049121E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1946869 magnetization       0.0169545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.42228519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25968910
  PAW double counting   =     84687.97388392   -92121.46265112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.74795356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11861740 eV

  energy without entropy =    -1006.11861740  energy(sigma->0) =    -1006.11861740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4225
    SETDIJ:  cpu time      1.8592: real time      1.8642
    TRIAL :  cpu time      1.7108: real time      1.7161
    CORREC:  cpu time      3.1641: real time      3.1730
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.3159: real time      7.3367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651236E-05  (-0.3062609E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948937 magnetization       0.0169606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.46696783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26246231
  PAW double counting   =     84687.99922870   -92121.48165026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.71239342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862105 eV

  energy without entropy =    -1006.11862105  energy(sigma->0) =    -1006.11862105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5018
    SETDIJ:  cpu time      1.8628: real time      1.8680
    TRIAL :  cpu time      1.7688: real time      1.7743
    CORREC:  cpu time      3.3231: real time      3.3324
    CHARGE:  cpu time      0.1547: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6111: real time      7.6331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2401066E-05  (-0.2589849E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1950315 magnetization       0.0169610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.50226109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26456002
  PAW double counting   =     84688.03515146   -92121.51443416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.68233913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862346 eV

  energy without entropy =    -1006.11862346  energy(sigma->0) =    -1006.11862346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5211: real time      0.5225
    SETDIJ:  cpu time      1.8583: real time      1.8633
    TRIAL :  cpu time      1.8271: real time      1.8326
    CORREC:  cpu time      3.1648: real time      3.1737
    CHARGE:  cpu time      0.1366: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.5094: real time      7.5308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953755E-05  (-0.2098470E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1951786 magnetization       0.0169662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.52500392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26600695
  PAW double counting   =     84688.06954320   -92121.54325418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.66661690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862541 eV

  energy without entropy =    -1006.11862541  energy(sigma->0) =    -1006.11862541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4221
    SETDIJ:  cpu time      1.8485: real time      1.8531
    TRIAL :  cpu time      1.7130: real time      1.7175
    CORREC:  cpu time      3.1501: real time      3.1592
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2709: real time      7.2907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380758E-05  (-0.2140326E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1952407 magnetization       0.0169614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.55077230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26742186
  PAW double counting   =     84688.11625013   -92121.58958301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.64264292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862679 eV

  energy without entropy =    -1006.11862679  energy(sigma->0) =    -1006.11862679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4218
    SETDIJ:  cpu time      1.8524: real time      1.8576
    TRIAL :  cpu time      1.7082: real time      1.7131
    CORREC:  cpu time      3.1755: real time      3.1851
    CHARGE:  cpu time      0.1663: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.3239: real time      7.3458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793451E-05  (-0.1302270E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953445 magnetization       0.0169665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.56133434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26820797
  PAW double counting   =     84688.15524691   -92121.62062671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.64082185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862858 eV

  energy without entropy =    -1006.11862858  energy(sigma->0) =    -1006.11862858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4421
    SETDIJ:  cpu time      1.8689: real time      1.8741
    TRIAL :  cpu time      1.7797: real time      1.7850
    CORREC:  cpu time      3.3174: real time      3.3270
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5589: real time      7.5810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5477195E-06  (-0.1179404E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953557 magnetization       0.0169631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.58140082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26918470
  PAW double counting   =     84688.20203848   -92121.66977730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.61937363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862913 eV

  energy without entropy =    -1006.11862913  energy(sigma->0) =    -1006.11862913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4878: real time      0.4892
    SETDIJ:  cpu time      1.8802: real time      1.8855
    TRIAL :  cpu time      1.8928: real time      1.8986
    CORREC:  cpu time      3.1612: real time      3.1701
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5606: real time      7.5827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4165777E-06  (-0.9354414E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953964 magnetization       0.0169640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.58493299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26948188
  PAW double counting   =     84688.23174058   -92121.69419856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.62141991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862955 eV

  energy without entropy =    -1006.11862955  energy(sigma->0) =    -1006.11862955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4218
    SETDIJ:  cpu time      1.8517: real time      1.8569
    TRIAL :  cpu time      1.7157: real time      1.7213
    CORREC:  cpu time      3.1477: real time      3.1568
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2747: real time      7.2961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3566674E-07  (-0.8892441E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1954086 magnetization       0.0169630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.59491234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26998652
  PAW double counting   =     84688.26708582   -92121.72895076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.61253827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862958 eV

  energy without entropy =    -1006.11862958  energy(sigma->0) =    -1006.11862958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4198: real time      0.4211
    SETDIJ:  cpu time      1.8585: real time      1.8634
    TRIAL :  cpu time      1.7152: real time      1.7206
    CORREC:  cpu time      3.1484: real time      3.1574
    CHARGE:  cpu time      0.1535: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.2964: real time      7.3179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6736082E-07  (-0.7950768E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1954186 magnetization       0.0169627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.60045970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27030409
  PAW double counting   =     84688.29850209   -92121.75779496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.60988062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862965 eV

  energy without entropy =    -1006.11862965  energy(sigma->0) =    -1006.11862965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4399
    SETDIJ:  cpu time      1.8576: real time      1.8626
    TRIAL :  cpu time      1.8780: real time      1.8838
    CORREC:  cpu time      3.2903: real time      3.2996
    CHARGE:  cpu time      0.1555: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6216: real time      7.6435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2505840E-07  (-0.7220497E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1954183 magnetization       0.0169621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.60628192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27061489
  PAW double counting   =     84688.32963714   -92121.78706691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.60623226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862963 eV

  energy without entropy =    -1006.11862963  energy(sigma->0) =    -1006.11862963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4739
    SETDIJ:  cpu time      1.8527: real time      1.8577
    TRIAL :  cpu time      1.8863: real time      1.8920
    CORREC:  cpu time      3.1890: real time      3.1983
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5388: real time      7.5609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5221227E-07  (-0.6370328E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1954132 magnetization       0.0169617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.61083620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27086333
  PAW double counting   =     84688.35873382   -92121.81405130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.60403867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862957 eV

  energy without entropy =    -1006.11862957  energy(sigma->0) =    -1006.11862957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4211
    SETDIJ:  cpu time      1.8463: real time      1.8512
    TRIAL :  cpu time      1.7478: real time      1.7531
    CORREC:  cpu time      3.1396: real time      3.1485
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2918: real time      7.3130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1203152E-06  (-0.5618265E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1954035 magnetization       0.0169612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.61486236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27107917
  PAW double counting   =     84688.38570671   -92121.83912665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.60212576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862945 eV

  energy without entropy =    -1006.11862945  energy(sigma->0) =    -1006.11862945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4268
    SETDIJ:  cpu time      1.8621: real time      1.8673
    TRIAL :  cpu time      1.8118: real time      1.8173
    CORREC:  cpu time      3.1639: real time      3.1727
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.4209: real time      7.4417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2000743E-06  (-0.5037152E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953911 magnetization       0.0169608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.61816751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27125774
  PAW double counting   =     84688.41013104   -92121.86171077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.60083920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862925 eV

  energy without entropy =    -1006.11862925  energy(sigma->0) =    -1006.11862925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4824: real time      0.4839
    SETDIJ:  cpu time      1.8642: real time      1.8694
    TRIAL :  cpu time      1.7683: real time      1.7737
    CORREC:  cpu time      3.2492: real time      3.2584
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5092: real time      7.5308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2700544E-06  (-0.4648797E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953761 magnetization       0.0169603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.62105322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27141342
  PAW double counting   =     84688.43264596   -92121.88249680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59983778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862898 eV

  energy without entropy =    -1006.11862898  energy(sigma->0) =    -1006.11862898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4684
    SETDIJ:  cpu time      1.8667: real time      1.8719
    TRIAL :  cpu time      1.8355: real time      1.8411
    CORREC:  cpu time      3.1893: real time      3.1982
    CHARGE:  cpu time      0.1377: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4979: real time      7.5196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3068271E-06  (-0.4358251E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953592 magnetization       0.0169599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.62360224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27155180
  PAW double counting   =     84688.45383710   -92121.90199715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59911763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862868 eV

  energy without entropy =    -1006.11862868  energy(sigma->0) =    -1006.11862868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4248
    SETDIJ:  cpu time      1.8718: real time      1.8770
    TRIAL :  cpu time      1.7304: real time      1.7357
    CORREC:  cpu time      3.1498: real time      3.1586
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3141: real time      7.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3210589E-06  (-0.4111418E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953406 magnetization       0.0169594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.62591981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27167817
  PAW double counting   =     84688.47407866   -92121.92058201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59858281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862835 eV

  energy without entropy =    -1006.11862835  energy(sigma->0) =    -1006.11862835


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4206
    SETDIJ:  cpu time      1.8584: real time      1.8635
    TRIAL :  cpu time      1.7133: real time      1.7184
    CORREC:  cpu time      3.1800: real time      3.1891
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.3154: real time      7.3366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3216701E-06  (-0.3887715E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953208 magnetization       0.0169589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.62803842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27179427
  PAW double counting   =     84688.49351322   -92121.93838292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59821362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862803 eV

  energy without entropy =    -1006.11862803  energy(sigma->0) =    -1006.11862803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4543
    SETDIJ:  cpu time      1.8508: real time      1.8558
    TRIAL :  cpu time      1.8523: real time      1.8578
    CORREC:  cpu time      3.3690: real time      3.3787
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.6718: real time      7.6937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3182940E-06  (-0.3691230E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1953002 magnetization       0.0169585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.62999893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27190206
  PAW double counting   =     84688.51219054   -92121.95545578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59796504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862771 eV

  energy without entropy =    -1006.11862771  energy(sigma->0) =    -1006.11862771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4489
    SETDIJ:  cpu time      1.8535: real time      1.8586
    TRIAL :  cpu time      1.8814: real time      1.8872
    CORREC:  cpu time      3.2112: real time      3.2202
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5321: real time      7.5536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3127789E-06  (-0.3505285E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1952789 magnetization       0.0169582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.63183502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27200331
  PAW double counting   =     84688.53018311   -92121.97187193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59780632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862740 eV

  energy without entropy =    -1006.11862740  energy(sigma->0) =    -1006.11862740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4238
    SETDIJ:  cpu time      1.8592: real time      1.8644
    TRIAL :  cpu time      1.7127: real time      1.7177
    CORREC:  cpu time      3.1345: real time      3.1437
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2675: real time      7.2887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3068562E-06  (-0.3341829E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1952573 magnetization       0.0169579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.63356485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27209879
  PAW double counting   =     84688.54754093   -92121.98768605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59771536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862710 eV

  energy without entropy =    -1006.11862710  energy(sigma->0) =    -1006.11862710


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8498: real time      1.8548
    TRIAL :  cpu time      1.7325: real time      1.7378
    CORREC:  cpu time      3.1532: real time      3.1621
    CHARGE:  cpu time      0.1462: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3042: real time      7.3252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2986635E-06  (-0.3193780E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1952355 magnetization       0.0169576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.63520774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27218949
  PAW double counting   =     84688.56432815   -92122.00295870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59767744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862680 eV

  energy without entropy =    -1006.11862680  energy(sigma->0) =    -1006.11862680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.8947: real time      1.9000
    TRIAL :  cpu time      1.9689: real time      1.9748
    CORREC:  cpu time      3.2710: real time      3.2806
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.7227: real time      7.7454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2894376E-06  (-0.3049485E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1952137 magnetization       0.0169573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.63678664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27227658
  PAW double counting   =     84688.58058504   -92122.01773129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59766964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862651 eV

  energy without entropy =    -1006.11862651  energy(sigma->0) =    -1006.11862651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4476
    SETDIJ:  cpu time      1.8510: real time      1.8561
    TRIAL :  cpu time      1.8434: real time      1.8488
    CORREC:  cpu time      3.2063: real time      3.2156
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4862: real time      7.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2789893E-06  (-0.2910458E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1951919 magnetization       0.0169572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.63830174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27236002
  PAW double counting   =     84688.59632294   -92122.03201839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59768849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862623 eV

  energy without entropy =    -1006.11862623  energy(sigma->0) =    -1006.11862623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4224: real time      0.4237
    SETDIJ:  cpu time      1.9064: real time      1.9116
    TRIAL :  cpu time      1.7139: real time      1.7188
    CORREC:  cpu time      3.1476: real time      3.1568
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3297: real time      7.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2672023E-06  (-0.2771295E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1951705 magnetization       0.0169570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.63975742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27244002
  PAW double counting   =     84688.61154112   -92122.04582205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59772708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862596 eV

  energy without entropy =    -1006.11862596  energy(sigma->0) =    -1006.11862596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4233
    SETDIJ:  cpu time      1.8602: real time      1.8652
    TRIAL :  cpu time      1.7198: real time      1.7251
    CORREC:  cpu time      3.2040: real time      3.2131
    CHARGE:  cpu time      0.1650: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.3721: real time      7.3935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2587913E-06  (-0.2637440E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1951494 magnetization       0.0169567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64115464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27251665
  PAW double counting   =     84688.62621580   -92122.05912314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59777981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862570 eV

  energy without entropy =    -1006.11862570  energy(sigma->0) =    -1006.11862570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4792: real time      0.4806
    SETDIJ:  cpu time      1.8888: real time      1.8939
    TRIAL :  cpu time      1.8607: real time      1.8665
    CORREC:  cpu time      3.2404: real time      3.2499
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.6154: real time      7.6375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2519810E-06  (-0.2510396E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1951288 magnetization       0.0169564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64249993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27259032
  PAW double counting   =     84688.64033781   -92122.07191476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59783832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862545 eV

  energy without entropy =    -1006.11862545  energy(sigma->0) =    -1006.11862545


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4454
    SETDIJ:  cpu time      1.8576: real time      1.8626
    TRIAL :  cpu time      1.9090: real time      1.9146
    CORREC:  cpu time      3.1983: real time      3.2076
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.5477: real time      7.5696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2454035E-06  (-0.2395449E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1951087 magnetization       0.0169561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64379299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27266098
  PAW double counting   =     84688.65393914   -92122.08422845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59790332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862520 eV

  energy without entropy =    -1006.11862520  energy(sigma->0) =    -1006.11862520


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4210
    SETDIJ:  cpu time      1.8626: real time      1.8678
    TRIAL :  cpu time      1.7176: real time      1.7225
    CORREC:  cpu time      3.1446: real time      3.1535
    CHARGE:  cpu time      0.1367: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2820: real time      7.3056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2387242E-06  (-0.2290199E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1950890 magnetization       0.0169558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64503960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27272900
  PAW double counting   =     84688.66705625   -92122.09609850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59797156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862497 eV

  energy without entropy =    -1006.11862497  energy(sigma->0) =    -1006.11862497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4200
    SETDIJ:  cpu time      1.8470: real time      1.8521
    TRIAL :  cpu time      1.7090: real time      1.7143
    CORREC:  cpu time      3.1653: real time      3.1743
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.3033: real time      7.3241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2314773E-06  (-0.2194480E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1950699 magnetization       0.0169554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64624400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27279458
  PAW double counting   =     84688.67972707   -92122.10756162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59804020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862473 eV

  energy without entropy =    -1006.11862473  energy(sigma->0) =    -1006.11862473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4426
    SETDIJ:  cpu time      1.8459: real time      1.8510
    TRIAL :  cpu time      1.8598: real time      1.8654
    CORREC:  cpu time      3.5150: real time      3.5251
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.8081: real time      7.8308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2224697E-06  (-0.2101064E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1950515 magnetization       0.0169550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64740986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27285799
  PAW double counting   =     84688.69198092   -92122.11864433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59810867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862451 eV

  energy without entropy =    -1006.11862451  energy(sigma->0) =    -1006.11862451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4430: real time      0.4442
    SETDIJ:  cpu time      1.8792: real time      1.8844
    TRIAL :  cpu time      1.9184: real time      1.9240
    CORREC:  cpu time      3.2331: real time      3.2425
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.6124: real time      7.6344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2138549E-06  (-0.2006278E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1950336 magnetization       0.0169547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64854191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27291945
  PAW double counting   =     84688.70382496   -92122.12935599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59817025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862430 eV

  energy without entropy =    -1006.11862430  energy(sigma->0) =    -1006.11862430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4230
    SETDIJ:  cpu time      1.8864: real time      1.8916
    TRIAL :  cpu time      1.7046: real time      1.7096
    CORREC:  cpu time      3.1411: real time      3.1502
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2933: real time      7.3143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2062152E-06  (-0.1913821E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1950164 magnetization       0.0169542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.64963732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27297873
  PAW double counting   =     84688.71526075   -92122.13969924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59822646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862409 eV

  energy without entropy =    -1006.11862409  energy(sigma->0) =    -1006.11862409


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4224
    SETDIJ:  cpu time      1.8720: real time      1.8770
    TRIAL :  cpu time      1.7047: real time      1.7100
    CORREC:  cpu time      3.1873: real time      3.1963
    CHARGE:  cpu time      0.1450: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.3312: real time      7.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1999142E-06  (-0.1826919E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949999 magnetization       0.0169538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65069892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27303593
  PAW double counting   =     84688.72630011   -92122.14968651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59827395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862389 eV

  energy without entropy =    -1006.11862389  energy(sigma->0) =    -1006.11862389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.8573: real time      1.8624
    TRIAL :  cpu time      1.8171: real time      1.8226
    CORREC:  cpu time      3.2866: real time      3.2958
    CHARGE:  cpu time      0.1507: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5616: real time      7.5833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1938461E-06  (-0.1749762E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949839 magnetization       0.0169534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65173073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27309116
  PAW double counting   =     84688.73698668   -92122.15935870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59831155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862370 eV

  energy without entropy =    -1006.11862370  energy(sigma->0) =    -1006.11862370


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4456
    SETDIJ:  cpu time      1.9109: real time      1.9160
    TRIAL :  cpu time      2.0711: real time      2.0774
    CORREC:  cpu time      3.2717: real time      3.2809
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.8363: real time      7.8590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1881708E-06  (-0.1684466E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949683 magnetization       0.0169529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65273740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27314462
  PAW double counting   =     84688.74738051   -92122.16877108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59833960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862351 eV

  energy without entropy =    -1006.11862351  energy(sigma->0) =    -1006.11862351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4239
    SETDIJ:  cpu time      1.8930: real time      1.8982
    TRIAL :  cpu time      1.7144: real time      1.7194
    CORREC:  cpu time      3.1665: real time      3.1759
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3346: real time      7.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1819717E-06  (-0.1632885E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949531 magnetization       0.0169525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65372322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27319651
  PAW double counting   =     84688.75755094   -92122.17798638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59836062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862333 eV

  energy without entropy =    -1006.11862333  energy(sigma->0) =    -1006.11862333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4268
    SETDIJ:  cpu time      1.8995: real time      1.9048
    TRIAL :  cpu time      1.7083: real time      1.7134
    CORREC:  cpu time      3.1948: real time      3.2034
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3750: real time      7.3956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1729204E-06  (-0.1576316E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949381 magnetization       0.0169520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65469297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27324710
  PAW double counting   =     84688.76758290   -92122.18708193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59837769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862316 eV

  energy without entropy =    -1006.11862316  energy(sigma->0) =    -1006.11862316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4437
    SETDIJ:  cpu time      1.8849: real time      1.8901
    TRIAL :  cpu time      1.7641: real time      1.7692
    CORREC:  cpu time      3.6201: real time      3.6305
    CHARGE:  cpu time      0.1417: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.8547: real time      7.8772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1587177E-06  (-0.1508250E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949236 magnetization       0.0169515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65563933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27329595
  PAW double counting   =     84688.77745424   -92122.19603833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59839497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862300 eV

  energy without entropy =    -1006.11862300  energy(sigma->0) =    -1006.11862300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4451
    SETDIJ:  cpu time      1.8522: real time      1.8572
    TRIAL :  cpu time      1.8290: real time      1.8346
    CORREC:  cpu time      3.2062: real time      3.2153
    CHARGE:  cpu time      0.1737: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.5061: real time      7.5280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1440494E-06  (-0.1437282E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1949095 magnetization       0.0169511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65655423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27334272
  PAW double counting   =     84688.78707172   -92122.20477026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59841224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862285 eV

  energy without entropy =    -1006.11862285  energy(sigma->0) =    -1006.11862285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4314: real time      0.4326
    SETDIJ:  cpu time      1.8605: real time      1.8655
    TRIAL :  cpu time      1.7211: real time      1.7264
    CORREC:  cpu time      3.2133: real time      3.2223
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3645: real time      7.3860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1359731E-06  (-0.1367498E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948959 magnetization       0.0169506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65743412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27338734
  PAW double counting   =     84688.79638269   -92122.21322589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59843218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862272 eV

  energy without entropy =    -1006.11862272  energy(sigma->0) =    -1006.11862272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4206
    SETDIJ:  cpu time      1.8504: real time      1.8555
    TRIAL :  cpu time      1.7094: real time      1.7144
    CORREC:  cpu time      3.1564: real time      3.1656
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.2818: real time      7.3028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1316657E-06  (-0.1305885E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948826 magnetization       0.0169502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65827729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27342971
  PAW double counting   =     84688.80539231   -92122.22141091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59845585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862258 eV

  energy without entropy =    -1006.11862258  energy(sigma->0) =    -1006.11862258


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4717
    SETDIJ:  cpu time      1.9232: real time      1.9285
    TRIAL :  cpu time      1.8943: real time      1.9000
    CORREC:  cpu time      3.2591: real time      3.2683
    CHARGE:  cpu time      0.1658: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.7140: real time      7.7362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1258450E-06  (-0.1252243E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948697 magnetization       0.0169498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65908813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27347008
  PAW double counting   =     84688.81414332   -92122.22936488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59848229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862246 eV

  energy without entropy =    -1006.11862246  energy(sigma->0) =    -1006.11862246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.9230: real time      1.9284
    TRIAL :  cpu time      1.8417: real time      1.8474
    CORREC:  cpu time      3.1984: real time      3.2074
    CHARGE:  cpu time      0.1370: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5590: real time      7.5808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1196604E-06  (-0.1199690E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948572 magnetization       0.0169494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.65987159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27350879
  PAW double counting   =     84688.82265687   -92122.23710618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59850968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862234 eV

  energy without entropy =    -1006.11862234  energy(sigma->0) =    -1006.11862234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4221
    SETDIJ:  cpu time      1.9149: real time      1.9200
    TRIAL :  cpu time      1.7195: real time      1.7249
    CORREC:  cpu time      3.1430: real time      3.1519
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3371: real time      7.3582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1136068E-06  (-0.1149628E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948450 magnetization       0.0169491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.66062662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27354583
  PAW double counting   =     84688.83093251   -92122.24463410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59853930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862223 eV

  energy without entropy =    -1006.11862223  energy(sigma->0) =    -1006.11862223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.8607: real time      1.8658
    TRIAL :  cpu time      1.7049: real time      1.7101
    CORREC:  cpu time      3.1688: real time      3.1780
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.3000: real time      7.3213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1081207E-06  (-0.1101519E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948331 magnetization       0.0169487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.66135307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27358121
  PAW double counting   =     84688.83898050   -92122.25195821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59857199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862212 eV

  energy without entropy =    -1006.11862212  energy(sigma->0) =    -1006.11862212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4493: real time      0.4506
    SETDIJ:  cpu time      1.8891: real time      1.8943
    TRIAL :  cpu time      1.8299: real time      1.8351
    CORREC:  cpu time      3.3713: real time      3.3811
    CHARGE:  cpu time      0.1659: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.7064: real time      7.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1026347E-06  (-0.1057126E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948216 magnetization       0.0169484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.66205097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27361492
  PAW double counting   =     84688.84680682   -92122.25908394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59860828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862201 eV

  energy without entropy =    -1006.11862201  energy(sigma->0) =    -1006.11862201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8518: real time      1.8570
    TRIAL :  cpu time      1.9259: real time      1.9317
    CORREC:  cpu time      3.2065: real time      3.2155
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5833: real time      7.6053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9800715E-07  (-0.1014571E-06)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1948105 magnetization       0.0169481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.66272463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27364725
  PAW double counting   =     84688.85441321   -92122.26601280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59864439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862192 eV

  energy without entropy =    -1006.11862192  energy(sigma->0) =    -1006.11862192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4241
    SETDIJ:  cpu time      1.8612: real time      1.8662
    TRIAL :  cpu time      1.7097: real time      1.7149
    CORREC:  cpu time      3.1788: real time      3.1878
    EDDIAG:  cpu time      0.4776: real time      0.4789
    CHARGE:  cpu time      0.1354: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      7.7866: real time      7.8089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9326322E-07  (-0.9748765E-07)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1947997 magnetization       0.0169477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.85859641
  Ewald energy   TEWEN  =     -8018.85473857
  -Hartree energ DENC   =    -61775.66337321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27367817
  PAW double counting   =     84688.86180627   -92122.27275069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.59868181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11862182 eV

  energy without entropy =    -1006.11862182  energy(sigma->0) =    -1006.11862182


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1108


 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 -85.5679       2 -52.7967       3 -52.3137       4 -52.4815       5 -53.3359
       6 -52.1701       7 -52.3336       8 -53.3340       9 -53.0737      10-104.4729
      11-105.3186      12-105.2503      13-105.2184      14-104.6605      15-104.7382
      16-104.4487      17-105.2593      18-105.5041      19-105.8247      20-104.5683
      21-106.0443      22-105.0379      23-104.5854      24 -85.6556      25 -85.5634
      26 -85.1132      27 -85.0373      28 -85.3364      29 -85.3875      30 -85.6365
      31 -84.2327      32 -85.1217      33 -84.9034      34 -84.4237      35 -84.7420
      36 -85.3866      37 -85.3839      38-124.7514      39-125.7325      40-123.9618
      41-125.3145      42-124.3392      43-124.3675      44-125.1733      45-125.5495
      46-125.4142      47-124.1104      48-126.1019      49-125.1375      50-125.1373
      51-125.6172      52-125.3600      53-124.5544      54-124.8915      55-125.8574
      56-122.4423      57-125.7731      58-124.5881      59-126.8073      60-123.8392
      61-123.7244      62-126.5231      63-123.9135      64-125.1490      65-122.4357
      66-123.7517      67-124.6879      68-122.4488      69-126.6887      70-125.8915
      71-126.0586      72-125.1932      73-125.5868      74-124.5583      75-123.8544
      76-124.9963      77-126.2580      78-125.0945      79-125.2801      80-125.5045
      81-124.9452      82-125.0561      83-125.1694      84-123.7196      85-125.8350
      86-123.5618      87-125.8247      88-123.8814      89-124.4536      90-125.5998
      91-126.2507      92-124.5262      93-124.8104      94-125.5128      95-125.3176
      96-125.1295      97-125.4246      98-125.3187      99-125.4202     100-124.7345
     101-124.9637     102-125.0576     103-125.4042     104-124.8682     105-125.6373
     106-125.2667     107-125.0793     108-124.7780     109-125.2949
 
 
 
 E-fermi :   1.6273     XC(G=0):  -6.9101     alpha+bet : -6.3394

 Fermi energy:         1.6273247758

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2826      1.00000
      2    -139.2792      1.00000
      3    -139.0170      1.00000
      4    -138.7327      1.00000
      5    -138.4240      1.00000
      6    -138.2691      1.00000
      7    -138.2484      1.00000
      8    -138.1025      1.00000
      9    -112.8552      1.00000
     10    -106.8682      1.00000
     11    -106.6485      1.00000
     12    -106.3299      1.00000
     13    -106.1422      1.00000
     14    -106.0814      1.00000
     15    -106.0743      1.00000
     16    -106.0418      1.00000
     17    -105.8617      1.00000
     18    -105.5630      1.00000
     19    -105.4828      1.00000
     20    -105.4075      1.00000
     21    -105.3897      1.00000
     22    -105.2964      1.00000
     23    -105.2725      1.00000
     24     -93.5308      1.00000
     25     -93.5284      1.00000
     26     -93.5096      1.00000
     27     -93.5032      1.00000
     28     -93.4577      1.00000
     29     -93.4575      1.00000
     30     -93.2609      1.00000
     31     -93.2467      1.00000
     32     -93.1963      1.00000
     33     -92.9839      1.00000
     34     -92.9584      1.00000
     35     -92.8995      1.00000
     36     -92.6851      1.00000
     37     -92.6453      1.00000
     38     -92.5898      1.00000
     39     -92.5386      1.00000
     40     -92.5278      1.00000
     41     -92.4762      1.00000
     42     -92.4559      1.00000
     43     -92.4294      1.00000
     44     -92.4048      1.00000
     45     -92.3704      1.00000
     46     -92.3244      1.00000
     47     -92.2559      1.00000
     48     -68.7922      1.00000
     49     -68.7537      1.00000
     50     -68.7320      1.00000
     51     -66.6108      1.00000
     52     -66.5953      1.00000
     53     -66.5864      1.00000
     54     -66.3950      1.00000
     55     -66.3738      1.00000
     56     -66.3638      1.00000
     57     -66.0872      1.00000
     58     -66.0619      1.00000
     59     -66.0248      1.00000
     60     -65.9078      1.00000
     61     -65.8655      1.00000
     62     -65.8469      1.00000
     63     -65.8406      1.00000
     64     -65.8397      1.00000
     65     -65.8143      1.00000
     66     -65.8054      1.00000
     67     -65.7947      1.00000
     68     -65.7753      1.00000
     69     -65.7742      1.00000
     70     -65.7697      1.00000
     71     -65.7311      1.00000
     72     -65.6178      1.00000
     73     -65.5985      1.00000
     74     -65.5541      1.00000
     75     -65.3373      1.00000
     76     -65.3053      1.00000
     77     -65.2518      1.00000
     78     -65.2274      1.00000
     79     -65.2265      1.00000
     80     -65.1890      1.00000
     81     -65.1713      1.00000
     82     -65.1541      1.00000
     83     -65.1510      1.00000
     84     -65.1245      1.00000
     85     -65.0656      1.00000
     86     -65.0580      1.00000
     87     -65.0567      1.00000
     88     -65.0555      1.00000
     89     -65.0439      1.00000
     90     -65.0014      1.00000
     91     -64.9719      1.00000
     92     -64.9404      1.00000
     93     -25.4875      1.00000
     94     -25.3617      1.00000
     95     -25.1989      1.00000
     96     -24.8070      1.00000
     97     -24.5747      1.00000
     98     -24.5181      1.00000
     99     -24.4172      1.00000
    100     -24.3916      1.00000
    101     -24.2723      1.00000
    102     -24.1868      1.00000
    103     -24.1266      1.00000
    104     -24.0470      1.00000
    105     -23.7914      1.00000
    106     -23.5661      1.00000
    107     -23.2762      1.00000
    108     -22.9300      1.00000
    109     -22.9128      1.00000
    110     -22.7704      1.00000
    111     -22.7503      1.00000
    112     -22.6497      1.00000
    113     -22.6166      1.00000
    114     -22.5662      1.00000
    115     -22.4798      1.00000
    116     -22.4237      1.00000
    117     -22.4036      1.00000
    118     -22.3766      1.00000
    119     -22.3042      1.00000
    120     -22.2302      1.00000
    121     -22.1711      1.00000
    122     -22.1262      1.00000
    123     -22.0917      1.00000
    124     -22.0824      1.00000
    125     -22.0520      1.00000
    126     -22.0372      1.00000
    127     -22.0163      1.00000
    128     -21.9486      1.00000
    129     -21.9165      1.00000
    130     -21.8937      1.00000
    131     -21.8769      1.00000
    132     -21.8553      1.00000
    133     -21.8162      1.00000
    134     -21.7992      1.00000
    135     -21.7598      1.00000
    136     -21.7336      1.00000
    137     -21.7014      1.00000
    138     -21.6942      1.00000
    139     -21.6412      1.00000
    140     -21.5994      1.00000
    141     -21.5337      1.00000
    142     -21.5196      1.00000
    143     -21.4447      1.00000
    144     -21.3603      1.00000
    145     -21.3345      1.00000
    146     -21.2585      1.00000
    147     -21.1566      1.00000
    148     -21.0988      1.00000
    149     -21.0329      1.00000
    150     -20.7709      1.00000
    151     -20.7547      1.00000
    152     -20.6531      1.00000
    153     -20.5041      1.00000
    154     -20.4764      1.00000
    155     -20.4369      1.00000
    156     -20.3479      1.00000
    157     -20.2485      1.00000
    158     -20.1725      1.00000
    159     -20.0613      1.00000
    160     -20.0131      1.00000
    161     -19.9165      1.00000
    162     -18.5344      1.00000
    163     -18.5188      1.00000
    164     -18.5074      1.00000
    165     -13.8904      1.00000
    166     -13.4848      1.00000
    167     -13.3834      1.00000
    168     -12.7072      1.00000
    169     -12.5964      1.00000
    170     -12.3693      1.00000
    171     -12.3009      1.00000
    172     -11.7142      1.00000
    173     -11.6284      1.00000
    174     -11.5321      1.00000
    175     -11.4521      1.00000
    176     -11.3001      1.00000
    177     -11.1500      1.00000
    178     -10.9619      1.00000
    179     -10.7459      1.00000
    180     -10.6320      1.00000
    181     -10.4746      1.00000
    182     -10.4167      1.00000
    183     -10.1693      1.00000
    184     -10.1542      1.00000
    185     -10.0614      1.00000
    186     -10.0206      1.00000
    187      -9.9244      1.00000
    188      -9.8515      1.00000
    189      -9.7964      1.00000
    190      -9.7563      1.00000
    191      -9.6759      1.00000
    192      -9.6368      1.00000
    193      -9.5723      1.00000
    194      -9.4586      1.00000
    195      -9.4404      1.00000
    196      -9.3751      1.00000
    197      -9.3088      1.00000
    198      -9.2065      1.00000
    199      -9.1774      1.00000
    200      -9.1333      1.00000
    201      -9.0694      1.00000
    202      -9.0036      1.00000
    203      -8.9673      1.00000
    204      -8.9447      1.00000
    205      -8.8541      1.00000
    206      -8.7744      1.00000
    207      -8.7384      1.00000
    208      -8.7290      1.00000
    209      -8.6090      1.00000
    210      -8.5859      1.00000
    211      -8.5597      1.00000
    212      -8.4994      1.00000
    213      -8.4741      1.00000
    214      -8.4292      1.00000
    215      -8.3616      1.00000
    216      -8.3055      1.00000
    217      -8.2276      1.00000
    218      -8.1017      1.00000
    219      -7.8958      1.00000
    220      -7.7712      1.00000
    221      -7.7458      1.00000
    222      -7.6182      1.00000
    223      -7.5940      1.00000
    224      -7.4113      1.00000
    225      -7.3568      1.00000
    226      -7.3141      1.00000
    227      -7.2646      1.00000
    228      -7.1773      1.00000
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    520       9.8920      0.00000
 Fermi energy:         1.6273247758

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2826      1.00000
      2    -139.2792      1.00000
      3    -139.0170      1.00000
      4    -138.7327      1.00000
      5    -138.4239      1.00000
      6    -138.2690      1.00000
      7    -138.2493      1.00000
      8    -138.1025      1.00000
      9    -112.8691      1.00000
     10    -106.8682      1.00000
     11    -106.6485      1.00000
     12    -106.3299      1.00000
     13    -106.1422      1.00000
     14    -106.0815      1.00000
     15    -106.0743      1.00000
     16    -106.0418      1.00000
     17    -105.8617      1.00000
     18    -105.5630      1.00000
     19    -105.4828      1.00000
     20    -105.4076      1.00000
     21    -105.3897      1.00000
     22    -105.2964      1.00000
     23    -105.2726      1.00000
     24     -93.5309      1.00000
     25     -93.5284      1.00000
     26     -93.5096      1.00000
     27     -93.5032      1.00000
     28     -93.4577      1.00000
     29     -93.4575      1.00000
     30     -93.2609      1.00000
     31     -93.2467      1.00000
     32     -93.1963      1.00000
     33     -92.9839      1.00000
     34     -92.9584      1.00000
     35     -92.8995      1.00000
     36     -92.6850      1.00000
     37     -92.6452      1.00000
     38     -92.5897      1.00000
     39     -92.5387      1.00000
     40     -92.5273      1.00000
     41     -92.4765      1.00000
     42     -92.4552      1.00000
     43     -92.4294      1.00000
     44     -92.4048      1.00000
     45     -92.3704      1.00000
     46     -92.3244      1.00000
     47     -92.2559      1.00000
     48     -68.8228      1.00000
     49     -68.7959      1.00000
     50     -68.7520      1.00000
     51     -66.6108      1.00000
     52     -66.5953      1.00000
     53     -66.5864      1.00000
     54     -66.3951      1.00000
     55     -66.3738      1.00000
     56     -66.3638      1.00000
     57     -66.0872      1.00000
     58     -66.0619      1.00000
     59     -66.0248      1.00000
     60     -65.9079      1.00000
     61     -65.8656      1.00000
     62     -65.8470      1.00000
     63     -65.8405      1.00000
     64     -65.8398      1.00000
     65     -65.8144      1.00000
     66     -65.8054      1.00000
     67     -65.7947      1.00000
     68     -65.7753      1.00000
     69     -65.7742      1.00000
     70     -65.7698      1.00000
     71     -65.7311      1.00000
     72     -65.6179      1.00000
     73     -65.5985      1.00000
     74     -65.5542      1.00000
     75     -65.3373      1.00000
     76     -65.3053      1.00000
     77     -65.2518      1.00000
     78     -65.2274      1.00000
     79     -65.2265      1.00000
     80     -65.1892      1.00000
     81     -65.1714      1.00000
     82     -65.1541      1.00000
     83     -65.1512      1.00000
     84     -65.1245      1.00000
     85     -65.0658      1.00000
     86     -65.0580      1.00000
     87     -65.0567      1.00000
     88     -65.0555      1.00000
     89     -65.0439      1.00000
     90     -65.0014      1.00000
     91     -64.9719      1.00000
     92     -64.9404      1.00000
     93     -25.4877      1.00000
     94     -25.3618      1.00000
     95     -25.2019      1.00000
     96     -24.8233      1.00000
     97     -24.5749      1.00000
     98     -24.5181      1.00000
     99     -24.4174      1.00000
    100     -24.3923      1.00000
    101     -24.2724      1.00000
    102     -24.1871      1.00000
    103     -24.1270      1.00000
    104     -24.0504      1.00000
    105     -23.7915      1.00000
    106     -23.5662      1.00000
    107     -23.2785      1.00000
    108     -22.9387      1.00000
    109     -22.9144      1.00000
    110     -22.7746      1.00000
    111     -22.7590      1.00000
    112     -22.6504      1.00000
    113     -22.6242      1.00000
    114     -22.5728      1.00000
    115     -22.4800      1.00000
    116     -22.4284      1.00000
    117     -22.4046      1.00000
    118     -22.3825      1.00000
    119     -22.3045      1.00000
    120     -22.2303      1.00000
    121     -22.1720      1.00000
    122     -22.1266      1.00000
    123     -22.0918      1.00000
    124     -22.0827      1.00000
    125     -22.0528      1.00000
    126     -22.0405      1.00000
    127     -22.0167      1.00000
    128     -21.9512      1.00000
    129     -21.9188      1.00000
    130     -21.8944      1.00000
    131     -21.8771      1.00000
    132     -21.8559      1.00000
    133     -21.8189      1.00000
    134     -21.8049      1.00000
    135     -21.7606      1.00000
    136     -21.7337      1.00000
    137     -21.7027      1.00000
    138     -21.6948      1.00000
    139     -21.6415      1.00000
    140     -21.6046      1.00000
    141     -21.5339      1.00000
    142     -21.5196      1.00000
    143     -21.4448      1.00000
    144     -21.3604      1.00000
    145     -21.3348      1.00000
    146     -21.2587      1.00000
    147     -21.1566      1.00000
    148     -21.0991      1.00000
    149     -21.0329      1.00000
    150     -20.7729      1.00000
    151     -20.7560      1.00000
    152     -20.6561      1.00000
    153     -20.5041      1.00000
    154     -20.4811      1.00000
    155     -20.4370      1.00000
    156     -20.3531      1.00000
    157     -20.2486      1.00000
    158     -20.1726      1.00000
    159     -20.0661      1.00000
    160     -20.0225      1.00000
    161     -19.9165      1.00000
    162     -18.5344      1.00000
    163     -18.5188      1.00000
    164     -18.5075      1.00000
    165     -13.8909      1.00000
    166     -13.4863      1.00000
    167     -13.3853      1.00000
    168     -12.7110      1.00000
    169     -12.5995      1.00000
    170     -12.3694      1.00000
    171     -12.3029      1.00000
    172     -11.7173      1.00000
    173     -11.6310      1.00000
    174     -11.5334      1.00000
    175     -11.4524      1.00000
    176     -11.3021      1.00000
    177     -11.1503      1.00000
    178     -10.9675      1.00000
    179     -10.7468      1.00000
    180     -10.6346      1.00000
    181     -10.4772      1.00000
    182     -10.4181      1.00000
    183     -10.1739      1.00000
    184     -10.1576      1.00000
    185     -10.0618      1.00000
    186     -10.0214      1.00000
    187      -9.9249      1.00000
    188      -9.8526      1.00000
    189      -9.7973      1.00000
    190      -9.7588      1.00000
    191      -9.6779      1.00000
    192      -9.6390      1.00000
    193      -9.5744      1.00000
    194      -9.4610      1.00000
    195      -9.4414      1.00000
    196      -9.3758      1.00000
    197      -9.3120      1.00000
    198      -9.2116      1.00000
    199      -9.1796      1.00000
    200      -9.1339      1.00000
    201      -9.0701      1.00000
    202      -9.0048      1.00000
    203      -8.9686      1.00000
    204      -8.9455      1.00000
    205      -8.8551      1.00000
    206      -8.7771      1.00000
    207      -8.7410      1.00000
    208      -8.7323      1.00000
    209      -8.6094      1.00000
    210      -8.5869      1.00000
    211      -8.5606      1.00000
    212      -8.4998      1.00000
    213      -8.4749      1.00000
    214      -8.4294      1.00000
    215      -8.3623      1.00000
    216      -8.3059      1.00000
    217      -8.2281      1.00000
    218      -8.1018      1.00000
    219      -7.8960      1.00000
    220      -7.7726      1.00000
    221      -7.7461      1.00000
    222      -7.6197      1.00000
    223      -7.5959      1.00000
    224      -7.4122      1.00000
    225      -7.3595      1.00000
    226      -7.3170      1.00000
    227      -7.2673      1.00000
    228      -7.1782      1.00000
    229      -7.0471      1.00000
    230      -6.9748      1.00000
    231      -6.9544      1.00000
    232      -6.8592      1.00000
    233      -6.8141      1.00000
    234      -6.7952      1.00000
    235      -6.7600      1.00000
    236      -6.7164      1.00000
    237      -6.6414      1.00000
    238      -6.6193      1.00000
    239      -6.5551      1.00000
    240      -6.5283      1.00000
    241      -6.5149      1.00000
    242      -6.5015      1.00000
    243      -6.4522      1.00000
    244      -6.4345      1.00000
    245      -6.4183      1.00000
    246      -6.3626      1.00000
    247      -6.3284      1.00000
    248      -6.3097      1.00000
    249      -6.2926      1.00000
    250      -6.2722      1.00000
    251      -6.2461      1.00000
    252      -6.2183      1.00000
    253      -6.2058      1.00000
    254      -6.1693      1.00000
    255      -6.1299      1.00000
    256      -6.1203      1.00000
    257      -6.0760      1.00000
    258      -6.0190      1.00000
    259      -5.9800      1.00000
    260      -5.9621      1.00000
    261      -5.9041      1.00000
    262      -5.8256      1.00000
    263      -5.7728      1.00000
    264      -5.7513      1.00000
    265      -5.7219      1.00000
    266      -5.6978      1.00000
    267      -5.6909      1.00000
    268      -5.6105      1.00000
    269      -5.5740      1.00000
    270      -5.5260      1.00000
    271      -5.4901      1.00000
    272      -5.4455      1.00000
    273      -5.4059      1.00000
    274      -5.3857      1.00000
    275      -5.3543      1.00000
    276      -5.2971      1.00000
    277      -5.2565      1.00000
    278      -5.2101      1.00000
    279      -5.2013      1.00000
    280      -5.1630      1.00000
    281      -5.1462      1.00000
    282      -5.1305      1.00000
    283      -5.1021      1.00000
    284      -5.0389      1.00000
    285      -5.0236      1.00000
    286      -4.9909      1.00000
    287      -4.9595      1.00000
    288      -4.9188      1.00000
    289      -4.8977      1.00000
    290      -4.8825      1.00000
    291      -4.8574      1.00000
    292      -4.8457      1.00000
    293      -4.8227      1.00000
    294      -4.7999      1.00000
    295      -4.7718      1.00000
    296      -4.7475      1.00000
    297      -4.6943      1.00000
    298      -4.6781      1.00000
    299      -4.6565      1.00000
    300      -4.6494      1.00000
    301      -4.6078      1.00000
    302      -4.5991      1.00000
    303      -4.5491      1.00000
    304      -4.5268      1.00000
    305      -4.5042      1.00000
    306      -4.4889      1.00000
    307      -4.4714      1.00000
    308      -4.4373      1.00000
    309      -4.4166      1.00000
    310      -4.3923      1.00000
    311      -4.3748      1.00000
    312      -4.3627      1.00000
    313      -4.3369      1.00000
    314      -4.3300      1.00000
    315      -4.2918      1.00000
    316      -4.2492      1.00000
    317      -4.2205      1.00000
    318      -4.2007      1.00000
    319      -4.1616      1.00000
    320      -4.1021      1.00000
    321      -4.0814      1.00000
    322      -4.0607      1.00000
    323      -4.0522      1.00000
    324      -4.0395      1.00000
    325      -4.0218      1.00000
    326      -3.9978      1.00000
    327      -3.9781      1.00000
    328      -3.9617      1.00000
    329      -3.9338      1.00000
    330      -3.9058      1.00000
    331      -3.9013      1.00000
    332      -3.8785      1.00000
    333      -3.8540      1.00000
    334      -3.8439      1.00000
    335      -3.8247      1.00000
    336      -3.8035      1.00000
    337      -3.7787      1.00000
    338      -3.7410      1.00000
    339      -3.7164      1.00000
    340      -3.6807      1.00000
    341      -3.6539      1.00000
    342      -3.6189      1.00000
    343      -3.6111      1.00000
    344      -3.5922      1.00000
    345      -3.5441      1.00000
    346      -3.5030      1.00000
    347      -3.4956      1.00000
    348      -3.4782      1.00000
    349      -3.4740      1.00000
    350      -3.4208      1.00000
    351      -3.4040      1.00000
    352      -3.3407      1.00000
    353      -3.3279      1.00000
    354      -3.2968      1.00000
    355      -3.2139      1.00000
    356      -3.2005      1.00000
    357      -3.1787      1.00000
    358      -3.1581      1.00000
    359      -3.1346      1.00000
    360      -3.1088      1.00000
    361      -3.0768      1.00000
    362      -3.0618      1.00000
    363      -3.0362      1.00000
    364      -3.0133      1.00000
    365      -3.0119      1.00000
    366      -2.9831      1.00000
    367      -2.9020      1.00000
    368      -2.8745      1.00000
    369      -2.8528      1.00000
    370      -2.8254      1.00000
    371      -2.7535      1.00000
    372      -2.6349      1.00000
    373      -2.6269      1.00000
    374      -2.5923      1.00000
    375      -2.2451      1.00000
    376      -2.1938      1.00000
    377      -2.1907      1.00000
    378      -2.0188      1.00000
    379      -2.0075      1.00000
    380      -1.9807      1.00000
    381       0.4416      1.00000
    382       0.4570      1.00000
    383       0.4866      1.00000
    384       0.4886      1.00000
    385       0.5600      1.00000
    386       1.2672      1.00000
    387       3.6341      0.00000
    388       4.3669      0.00000
    389       4.4608      0.00000
    390       4.6987      0.00000
    391       4.8484      0.00000
    392       5.0379      0.00000
    393       5.0606      0.00000
    394       5.2177      0.00000
    395       5.3476      0.00000
    396       5.4348      0.00000
    397       5.4889      0.00000
    398       5.6265      0.00000
    399       5.7365      0.00000
    400       5.8005      0.00000
    401       5.8966      0.00000
    402       5.9351      0.00000
    403       5.9794      0.00000
    404       6.0293      0.00000
    405       6.0391      0.00000
    406       6.1024      0.00000
    407       6.1764      0.00000
    408       6.2668      0.00000
    409       6.3499      0.00000
    410       6.4007      0.00000
    411       6.5224      0.00000
    412       6.5721      0.00000
    413       6.6266      0.00000
    414       6.6424      0.00000
    415       6.7028      0.00000
    416       6.7728      0.00000
    417       6.7906      0.00000
    418       6.8445      0.00000
    419       6.8893      0.00000
    420       6.9277      0.00000
    421       6.9424      0.00000
    422       6.9622      0.00000
    423       6.9799      0.00000
    424       7.0221      0.00000
    425       7.0648      0.00000
    426       7.0777      0.00000
    427       7.1065      0.00000
    428       7.1394      0.00000
    429       7.1491      0.00000
    430       7.1927      0.00000
    431       7.2066      0.00000
    432       7.2241      0.00000
    433       7.2660      0.00000
    434       7.2781      0.00000
    435       7.3276      0.00000
    436       7.3609      0.00000
    437       7.3728      0.00000
    438       7.4044      0.00000
    439       7.4169      0.00000
    440       7.4507      0.00000
    441       7.4831      0.00000
    442       7.5129      0.00000
    443       7.5166      0.00000
    444       7.5384      0.00000
    445       7.5763      0.00000
    446       7.6088      0.00000
    447       7.6374      0.00000
    448       7.6844      0.00000
    449       7.7089      0.00000
    450       7.7364      0.00000
    451       7.7650      0.00000
    452       7.7679      0.00000
    453       7.8113      0.00000
    454       7.8237      0.00000
    455       7.8811      0.00000
    456       7.9049      0.00000
    457       7.9354      0.00000
    458       7.9650      0.00000
    459       7.9957      0.00000
    460       8.0086      0.00000
    461       8.0498      0.00000
    462       8.0631      0.00000
    463       8.0715      0.00000
    464       8.1101      0.00000
    465       8.1376      0.00000
    466       8.1622      0.00000
    467       8.1814      0.00000
    468       8.2300      0.00000
    469       8.2464      0.00000
    470       8.2697      0.00000
    471       8.3260      0.00000
    472       8.3491      0.00000
    473       8.3756      0.00000
    474       8.4250      0.00000
    475       8.4269      0.00000
    476       8.4466      0.00000
    477       8.4855      0.00000
    478       8.5243      0.00000
    479       8.5414      0.00000
    480       8.5865      0.00000
    481       8.6512      0.00000
    482       8.6595      0.00000
    483       8.6974      0.00000
    484       8.7207      0.00000
    485       8.7450      0.00000
    486       8.7825      0.00000
    487       8.8032      0.00000
    488       8.8235      0.00000
    489       8.8743      0.00000
    490       8.8996      0.00000
    491       8.9340      0.00000
    492       8.9574      0.00000
    493       9.0118      0.00000
    494       9.0387      0.00000
    495       9.0654      0.00000
    496       9.1001      0.00000
    497       9.1190      0.00000
    498       9.1718      0.00000
    499       9.1943      0.00000
    500       9.2179      0.00000
    501       9.2371      0.00000
    502       9.2710      0.00000
    503       9.3088      0.00000
    504       9.3332      0.00000
    505       9.3403      0.00000
    506       9.3998      0.00000
    507       9.4313      0.00000
    508       9.4441      0.00000
    509       9.4613      0.00000
    510       9.5246      0.00000
    511       9.5465      0.00000
    512       9.5706      0.00000
    513       9.6188      0.00000
    514       9.6583      0.00000
    515       9.7117      0.00000
    516       9.7334      0.00000
    517       9.8212      0.00000
    518       9.8323      0.00000
    519       9.8467      0.00000
    520       9.8823      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
-79.979  15.817 -16.196  -0.010   0.036   0.022  -0.009   0.030
 15.817   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.005
-16.196  -6.483  15.937  -0.003  -0.019   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.482   0.002   0.005 -63.217   0.002
  0.036  -0.006  -0.019   0.002 -72.492  -0.003   0.002 -63.211
  0.022  -0.002   0.001   0.005  -0.003 -72.469   0.005  -0.001
 -0.009   0.000  -0.003 -63.217   0.002   0.005 -55.184   0.002
  0.030  -0.005  -0.012   0.002 -63.211  -0.001   0.002 -55.167
  0.019  -0.001   0.002   0.005  -0.001 -63.204   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.005  -0.008   5.441  -0.005
  0.015  -0.005   0.026  -0.005   8.909  -0.022  -0.005   5.274
  0.006  -0.006   0.013  -0.008  -0.022   9.053  -0.009  -0.024
  0.005   0.004  -0.007   0.019  -0.001  -0.003   0.017  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.047  -0.008
 -0.006   0.045  -0.051   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.012  -0.011  -0.001   0.013   0.046  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.017   0.007  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.020  -0.084  -0.001  -0.030   0.006  -0.001  -0.027
  0.019  -0.005  -0.024   0.001  -0.011  -0.030   0.000  -0.009
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.011  -0.003   0.000
 -0.011  -0.005   0.002  -0.001  -0.001  -0.002  -0.003  -0.001
 -0.007  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.131  -0.056   0.031   0.001  -0.009   0.002   0.000  -0.011
 -0.035  -0.015   0.008  -0.001   0.003  -0.006  -0.001   0.002
 -0.006  -0.005   0.002   0.001   0.001   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.003   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.042  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.011   0.021   0.000   0.009
 -0.002  -0.001   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.002  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.008  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.008
  0.010   0.003   0.004   0.001  -0.075  -0.002   0.001  -0.084
  0.006   0.003   0.002  -0.002  -0.022  -0.025  -0.002  -0.024
  0.003   0.002   0.001   0.001  -0.010  -0.006   0.001  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.024  15.832 -16.176  -0.010   0.048   0.023  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.176  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.538   0.004   0.024 -63.254   0.004
  0.048  -0.013   0.017   0.004 -72.453   0.005   0.004 -63.183
  0.023  -0.003   0.005   0.024   0.005 -72.494   0.020   0.004
 -0.008   0.000  -0.002 -63.254   0.004   0.020 -55.212   0.003
  0.043  -0.012   0.007   0.004 -63.183   0.004   0.003 -55.154
  0.020  -0.003   0.004   0.020   0.004 -63.217   0.017   0.003
 -0.000   0.003  -0.011   9.032   0.002   0.014   5.395   0.002
  0.056   0.010  -0.047   0.002   9.081   0.001   0.002   5.429
  0.010  -0.003   0.008   0.014   0.001   9.056   0.012  -0.001
  0.026  -0.006   0.010   0.018   0.001  -0.005   0.016   0.000
  0.005  -0.001   0.003   0.049  -0.006   0.001   0.043  -0.006
  0.041  -0.008   0.048   0.003   0.052  -0.012   0.002   0.043
  0.006  -0.000   0.010   0.001   0.015   0.046   0.000   0.012
  0.024  -0.005   0.009   0.006  -0.001   0.017   0.006  -0.001
 -0.023   0.005  -0.005  -0.011  -0.001   0.005  -0.010  -0.001
 -0.004   0.001  -0.002  -0.034   0.002  -0.001  -0.034   0.002
 -0.021   0.016  -0.057  -0.003  -0.058   0.004  -0.002  -0.051
  0.001   0.003  -0.019  -0.001  -0.016  -0.036  -0.001  -0.012
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.002  -0.000
  0.020  -0.002   0.005   0.003   0.002  -0.003   0.001   0.002
  0.002  -0.002   0.002   0.022   0.004   0.002   0.018   0.004
  0.008  -0.027   0.021   0.003   0.062   0.003   0.003   0.058
 -0.005  -0.008   0.005   0.002   0.014   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.002  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.001  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.008   0.002   0.003
  0.007   0.006  -0.000   0.005   0.007  -0.015   0.004   0.005
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.010   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.024  -0.165   0.011   0.026   0.176  -0.013  -0.001  -0.006   0.000  -0.021  -0.013  -0.203  -0.059
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.024   0.000   1.992   0.011   0.005  -0.012  -0.012  -0.005   0.002   0.000   0.000   0.043   0.069  -0.005  -0.002
  0.001  -0.165   0.002   0.011   2.365   0.058  -0.012  -0.409  -0.062   0.000   0.011   0.001  -0.007  -0.032  -0.105  -0.023
  0.000   0.011   0.000   0.005   0.058   2.018  -0.005  -0.062  -0.039   0.000   0.001   0.002   0.000  -0.004  -0.060   0.023
 -0.000   0.026  -0.000  -0.012  -0.012  -0.005   0.038   0.012   0.005  -0.001  -0.000  -0.000  -0.047  -0.075   0.005   0.002
 -0.001   0.176  -0.002  -0.012  -0.409  -0.062   0.012   0.461   0.065  -0.000  -0.012  -0.002   0.008   0.034   0.113   0.025
 -0.000  -0.013  -0.000  -0.005  -0.062  -0.039   0.005   0.065   0.068  -0.000  -0.002  -0.002  -0.000   0.004   0.065  -0.026
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.012  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.043  -0.007   0.000  -0.047   0.008  -0.000   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.013   0.000   0.069  -0.032  -0.004  -0.075   0.034   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.203   0.000  -0.005  -0.105  -0.060   0.005   0.113   0.065  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.059   0.000  -0.002  -0.023   0.023   0.002   0.025  -0.026  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.025  -0.014   0.024  -0.027   0.016  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.001   0.032   0.005  -0.002  -0.035  -0.006   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.005  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.008
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.005   0.000   0.007   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.859   0.001   0.017   0.321   0.034  -0.018  -0.350  -0.037   0.001   0.010   0.001  -0.030  -0.015  -0.213  -0.048
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.017   0.000  -0.004  -0.007   0.001   0.003   0.008   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.321  -0.001  -0.007  -0.116  -0.012   0.008   0.136   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.109   0.018
  0.000   0.034  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.046
  0.000  -0.018   0.000   0.003   0.008   0.000  -0.001  -0.009  -0.002  -0.000   0.000   0.000  -0.004  -0.048  -0.008  -0.005
 -0.000  -0.350   0.001   0.008   0.136   0.014  -0.009  -0.160  -0.017   0.000   0.004   0.000  -0.010  -0.010  -0.119  -0.020
 -0.000  -0.037   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.050
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.010   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.015   0.000   0.044   0.009   0.003  -0.048  -0.010  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.213   0.002   0.007   0.109   0.002  -0.008  -0.119  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.039  -0.011
 -0.000  -0.048   0.000   0.004   0.018   0.046  -0.005  -0.020  -0.050   0.000   0.001   0.002  -0.001  -0.001  -0.011   0.003
 -0.000  -0.025   0.000  -0.004   0.006   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.006  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.003  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.003   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2446: real time      0.2455
    STRESS:  cpu time      2.4974: real time      2.5044
    FORCOR:  cpu time      0.3811: real time      0.3820
    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  1031.85860  1031.85860  1031.85860
  Ewald      59.29272  -926.29472 -7152.20109  -226.24267  -547.25901 -2393.07746
  Hartree 22985.10415 22070.76276 16719.79709  -232.81915  -511.35249 -2283.01894
  E(xc)   -4579.27441 -4579.69716 -4579.61351     0.47379     0.05634     0.25388
  Local  -38479.77809-36567.67614-24976.44857   450.33795  1057.76642  4679.25955
  n-local   431.41341   435.08808   418.61161    -4.54538    -0.90019    -4.24926
  augment  3758.11246  3755.54889  3752.96300     2.20706    -0.11123    -0.24102
  Kinetic 14793.21915 14780.41245 14784.39860    10.66521     1.79848     1.23002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05202     0.00276    -0.63426     0.07681    -0.00168     0.15676
  in kB      -0.03757     0.00199    -0.45809     0.05547    -0.00121     0.11322
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2218.36
      direct lattice vectors                 reciprocal lattice vectors
    13.899581666  0.033798253  0.092846115     0.071848552  0.041429215 -0.000700635
    -6.921902268 12.004098699 -0.011797973    -0.000200362  0.083189063 -0.000287555
     0.102869918  0.046143716 13.277606923    -0.000502592 -0.000215783  0.075319420

  length of vectors
    13.899932849 13.856812612 13.278085594     0.082940251  0.083189801  0.075321406


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.798E+03 0.402E+03 -.106E+04   0.799E+03 -.401E+03 0.107E+04   -.664E+00 -.541E+00 -.882E+01
   0.173E+02 -.167E+03 -.348E+03   -.671E+01 0.168E+03 0.347E+03   -.106E+02 -.826E+00 0.458E+00
   -.118E+03 -.391E+03 0.146E+02   0.123E+03 0.400E+03 -.134E+02   -.491E+01 -.885E+01 -.112E+01
   -.776E+02 0.110E+02 -.385E+03   0.711E+02 -.194E+02 0.389E+03   0.651E+01 0.833E+01 -.421E+01
   -.330E+03 0.313E+02 -.258E+03   0.319E+03 -.314E+02 0.255E+03   0.107E+02 0.508E-01 0.286E+01
   0.255E+03 -.206E+02 0.288E+03   -.264E+03 0.206E+02 -.290E+03   0.942E+01 0.669E-01 0.228E+01
   0.211E+03 -.951E+02 0.352E+03   -.220E+03 0.957E+02 -.353E+03   0.869E+01 -.596E+00 0.136E+01
   0.326E+03 0.239E+03 0.382E+03   -.321E+03 -.228E+03 -.377E+03   -.521E+01 -.102E+02 -.497E+01
   0.494E+02 0.248E+03 0.316E+03   -.451E+02 -.239E+03 -.316E+03   -.426E+01 -.945E+01 -.827E+00
   -.131E+03 -.199E+03 -.180E+03   0.124E+03 0.208E+03 0.182E+03   0.605E+01 -.851E+01 -.153E+01
   0.292E+03 0.639E+02 -.263E+03   -.288E+03 -.642E+02 0.265E+03   -.435E+01 0.315E+00 -.257E+01
   -.280E+02 -.388E+03 0.275E+03   0.315E+02 0.384E+03 -.278E+03   -.346E+01 0.385E+01 0.311E+01
   0.272E+03 0.390E+02 -.144E+03   -.270E+03 -.450E+02 0.147E+03   -.115E+01 0.602E+01 -.231E+01
   0.807E+02 -.200E+03 0.158E+03   -.919E+02 0.201E+03 -.161E+03   0.112E+02 -.114E+01 0.395E+01
   -.173E+03 -.240E+03 0.247E+03   0.183E+03 0.236E+03 -.253E+03   -.949E+01 0.428E+01 0.659E+01
   0.151E+03 -.123E+03 0.264E+03   -.161E+03 0.128E+03 -.270E+03   0.956E+01 -.435E+01 0.510E+01
   0.182E+03 -.307E+02 0.306E+03   -.182E+03 0.350E+02 -.309E+03   0.185E+00 -.426E+01 0.277E+01
   0.178E+03 -.781E+02 -.129E+03   -.181E+03 0.731E+02 0.132E+03   0.375E+01 0.513E+01 -.389E+01
   -.133E+03 0.213E+03 -.170E+03   0.132E+03 -.209E+03 0.170E+03   0.109E+01 -.366E+01 0.208E-02
   0.143E+02 -.217E+03 -.282E+03   -.121E+02 0.227E+03 0.288E+03   -.221E+01 -.978E+01 -.588E+01
   0.855E+02 0.161E+03 0.139E+03   -.841E+02 -.162E+03 -.139E+03   -.136E+01 0.772E+00 0.437E+00
   -.178E+03 0.676E+02 0.623E+02   0.177E+03 -.631E+02 -.631E+02   0.105E+01 -.461E+01 0.827E+00
   -.771E+02 -.246E+03 -.165E+03   0.784E+02 0.256E+03 0.170E+03   -.133E+01 -.109E+02 -.520E+01
   0.104E+02 0.127E+03 0.102E+03   -.113E+02 -.121E+03 -.983E+02   0.914E+00 -.661E+01 -.365E+01
   -.104E+03 0.310E+01 -.914E+02   0.102E+03 0.323E+00 0.881E+02   0.185E+01 -.361E+01 0.347E+01
   -.189E+02 -.606E+02 0.554E+02   0.174E+02 0.622E+02 -.541E+02   0.158E+01 -.169E+01 -.133E+01
   0.629E-01 0.138E+03 0.103E+03   -.315E+01 -.136E+03 -.102E+03   0.325E+01 -.126E+01 -.124E+01
   -.413E+02 0.624E+02 0.664E+02   0.428E+02 -.571E+02 -.640E+02   -.161E+01 -.556E+01 -.249E+01
   -.651E+02 -.171E+02 -.142E+03   0.601E+02 0.199E+02 0.139E+03   0.526E+01 -.292E+01 0.304E+01
   -.132E+03 0.591E+02 -.801E+02   0.127E+03 -.553E+02 0.762E+02   0.543E+01 -.408E+01 0.411E+01
   0.101E+03 0.173E+01 0.842E+02   -.101E+03 -.216E+01 -.837E+02   -.888E-01 0.411E+00 -.510E+00
   -.144E+03 -.277E+02 0.700E+02   0.144E+03 0.245E+02 -.675E+02   0.372E-01 0.335E+01 -.260E+01
   0.105E+03 0.973E+02 -.108E+03   -.105E+03 -.993E+02 0.106E+03   0.533E+00 0.211E+01 0.230E+01
   0.504E+02 -.649E+02 -.102E+03   -.510E+02 0.656E+02 0.102E+03   0.686E+00 -.746E+00 0.975E-01
   0.360E+02 0.790E+02 -.715E+02   -.324E+02 -.782E+02 0.702E+02   -.382E+01 -.827E+00 0.135E+01
   -.144E+03 -.643E+02 0.110E+03   0.145E+03 0.585E+02 -.107E+03   -.690E-01 0.604E+01 -.287E+01
   0.143E+03 0.154E+03 0.318E+02   -.141E+03 -.156E+03 -.339E+02   -.242E+01 0.275E+01 0.227E+01
   -.119E+03 0.116E+03 -.305E+03   0.135E+03 -.991E+02 0.332E+03   -.164E+02 -.174E+02 -.263E+02
   0.852E+01 0.204E+03 -.388E+03   0.487E+00 -.200E+03 0.419E+03   -.906E+01 -.425E+01 -.308E+02
   0.144E+03 -.214E+03 -.344E+03   -.153E+03 0.228E+03 0.356E+03   0.936E+01 -.149E+02 -.120E+02
   -.124E+03 0.106E+02 0.325E+03   0.121E+03 0.164E+02 -.350E+03   0.357E+01 -.271E+02 0.242E+02
   0.246E+03 -.244E+03 0.362E+03   -.254E+03 0.263E+03 -.375E+03   0.847E+01 -.191E+02 0.125E+02
   0.658E+02 -.220E+03 -.281E+03   -.783E+02 0.237E+03 0.293E+03   0.125E+02 -.170E+02 -.120E+02
   -.167E+03 -.361E+02 0.277E+03   0.164E+03 0.623E+02 -.301E+03   0.381E+01 -.263E+02 0.236E+02
   -.894E+02 -.192E+03 -.210E+03   0.658E+02 0.208E+03 0.224E+03   0.237E+02 -.158E+02 -.139E+02
   0.138E+03 -.135E+03 0.167E+03   -.163E+03 0.126E+03 -.175E+03   0.251E+02 0.921E+01 0.832E+01
   0.125E+03 -.192E+03 0.344E+03   -.132E+03 0.211E+03 -.358E+03   0.721E+01 -.186E+02 0.137E+02
   0.257E+02 0.185E+03 -.283E+02   -.151E+02 -.176E+03 0.518E+02   -.106E+02 -.918E+01 -.236E+02
   -.134E+03 0.381E+02 0.326E+03   0.134E+03 -.165E+02 -.351E+03   -.509E+00 -.218E+02 0.251E+02
   0.655E+02 0.944E+02 -.339E+03   -.857E+02 -.794E+02 0.364E+03   0.203E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.338E+03   0.137E+03 -.110E+03 -.368E+03   0.126E+02 0.195E+01 0.298E+02
   -.265E+01 0.112E+03 -.293E+03   -.169E+02 -.948E+02 0.320E+03   0.197E+02 -.168E+02 -.267E+02
   0.977E+02 0.177E+03 0.304E+03   -.779E+02 -.183E+03 -.331E+03   -.199E+02 0.520E+01 0.268E+02
   0.174E+03 0.429E+02 -.293E+03   -.173E+03 -.645E+02 0.314E+03   -.125E+01 0.216E+02 -.214E+02
   -.188E+03 0.652E+02 0.361E+03   0.174E+03 -.677E+02 -.391E+03   0.133E+02 0.256E+01 0.305E+02
   -.213E+03 -.404E+03 0.761E+02   0.223E+03 0.424E+03 -.811E+02   -.977E+01 -.201E+02 0.505E+01
   0.590E+02 -.371E+03 0.267E+02   -.452E+02 0.389E+03 -.492E+02   -.138E+02 -.181E+02 0.225E+02
   0.363E+03 0.403E+02 -.999E+02   -.391E+03 -.212E+02 0.102E+03   0.282E+02 -.192E+02 -.166E+01
   -.183E+03 0.295E+03 0.242E+02   0.202E+03 -.328E+03 -.268E+02   -.195E+02 0.333E+02 0.256E+01
   -.826E+02 -.542E+03 0.134E+03   0.835E+02 0.566E+03 -.139E+03   -.952E+00 -.250E+02 0.492E+01
   0.466E+03 -.125E+03 -.677E+02   -.489E+03 0.137E+03 0.745E+02   0.234E+02 -.124E+02 -.695E+01
   -.185E+03 0.175E+03 -.634E+02   0.205E+03 -.208E+03 0.608E+02   -.198E+02 0.328E+02 0.269E+01
   0.441E+03 -.164E+03 -.499E+01   -.464E+03 0.175E+03 0.891E+01   0.234E+02 -.113E+02 -.389E+01
   -.189E+03 0.345E+03 -.282E+02   0.189E+03 -.380E+03 0.217E+02   0.391E+00 0.351E+02 0.659E+01
   0.190E+03 -.403E+03 0.343E+02   -.200E+03 0.422E+03 -.352E+02   0.989E+01 -.193E+02 0.822E+00
   -.386E+03 0.846E+02 -.235E+03   0.411E+03 -.900E+02 0.246E+03   -.252E+02 0.543E+01 -.111E+02
   0.270E+03 -.241E+03 0.145E+02   -.269E+03 0.272E+03 -.461E+01   -.173E+01 -.315E+02 -.100E+02
   0.201E+03 -.397E+03 -.417E+02   -.213E+03 0.417E+03 0.426E+02   0.117E+02 -.197E+02 -.938E+00
   -.323E+03 -.927E+02 -.805E+02   0.355E+03 0.101E+03 0.994E+02   -.320E+02 -.799E+01 -.190E+02
   -.413E+03 0.731E+02 -.188E+03   0.442E+03 -.594E+02 0.198E+03   -.292E+02 -.137E+02 -.941E+01
   0.227E+03 0.402E+03 0.264E+03   -.255E+03 -.418E+03 -.272E+03   0.282E+02 0.166E+02 0.869E+01
   0.185E+03 0.286E+03 0.896E+02   -.217E+03 -.297E+03 -.937E+02   0.326E+02 0.112E+02 0.414E+01
   0.820E+02 0.383E+03 0.159E+03   -.107E+03 -.404E+03 -.164E+03   0.252E+02 0.212E+02 0.502E+01
   -.478E+02 -.858E+02 -.360E+03   0.260E+02 0.894E+02 0.387E+03   0.219E+02 -.361E+01 -.269E+02
   -.101E+03 -.118E+03 -.513E+03   0.112E+03 0.122E+03 0.539E+03   -.112E+02 -.399E+01 -.263E+02
   0.208E+03 0.660E+02 -.356E+03   -.208E+03 -.895E+02 0.383E+03   -.203E+00 0.235E+02 -.268E+02
   0.199E+03 0.269E+03 0.328E+03   -.187E+03 -.287E+03 -.350E+03   -.123E+02 0.188E+02 0.219E+02
   -.153E+03 -.163E+03 0.330E+03   0.174E+03 0.151E+03 -.357E+03   -.205E+02 0.118E+02 0.268E+02
   0.246E+03 0.171E+03 -.228E+03   -.246E+03 -.196E+03 0.255E+03   0.365E+00 0.250E+02 -.275E+02
   0.380E+02 0.113E+03 0.252E+03   -.163E+02 -.124E+03 -.271E+03   -.218E+02 0.104E+02 0.192E+02
   0.123E+03 0.745E+01 -.320E+03   -.121E+03 -.290E+02 0.346E+03   -.216E+01 0.217E+02 -.265E+02
   -.112E+03 0.206E+02 0.274E+03   0.108E+03 0.294E+01 -.297E+03   0.483E+01 -.236E+02 0.234E+02
   -.149E+03 -.138E+03 0.350E+03   0.170E+03 0.124E+03 -.378E+03   -.210E+02 0.142E+02 0.284E+02
   -.213E+03 -.157E+03 -.370E+03   0.223E+03 0.156E+03 0.394E+03   -.956E+01 0.127E+01 -.244E+02
   0.155E+03 0.272E+03 0.316E+03   -.144E+03 -.290E+03 -.336E+03   -.111E+02 0.175E+02 0.201E+02
   0.128E+03 0.636E+02 0.510E+03   -.132E+03 -.728E+02 -.535E+03   0.411E+01 0.924E+01 0.258E+02
   -.161E+03 -.998E+02 -.398E+03   0.166E+03 0.806E+02 0.419E+03   -.504E+01 0.192E+02 -.214E+02
   0.138E+03 0.432E+02 0.510E+03   -.143E+03 -.502E+02 -.536E+03   0.548E+01 0.698E+01 0.265E+02
   0.475E+02 -.876E+02 0.350E+03   -.613E+02 0.724E+02 -.377E+03   0.139E+02 0.152E+02 0.274E+02
   -.102E+03 0.128E+03 -.257E+03   0.121E+03 -.112E+03 0.273E+03   -.197E+02 -.153E+02 -.159E+02
   -.333E+03 -.481E+01 -.303E+03   0.344E+03 -.143E+02 0.326E+03   -.104E+02 0.192E+02 -.228E+02
   0.322E+02 -.375E+02 0.563E+02   -.275E+02 0.285E+02 -.331E+02   -.477E+01 0.908E+01 -.233E+02
   0.248E+02 -.425E+01 -.307E+00   -.190E+02 -.482E+01 -.263E+01   -.586E+01 0.909E+01 0.295E+01
   0.185E+03 0.229E+03 0.398E+02   -.195E+03 -.237E+03 -.128E+02   0.103E+02 0.860E+01 -.271E+02
   -.200E+03 -.180E+03 -.745E+02   0.210E+03 0.186E+03 0.484E+02   -.104E+02 -.678E+01 0.262E+02
   0.172E+03 0.211E+03 0.104E+03   -.180E+03 -.215E+03 -.792E+02   0.818E+01 0.388E+01 -.253E+02
   0.139E+03 0.157E+03 0.493E+02   -.151E+03 -.166E+03 -.255E+02   0.121E+02 0.889E+01 -.239E+02
   -.256E+03 -.246E+02 0.412E+02   0.276E+03 0.276E+02 -.213E+02   -.209E+02 -.301E+01 -.199E+02
   -.256E+03 -.514E+02 -.262E+02   0.263E+03 0.557E+02 -.246E+01   -.704E+01 -.427E+01 0.287E+02
   0.275E+00 -.326E+02 0.736E+02   0.498E+01 0.215E+02 -.733E+02   -.528E+01 0.111E+02 -.350E+00
   0.136E+03 0.501E+02 -.699E+02   -.129E+03 -.513E+02 0.437E+02   -.769E+01 0.128E+01 0.264E+02
   -.141E+02 0.300E+03 -.165E+02   0.235E+02 -.315E+03 0.187E+02   -.943E+01 0.149E+02 -.219E+01
   0.207E+03 0.664E+02 0.189E+02   -.205E+03 -.667E+02 -.450E+02   -.248E+01 0.283E+00 0.262E+02
   0.101E+03 0.621E+01 -.539E+02   -.986E+02 -.703E+01 0.290E+02   -.281E+01 0.819E+00 0.250E+02
   -.149E+03 0.255E+03 -.666E+02   0.157E+03 -.278E+03 0.453E+02   -.861E+01 0.230E+02 0.214E+02
   -.223E+03 0.298E+03 0.169E+02   0.234E+03 -.314E+03 -.173E+02   -.111E+02 0.163E+02 0.415E+00
   -.123E+03 -.128E+03 0.279E+02   0.121E+03 0.124E+03 -.978E+00   0.140E+01 0.423E+01 -.270E+02
   -.472E+02 -.100E+03 -.106E+03   0.467E+02 0.101E+03 0.836E+02   0.520E+00 -.119E+01 0.226E+02
   -.138E+03 -.128E+03 0.907E+02   0.136E+03 0.124E+03 -.624E+02   0.177E+01 0.445E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.699E+01 0.185E+02 0.392E+01   -.369E-12 0.995E-12 0.746E-12   0.707E+01 -.186E+02 -.397E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99116      5.31721      8.79089         0.029925      0.005926      0.017067
     -1.50735     10.49603     10.44338         0.001554      0.002402      0.001450
      5.38979      6.66350      6.00219        -0.007037     -0.026610      0.010529
      1.73161      5.45158     10.37540        -0.006775     -0.021562      0.010506
      8.54847      1.56096      6.10508         0.009747     -0.043340      0.006766
     -1.42373     10.71994      7.28219         0.015056      0.026333     -0.029200
      5.38827      6.60932      2.83303        -0.000595      0.008867     -0.006465
      1.49403      5.47494      7.24284        -0.006249      0.009163     -0.023091
      8.51520      1.42376      2.99139         0.064476      0.026153     -0.060666
     -1.44349      2.69142      1.58057         0.000929     -0.035286      0.021528
     -1.41128      5.42071     10.49959        -0.098355     -0.040720      0.015903
      3.00757      8.22252      7.14169        -0.008306      0.016491      0.008365
      5.41598      1.53831      6.22483         0.003125      0.023307     -0.049067
     10.87919      0.18328     11.74597        -0.003725      0.036330      0.053611
     10.03179      4.17316      2.79640         0.006422      0.022892     -0.034471
     -2.94752      8.12181      7.12472         0.002174     -0.061831     -0.004801
      4.05644      3.92556      2.74330        -0.001198     -0.012600      0.012826
      5.27816      9.40736      1.65947        -0.033347      0.061264     -0.016280
     -3.69680     11.92991      1.52489         0.004253     -0.045659      0.009543
      1.48675     10.80809     10.62051        -0.004809     -0.010136      0.004421
      8.50808      9.31059     11.80390         0.026070      0.029897     -0.003376
      1.73013      2.76071     11.70191        -0.003366     -0.038686     -0.010072
      8.42992      6.72338      6.21031        -0.033381     -0.007649     -0.002064
     -1.52031      5.35219      7.27563         0.022876      0.010512      0.011146
      8.45763      9.32525      1.62685        -0.020373     -0.026336     -0.000806
     -3.78669     12.01664     11.64922        -0.000535     -0.018471      0.043514
      5.48498      1.21135      2.99306         0.005786     -0.013935     -0.024785
      5.38635      9.43590     11.73081        -0.024480     -0.018180      0.039676
      3.13568      8.17791     10.36889         0.003245      0.033412     -0.033545
     10.10781      4.13166      6.05981        -0.007038     -0.024270      0.032383
     -1.28953      2.63571     11.64033        -0.004777     -0.042914      0.023927
      1.57159     10.89470      7.35688        -0.001801     -0.019559      0.003334
     -3.04706      7.95655     10.36781         0.020726      0.004976     -0.010911
      1.58234      2.52994      1.66407         0.008999      0.018006     -0.023635
     10.85786      0.12170      1.72841        -0.017390     -0.019035     -0.053118
      8.38086      6.71608      2.94520         0.038548      0.008016     -0.046951
      3.79093      4.08475      5.98181        -0.006179      0.015868      0.022619
     11.66743      1.25975      2.31811         0.010737     -0.001001      0.012263
     -2.24711      9.13470     11.01893        -0.020874      0.043335      0.010029
      0.22694      5.83848     10.73788         0.006876      0.046056      0.041183
     -1.97857      6.65470      6.69578         0.050446     -0.041865     -0.070400
      1.81169      6.97950      6.86896         0.034259     -0.047250     -0.049102
      7.07623      2.01020      6.46486         0.007113     -0.005776      0.013235
      4.90035     10.75886     11.20467         0.022694      0.009207     -0.053776
      7.01892      9.68426      1.92890        -0.014785      0.000763      0.005611
     -4.84777     10.92168     11.50023         0.006830      0.007990      0.002537
      8.86080      2.90163      2.56592        -0.016905      0.016136     -0.016166
      4.60009      5.26920      6.58547        -0.022084      0.038842      0.036452
      5.03981      2.52383      2.35694        -0.007176     -0.029560      0.000876
      2.26134      9.22408     11.00590         0.020468     -0.002367     -0.011416
      0.16418     10.81928      6.73118        -0.022191      0.007887     -0.013689
      9.24700      5.18650      6.69331         0.022091     -0.086063      0.005464
      0.11980      2.57927     11.03513        -0.035483      0.041797      0.002366
      2.17747      1.17962      2.09639        -0.002730     -0.021516      0.008978
      6.99119      6.66082      2.29848        -0.032483      0.009404      0.003997
     11.54255      4.06930      2.08352        -0.006142      0.001849      0.004639
     -2.58033     11.70520     10.73558        -0.002033      0.002531     -0.002102
     -1.93991      3.97957     11.29914         0.052874     -0.015146     -0.004337
     -2.31921      4.16284      6.57909        -0.023745      0.009615     -0.014224
      4.46810      7.91159      6.31890        -0.038002     -0.075064      0.019301
      4.87347      0.15185      7.05582         0.029965      0.070413     -0.031497
      4.58939      8.26337     11.00978         0.029055      0.002649      0.012989
      4.75605      8.01174      2.46373        -0.016003     -0.056560      0.035334
      4.74379      0.02678      2.38134        -0.036012      0.042778      0.010114
     -4.52750      7.98421      6.59219        -0.088338      0.018601     -0.027904
      2.37525      4.24900     11.17643         0.003011     -0.038726     -0.027199
      2.43154      3.66234      2.22338        -0.003671      0.058487     -0.032350
      9.29692      0.09608     11.21743        -0.019300     -0.003677     -0.013948
      8.94710      8.16521      2.58938        -0.032429     -0.034958      0.016151
      9.07564      0.28941      7.00733         0.024065      0.008528     -0.042815
      2.30452      4.34901      6.33831        -0.002270      0.029692      0.007158
     -4.51537      8.15701     10.72658        -0.003869      0.022486      0.051349
      9.36822      0.27854      2.17632         0.017287      0.034553      0.017097
      0.18176      2.65073      2.22491        -0.048669     -0.004116      0.019729
     -0.14103     10.70569     11.18320         0.021280      0.014747      0.019177
     -2.53031      6.67464     10.98642         0.009018     -0.023529      0.020081
     -0.06405      5.05311      6.85969         0.048242      0.024474      0.027435
      2.43789      9.83361      6.71285        -0.016328      0.016367      0.026283
      4.26620      2.81413      6.64043        -0.027426      0.028536      0.012555
      6.83307      9.18232     11.36443         0.006417     -0.007209      0.015238
      4.41974     10.78914      2.26332        -0.018991      0.048528      0.003011
      2.61022      1.33985     11.18224         0.001525     -0.003283     -0.013325
      9.28319      5.70660      2.30051         0.013197      0.035809      0.026548
      6.79665      6.63830      6.71948        -0.010561      0.008319      0.014036
      6.97612      0.99202      2.63390         0.019862     -0.000355      0.002182
     -2.09241      9.49192      6.55213         0.025420      0.007637     -0.040098
      2.67562      6.77401     10.74869         0.013242      0.007792     -0.032804
      4.72666      5.35853      2.12358         0.006021      0.000761      0.026713
     11.77095      1.55018     11.13615         0.002199     -0.005197     -0.011883
     -4.49357     10.41580      1.85493        -0.000669     -0.037568      0.024292
      9.66007      2.72098      6.49976        -0.021336      0.027266      0.023692
     -1.19260      2.46219     13.14562         0.012918      0.016888      0.010249
     -1.33613     10.39768      8.86576         0.008353     -0.015149      0.009269
     -1.70115      5.19301      8.75663         0.035310     -0.036866     -0.006109
      3.30243      8.33637      8.88391        -0.029986     -0.011344     -0.008564
      5.29724      1.24435      4.49101         0.007640     -0.011751     -0.013738
      5.14206      9.26846     13.21349         0.057622      0.006106      0.003686
      3.63404      0.05999     13.10129        -0.030503      0.009086      0.016417
     10.22054      4.23962      4.57539         0.020350      0.023638     -0.000868
      5.50707      6.38448      4.42141        -0.012571      0.015748     -0.017536
     -2.83760      7.98506      8.88144         0.017319      0.012468      0.023628
      1.80463      5.15429      8.77514         0.022084     -0.031690      0.005542
      3.93549      4.03176      4.49189        -0.000552     -0.015756     -0.013685
     10.90865      0.10723      0.21985        -0.010923      0.003849     -0.064604
      8.61787      8.81407      0.20524        -0.004853     -0.007145     -0.006264
      8.76402      1.15211      4.56611        -0.019460      0.024635      0.055403
      1.50661     10.76811      8.84803         0.007756     -0.022513      0.024701
      1.58403      2.60089      0.14711         0.020981     -0.010499      0.001845
      8.35306      6.61336      4.43291         0.010624      0.014207     -0.004243
 -----------------------------------------------------------------------------------
    total drift:                                0.082138     -0.042866     -0.048068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.11862182 eV

  energy  without entropy=    -1006.11862182  energy(sigma->0) =    -1006.11862182
 
 d Force = 0.2117404E-02[-0.430E-03, 0.466E-02]  d Energy = 0.3390421E-02-0.127E-02
 d Force = 0.3113266E+02[ 0.312E+02, 0.310E+02]  d Ewald  = 0.3545460E+02-0.432E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2600: real time      2.2664


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.05202      0.07685      0.15676
      0.07681      0.00276      0.00073
      0.15695     -0.00168     -0.63426
  FORCES: max atom, RMS     0.107632    0.045761
  FORCE total and by dimension    0.477763    0.098355
  Stress total and by dimension    0.682659    0.634265


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0180: real time      0.0182
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      43138.77 KBytes
  max/ min on nodes  :       1525.91        915.78

    ORTHCH:  cpu time      0.1756: real time      0.1760
    POTLOK:  cpu time      2.3140: real time      2.3204
    EDDIAG:  cpu time      0.4995: real time      0.5010
     LOOP+:  cpu time    557.4985: real time    559.1039


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    TRIAL :  cpu time      2.4524: real time      2.4594
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4598: real time      2.4668

 eigenvalue-minimisations  :  2630
 total energy-change (2. order) :-0.2230746E-03  (-0.1600139E-01)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1947997 magnetization       0.0169477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61774.62054964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38481996
  PAW double counting   =     84688.86898969   -92122.27930071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.45808018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11884499 eV

  energy without entropy =    -1006.11884499  energy(sigma->0) =    -1006.11884499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    TRIAL :  cpu time      3.4186: real time      3.4285
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4200: real time      3.4299

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1606363E-02  (-0.1606364E-02)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1947997 magnetization       0.0169477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61774.62054964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38481996
  PAW double counting   =     84688.86898969   -92122.27930071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.45968655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12045135 eV

  energy without entropy =    -1006.12045135  energy(sigma->0) =    -1006.12045135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    TRIAL :  cpu time      3.2674: real time      3.2767
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2689: real time      3.2783

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.4320979E-04  (-0.4320893E-04)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1947997 magnetization       0.0169477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61774.62054964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38481996
  PAW double counting   =     84688.86898969   -92122.27930071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.45972976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12049456 eV

  energy without entropy =    -1006.12049456  energy(sigma->0) =    -1006.12049456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.3437: real time      3.3532
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3449: real time      3.3546

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.4180387E-05  (-0.4180526E-05)
 number of electron     770.9999932 magnetization      -1.0000000
 augmentation part      164.1947997 magnetization       0.0169477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61774.62054964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38481996
  PAW double counting   =     84688.86898969   -92122.27930071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.45973394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12049874 eV

  energy without entropy =    -1006.12049874  energy(sigma->0) =    -1006.12049874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1001: real time      3.1091
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1360: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      3.2375: real time      3.2471

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.7036142E-06  (-0.7030428E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1922436 magnetization       0.0168498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61774.62054964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38481996
  PAW double counting   =     84688.86898969   -92122.27930071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21595.45973464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12049945 eV

  energy without entropy =    -1006.12049945  energy(sigma->0) =    -1006.12049945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4176: real time      0.4186
    SETDIJ:  cpu time      1.7641: real time      1.7691
    TRIAL :  cpu time      1.7229: real time      1.7279
    CORREC:  cpu time      3.0766: real time      3.0865
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1208: real time      7.1421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3623606E-03  (-0.2670128E-04)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1936082 magnetization       0.0168186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61770.81277040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16180691
  PAW double counting   =     84696.62409226   -92130.04888768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21599.02965406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12013709 eV

  energy without entropy =    -1006.12013709  energy(sigma->0) =    -1006.12013709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4195
    SETDIJ:  cpu time      1.8499: real time      1.8549
    TRIAL :  cpu time      1.8529: real time      1.8585
    CORREC:  cpu time      2.7125: real time      2.7199
    CHARGE:  cpu time      0.1375: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.9723: real time      6.9922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2574683E-04  ( 0.2021042E-04)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1939588 magnetization       0.0168131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.12127154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17596373
  PAW double counting   =     84696.75428907   -92130.29347606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.62094393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12016283 eV

  energy without entropy =    -1006.12016283  energy(sigma->0) =    -1006.12016283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4197
    SETDIJ:  cpu time      1.8787: real time      1.8838
    TRIAL :  cpu time      1.7562: real time      1.7616
    CORREC:  cpu time      2.7400: real time      2.7474
    CHARGE:  cpu time      0.1640: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      6.9586: real time      6.9785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1836756E-04  ( 0.1832047E-04)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1938465 magnetization       0.0168214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.25779377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18468996
  PAW double counting   =     84696.54255279   -92130.08360953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.49129654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12018120 eV

  energy without entropy =    -1006.12018120  energy(sigma->0) =    -1006.12018120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4952: real time      0.4965
    SETDIJ:  cpu time      1.8736: real time      1.8786
    TRIAL :  cpu time      1.7887: real time      1.7941
    CORREC:  cpu time      2.6584: real time      2.6657
    CHARGE:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.9539: real time      6.9737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1634401E-04  ( 0.9865751E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1942033 magnetization       0.0168205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.27559819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18785997
  PAW double counting   =     84696.29306287   -92129.79556897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.51522911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12019755 eV

  energy without entropy =    -1006.12019755  energy(sigma->0) =    -1006.12019755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4185
    SETDIJ:  cpu time      1.8641: real time      1.8691
    TRIAL :  cpu time      1.7150: real time      1.7203
    CORREC:  cpu time      2.6473: real time      2.6545
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7822: real time      6.8014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208228E-04  ( 0.6398231E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1944085 magnetization       0.0168227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.37335666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19389896
  PAW double counting   =     84696.16622255   -92129.67639295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.41585742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12020963 eV

  energy without entropy =    -1006.12020963  energy(sigma->0) =    -1006.12020963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8711: real time      1.8764
    TRIAL :  cpu time      1.7140: real time      1.7189
    CORREC:  cpu time      2.6786: real time      2.6860
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      6.8389: real time      6.8585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068215E-04  ( 0.7511542E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1946292 magnetization       0.0168244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.43677588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19837955
  PAW double counting   =     84696.02389448   -92129.52863815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.36235620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12022031 eV

  energy without entropy =    -1006.12022031  energy(sigma->0) =    -1006.12022031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4943: real time      0.4954
    SETDIJ:  cpu time      1.8679: real time      1.8724
    TRIAL :  cpu time      1.8105: real time      1.8151
    CORREC:  cpu time      2.8602: real time      2.8682
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.1804: real time      7.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8741597E-05  ( 0.8032120E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1948306 magnetization       0.0168262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.49940719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20264006
  PAW double counting   =     84695.90192109   -92129.40443125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.30622764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12022905 eV

  energy without entropy =    -1006.12022905  energy(sigma->0) =    -1006.12022905


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4842: real time      0.4857
    SETDIJ:  cpu time      1.8776: real time      1.8828
    TRIAL :  cpu time      1.9025: real time      1.9081
    CORREC:  cpu time      2.7423: real time      2.7497
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1446: real time      7.1652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7434006E-05  ( 0.7930398E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1950162 magnetization       0.0168277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.55578269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20649246
  PAW double counting   =     84695.79090027   -92129.29108602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.25603640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12023649 eV

  energy without entropy =    -1006.12023649  energy(sigma->0) =    -1006.12023649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4207
    SETDIJ:  cpu time      1.8693: real time      1.8744
    TRIAL :  cpu time      1.7137: real time      1.7191
    CORREC:  cpu time      2.6572: real time      2.6646
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7976: real time      6.8189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6469229E-05  ( 0.6462522E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1951860 magnetization       0.0168293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.60734749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21001206
  PAW double counting   =     84695.69034384   -92129.18844559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.21008167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12024296 eV

  energy without entropy =    -1006.12024296  energy(sigma->0) =    -1006.12024296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4197
    SETDIJ:  cpu time      1.8695: real time      1.8747
    TRIAL :  cpu time      1.7080: real time      1.7129
    CORREC:  cpu time      2.6585: real time      2.6660
    CHARGE:  cpu time      0.1573: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      6.8129: real time      6.8325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5842114E-05  ( 0.4347480E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1953406 magnetization       0.0168308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.65460160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21323695
  PAW double counting   =     84695.59860132   -92129.09476703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.16799432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12024880 eV

  energy without entropy =    -1006.12024880  energy(sigma->0) =    -1006.12024880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4529
    SETDIJ:  cpu time      1.8781: real time      1.8833
    TRIAL :  cpu time      1.7885: real time      1.7936
    CORREC:  cpu time      2.8063: real time      2.8142
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.0734: real time      7.0938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5509719E-05  ( 0.3082347E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1954812 magnetization       0.0168324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.69805161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21620158
  PAW double counting   =     84695.51460708   -92129.00895339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.12933385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12025431 eV

  energy without entropy =    -1006.12025431  energy(sigma->0) =    -1006.12025431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4241
    SETDIJ:  cpu time      1.8593: real time      1.8646
    TRIAL :  cpu time      1.9914: real time      1.9973
    CORREC:  cpu time      2.8031: real time      2.8106
    CHARGE:  cpu time      0.1380: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2157: real time      7.2368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5237700E-05  ( 0.2470115E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1956089 magnetization       0.0168340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.73816854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21893821
  PAW double counting   =     84695.43731465   -92128.92992687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.09369289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12025954 eV

  energy without entropy =    -1006.12025954  energy(sigma->0) =    -1006.12025954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4218
    SETDIJ:  cpu time      1.8639: real time      1.8688
    TRIAL :  cpu time      1.7190: real time      1.7243
    CORREC:  cpu time      2.6446: real time      2.6518
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      6.7881: real time      6.8074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4902351E-05  ( 0.2154953E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1957244 magnetization       0.0168355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.77536148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22147517
  PAW double counting   =     84695.36576980   -92128.85670749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.06071634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12026445 eV

  energy without entropy =    -1006.12026445  energy(sigma->0) =    -1006.12026445


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4162: real time      0.4175
    SETDIJ:  cpu time      1.8541: real time      1.8592
    TRIAL :  cpu time      1.7181: real time      1.7230
    CORREC:  cpu time      2.6506: real time      2.6581
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7773: real time      6.7967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4523827E-05  ( 0.1977955E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1958287 magnetization       0.0168370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.80996966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22383569
  PAW double counting   =     84695.29924456   -92128.78854427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.03011118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12026897 eV

  energy without entropy =    -1006.12026897  energy(sigma->0) =    -1006.12026897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4189
    SETDIJ:  cpu time      1.8552: real time      1.8602
    TRIAL :  cpu time      1.7824: real time      1.7878
    CORREC:  cpu time      2.7741: real time      2.7819
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.9673: real time      6.9874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140384E-05  ( 0.1881838E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1959225 magnetization       0.0168386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.84227216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22603858
  PAW double counting   =     84695.23725156   -92128.72493548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.00163150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12027311 eV

  energy without entropy =    -1006.12027311  energy(sigma->0) =    -1006.12027311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4690: real time      0.4704
    SETDIJ:  cpu time      1.9960: real time      2.0014
    TRIAL :  cpu time      1.7856: real time      1.7908
    CORREC:  cpu time      2.7291: real time      2.7368
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.1334: real time      7.1535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3776033E-05  ( 0.1843874E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1960069 magnetization       0.0168402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.87253113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22810170
  PAW double counting   =     84695.17930890   -92128.66539267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.97503957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12027689 eV

  energy without entropy =    -1006.12027689  energy(sigma->0) =    -1006.12027689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4964: real time      0.4978
    SETDIJ:  cpu time      1.8875: real time      1.8927
    TRIAL :  cpu time      1.7215: real time      1.7264
    CORREC:  cpu time      2.6552: real time      2.6627
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.8992: real time      6.9188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437905E-05  ( 0.1862480E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1960826 magnetization       0.0168419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.90097625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23004071
  PAW double counting   =     84695.12498695   -92128.60947985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.95012778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12028033 eV

  energy without entropy =    -1006.12028033  energy(sigma->0) =    -1006.12028033


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4193
    SETDIJ:  cpu time      1.8661: real time      1.8714
    TRIAL :  cpu time      1.7208: real time      1.7258
    CORREC:  cpu time      2.6999: real time      2.7074
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.8431: real time      6.8629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3126013E-05  ( 0.1951423E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1961502 magnetization       0.0168437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.92780985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23186957
  PAW double counting   =     84695.07387022   -92128.55677524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.92671404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12028345 eV

  energy without entropy =    -1006.12028345  energy(sigma->0) =    -1006.12028345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4183
    SETDIJ:  cpu time      1.8613: real time      1.8663
    TRIAL :  cpu time      1.7219: real time      1.7272
    CORREC:  cpu time      2.7593: real time      2.7668
    CHARGE:  cpu time      0.1600: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      6.9206: real time      6.9406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2837711E-05  ( 0.2128258E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1962104 magnetization       0.0168454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.95321305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23360082
  PAW double counting   =     84695.02555210   -92128.50687021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.90463184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12028629 eV

  energy without entropy =    -1006.12028629  energy(sigma->0) =    -1006.12028629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4522
    SETDIJ:  cpu time      1.8688: real time      1.8738
    TRIAL :  cpu time      1.8198: real time      1.8254
    CORREC:  cpu time      2.7422: real time      2.7498
    CHARGE:  cpu time      0.1461: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.0290: real time      7.0493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2572982E-05  ( 0.2398356E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1962636 magnetization       0.0168473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61771.97733953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23524507
  PAW double counting   =     84694.97970242   -92128.45942969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.88374301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12028886 eV

  energy without entropy =    -1006.12028886  energy(sigma->0) =    -1006.12028886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4614
    SETDIJ:  cpu time      1.8489: real time      1.8539
    TRIAL :  cpu time      1.9313: real time      1.9371
    CORREC:  cpu time      2.7659: real time      2.7737
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.1477: real time      7.1680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2336747E-05  ( 0.2797665E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1963103 magnetization       0.0168490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.00031334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23681075
  PAW double counting   =     84694.93610053   -92128.41422975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.86393527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12029120 eV

  energy without entropy =    -1006.12029120  energy(sigma->0) =    -1006.12029120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4213
    SETDIJ:  cpu time      1.8604: real time      1.8656
    TRIAL :  cpu time      1.7234: real time      1.7286
    CORREC:  cpu time      2.6709: real time      2.6785
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.8132: real time      6.8331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2128596E-05  ( 0.3356103E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1963508 magnetization       0.0168508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.02224204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23830519
  PAW double counting   =     84694.89454820   -92128.37106706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.84511351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12029333 eV

  energy without entropy =    -1006.12029333  energy(sigma->0) =    -1006.12029333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4199
    SETDIJ:  cpu time      1.8578: real time      1.8629
    TRIAL :  cpu time      1.7135: real time      1.7188
    CORREC:  cpu time      2.6761: real time      2.6834
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      6.8310: real time      6.8507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949520E-05  ( 0.4328457E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1963856 magnetization       0.0168525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.04322318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23973508
  PAW double counting   =     84694.85486627   -92128.32976154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.82718780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12029528 eV

  energy without entropy =    -1006.12029528  energy(sigma->0) =    -1006.12029528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4660
    SETDIJ:  cpu time      1.8534: real time      1.8586
    TRIAL :  cpu time      1.8579: real time      1.8638
    CORREC:  cpu time      2.9892: real time      2.9975
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3032: real time      7.3244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1789798E-05  ( 0.7434699E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1964150 magnetization       0.0168542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.06334520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24110653
  PAW double counting   =     84694.81687671   -92128.29013314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.81007785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12029707 eV

  energy without entropy =    -1006.12029707  energy(sigma->0) =    -1006.12029707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4288: real time      0.4303
    SETDIJ:  cpu time      1.8518: real time      1.8570
    TRIAL :  cpu time      1.8955: real time      1.9008
    CORREC:  cpu time      2.7327: real time      2.7405
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.0667: real time      7.0870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633540E-05  ( 0.4377057E-04)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1964394 magnetization       0.0168559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.08268641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24242499
  PAW double counting   =     84694.78041149   -92128.25201206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.79371261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12029870 eV

  energy without entropy =    -1006.12029870  energy(sigma->0) =    -1006.12029870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4615
    SETDIJ:  cpu time      1.8622: real time      1.8674
    TRIAL :  cpu time      1.7563: real time      1.7613
    CORREC:  cpu time     12.6153: real time     12.6517
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time     16.8534: real time     16.9023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490102E-05  (-0.2042553E-04)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1965675 magnetization       0.0168668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.10131475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24369521
  PAW double counting   =     84694.74532061   -92128.21524578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.77803138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12030019 eV

  energy without entropy =    -1006.12030019  energy(sigma->0) =    -1006.12030019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.8452: real time      1.8504
    TRIAL :  cpu time      1.7818: real time      1.7870
    CORREC:  cpu time     12.8922: real time     12.9293
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time     17.1299: real time     17.1794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7973154E-05  (-0.1015585E-04)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1965597 magnetization       0.0168829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.21815897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25166546
  PAW double counting   =     84694.52522286   -92127.98412836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.68018504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12030816 eV

  energy without entropy =    -1006.12030816  energy(sigma->0) =    -1006.12030816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4758
    SETDIJ:  cpu time      1.8535: real time      1.8586
    TRIAL :  cpu time      1.9104: real time      1.9162
    CORREC:  cpu time      3.1611: real time      3.1700
    CHARGE:  cpu time      0.1369: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5374: real time      7.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9040436E-05  (-0.1293644E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1964386 magnetization       0.0168863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.37717584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26257705
  PAW double counting   =     84694.21222758   -92127.65288211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.55033977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12031720 eV

  energy without entropy =    -1006.12031720  energy(sigma->0) =    -1006.12031720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4220
    SETDIJ:  cpu time      1.8612: real time      1.8664
    TRIAL :  cpu time      1.7348: real time      1.7402
    CORREC:  cpu time      3.1832: real time      3.1923
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.3570: real time      7.3784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525201E-05  (-0.9504636E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1963242 magnetization       0.0168890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.40911510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26480828
  PAW double counting   =     84694.13840105   -92127.57286128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.52682756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12031873 eV

  energy without entropy =    -1006.12031873  energy(sigma->0) =    -1006.12031873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4429
    SETDIJ:  cpu time      1.8471: real time      1.8523
    TRIAL :  cpu time      1.7801: real time      1.7852
    CORREC:  cpu time      3.2154: real time      3.2250
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.4341: real time      7.4558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9706273E-06  (-0.1020721E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1961868 magnetization       0.0168926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.43200260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26644583
  PAW double counting   =     84694.07841008   -92127.50752035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.51092856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12031970 eV

  energy without entropy =    -1006.12031970  energy(sigma->0) =    -1006.12031970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4859
    SETDIJ:  cpu time      1.8534: real time      1.8587
    TRIAL :  cpu time      1.8715: real time      1.8769
    CORREC:  cpu time      3.1405: real time      3.1494
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4881: real time      7.5097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131979E-05  (-0.6847307E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1960543 magnetization       0.0168923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.45896237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26831386
  PAW double counting   =     84694.01217982   -92127.43592627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.49120177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032083 eV

  energy without entropy =    -1006.12032083  energy(sigma->0) =    -1006.12032083


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4214
    SETDIJ:  cpu time      1.8780: real time      1.8833
    TRIAL :  cpu time      1.7028: real time      1.7077
    CORREC:  cpu time      3.1378: real time      3.1470
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2770: real time      7.2980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6387418E-06  (-0.3285094E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1960171 magnetization       0.0168941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.47244345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26940511
  PAW double counting   =     84693.95755968   -92127.37503092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.48508778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032147 eV

  energy without entropy =    -1006.12032147  energy(sigma->0) =    -1006.12032147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4215
    SETDIJ:  cpu time      1.8832: real time      1.8883
    TRIAL :  cpu time      1.7785: real time      1.7838
    CORREC:  cpu time      3.2002: real time      3.2092
    CHARGE:  cpu time      0.1465: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4299: real time      7.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6250048E-07  (-0.3528718E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1959501 magnetization       0.0168934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.48394458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27012864
  PAW double counting   =     84693.93534925   -92127.35248169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.47464904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032153 eV

  energy without entropy =    -1006.12032153  energy(sigma->0) =    -1006.12032153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4446
    SETDIJ:  cpu time      1.8557: real time      1.8606
    TRIAL :  cpu time      1.7902: real time      1.7953
    CORREC:  cpu time      3.1752: real time      3.1842
    CHARGE:  cpu time      0.1721: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.4374: real time      7.4588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7940980E-07  (-0.3867610E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1958964 magnetization       0.0168937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.49062963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27068826
  PAW double counting   =     84693.90274167   -92127.31682022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.47157758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032161 eV

  energy without entropy =    -1006.12032161  energy(sigma->0) =    -1006.12032161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4776
    SETDIJ:  cpu time      1.8720: real time      1.8771
    TRIAL :  cpu time      1.8996: real time      1.9052
    CORREC:  cpu time      3.1650: real time      3.1768
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5510: real time      7.5757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161970E-06  (-0.6788814E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1957880 magnetization       0.0168929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.50091906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27141676
  PAW double counting   =     84693.86881506   -92127.28126184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.46364853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032173 eV

  energy without entropy =    -1006.12032173  energy(sigma->0) =    -1006.12032173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8672: real time      1.8720
    TRIAL :  cpu time      1.7559: real time      1.7613
    CORREC:  cpu time      3.1655: real time      3.1744
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3530: real time      7.3744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7412600E-06  (-0.4374277E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1957586 magnetization       0.0168931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.51424053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27249697
  PAW double counting   =     84693.80195242   -92127.20983216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.45597506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032247 eV

  energy without entropy =    -1006.12032247  energy(sigma->0) =    -1006.12032247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4211
    SETDIJ:  cpu time      1.8520: real time      1.8571
    TRIAL :  cpu time      1.7124: real time      1.7176
    CORREC:  cpu time      3.2572: real time      3.2677
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.3936: real time      7.4161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3848400E-06  (-0.1553799E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1955238 magnetization       0.0168937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.52215825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27303005
  PAW double counting   =     84693.77703960   -92127.18446959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.44904055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032285 eV

  energy without entropy =    -1006.12032285  energy(sigma->0) =    -1006.12032285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4910
    SETDIJ:  cpu time      1.8656: real time      1.8708
    TRIAL :  cpu time      1.7768: real time      1.7823
    CORREC:  cpu time      3.2113: real time      3.2222
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.5111: real time      7.5345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376852E-05  (-0.8813178E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1954213 magnetization       0.0168914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.56348043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27609364
  PAW double counting   =     84693.59858267   -92126.99851376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.41828324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032523 eV

  energy without entropy =    -1006.12032523  energy(sigma->0) =    -1006.12032523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4761: real time      0.4775
    SETDIJ:  cpu time      1.8597: real time      1.8649
    TRIAL :  cpu time      1.8552: real time      1.8608
    CORREC:  cpu time      3.1456: real time      3.1547
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4758: real time      7.4975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9380456E-06  (-0.1035771E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1954188 magnetization       0.0168922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.56203792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27629451
  PAW double counting   =     84693.55014261   -92126.94394071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.42606054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032617 eV

  energy without entropy =    -1006.12032617  energy(sigma->0) =    -1006.12032617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4215
    SETDIJ:  cpu time      1.8840: real time      1.8892
    TRIAL :  cpu time      1.7509: real time      1.7561
    CORREC:  cpu time      2.6428: real time      2.6503
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8361: real time      6.8557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218505E-05  ( 0.1287414E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1953469 magnetization       0.0168922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.57220645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27685207
  PAW double counting   =     84693.53425482   -92126.92991735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.41458637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032739 eV

  energy without entropy =    -1006.12032739  energy(sigma->0) =    -1006.12032739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4177
    SETDIJ:  cpu time      1.8581: real time      1.8632
    TRIAL :  cpu time      1.7390: real time      1.7440
    CORREC:  cpu time      2.7056: real time      2.7131
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      6.8857: real time      6.9052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2438144E-05  ( 0.1198468E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1952801 magnetization       0.0168909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.58187467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27758093
  PAW double counting   =     84693.48128331   -92126.87464489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.40795039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12032983 eV

  energy without entropy =    -1006.12032983  energy(sigma->0) =    -1006.12032983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4280: real time      0.4292
    SETDIJ:  cpu time      1.8497: real time      1.8549
    TRIAL :  cpu time      1.8030: real time      1.8083
    CORREC:  cpu time      2.7193: real time      2.7269
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      6.9471: real time      6.9669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543769E-05  ( 0.1209907E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1951771 magnetization       0.0168902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.58447702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27791788
  PAW double counting   =     84693.44075863   -92126.83073085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.40907590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033137 eV

  energy without entropy =    -1006.12033137  energy(sigma->0) =    -1006.12033137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8498: real time      1.8549
    TRIAL :  cpu time      1.8432: real time      1.8486
    CORREC:  cpu time      3.2634: real time      3.2729
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5555: real time      7.5771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2554647E-05  (-0.6520093E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1951400 magnetization       0.0168923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.59600263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27884156
  PAW double counting   =     84693.36554321   -92126.75176688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.40222507
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033392 eV

  energy without entropy =    -1006.12033392  energy(sigma->0) =    -1006.12033392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4262
    SETDIJ:  cpu time      1.8493: real time      1.8545
    TRIAL :  cpu time      1.7093: real time      1.7142
    CORREC:  cpu time      3.1269: real time      3.1359
    CHARGE:  cpu time      0.1368: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2481: real time      7.2695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004708E-05  (-0.1109979E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1950839 magnetization       0.0168909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.61373327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27988070
  PAW double counting   =     84693.31889492   -92126.70673620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.38391698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033493 eV

  energy without entropy =    -1006.12033493  energy(sigma->0) =    -1006.12033493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8593: real time      1.8645
    TRIAL :  cpu time      1.7088: real time      1.7141
    CORREC:  cpu time      3.1668: real time      3.1758
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.3054: real time      7.3264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432898E-05  (-0.5778961E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1950676 magnetization       0.0168910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.61069702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27987094
  PAW double counting   =     84693.29327492   -92126.67724103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.39082007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033636 eV

  energy without entropy =    -1006.12033636  energy(sigma->0) =    -1006.12033636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8624: real time      1.8676
    TRIAL :  cpu time      1.8807: real time      1.8867
    CORREC:  cpu time      2.7590: real time      2.7666
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.0925: real time      7.1129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7764611E-06  ( 0.8906119E-07)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1950210 magnetization       0.0168908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.61312691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28004509
  PAW double counting   =     84693.28120881   -92126.66474340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.38899663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033714 eV

  energy without entropy =    -1006.12033714  energy(sigma->0) =    -1006.12033714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4495
    SETDIJ:  cpu time      1.8548: real time      1.8600
    TRIAL :  cpu time      1.8685: real time      1.8741
    CORREC:  cpu time      2.7442: real time      2.7518
    CHARGE:  cpu time      0.1369: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0538: real time      7.0740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461347E-05  ( 0.1323553E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1949338 magnetization       0.0168906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.61916174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28048273
  PAW double counting   =     84693.24779867   -92126.62990789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.38482626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033860 eV

  energy without entropy =    -1006.12033860  energy(sigma->0) =    -1006.12033860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4189: real time      0.4199
    SETDIJ:  cpu time      1.8601: real time      1.8653
    TRIAL :  cpu time      1.7071: real time      1.7123
    CORREC:  cpu time      2.6503: real time      2.6577
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.7753: real time      6.7947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942616E-05  ( 0.7052206E-07)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1948503 magnetization       0.0168905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.62920408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28123347
  PAW double counting   =     84693.18753118   -92126.56673450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.37844350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034154 eV

  energy without entropy =    -1006.12034154  energy(sigma->0) =    -1006.12034154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4257
    SETDIJ:  cpu time      1.8513: real time      1.8566
    TRIAL :  cpu time      1.7120: real time      1.7165
    CORREC:  cpu time      2.6620: real time      2.6695
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      6.7890: real time      6.8079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496163E-05  ( 0.8337024E-07)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1948223 magnetization       0.0168902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.63857209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28192463
  PAW double counting   =     84693.13325131   -92126.50966494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.37255883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034404 eV

  energy without entropy =    -1006.12034404  energy(sigma->0) =    -1006.12034404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4206
    SETDIJ:  cpu time      1.8517: real time      1.8567
    TRIAL :  cpu time      1.8332: real time      1.8387
    CORREC:  cpu time      2.7333: real time      2.7410
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      6.9852: real time      7.0053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6329792E-06  ( 0.3539554E-07)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1947516 magnetization       0.0168896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.64196238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28214648
  PAW double counting   =     84693.11989536   -92126.49548968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.37021034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034467 eV

  energy without entropy =    -1006.12034467  energy(sigma->0) =    -1006.12034467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4880
    SETDIJ:  cpu time      1.8816: real time      1.8867
    TRIAL :  cpu time      1.9043: real time      1.9091
    CORREC:  cpu time      2.7717: real time      2.7796
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.1950: real time      7.2148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9927171E-06  ( 0.1389676E-05)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1946427 magnetization       0.0168887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.64907461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28263344
  PAW double counting   =     84693.08828027   -92126.46147275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.36598790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034566 eV

  energy without entropy =    -1006.12034566  energy(sigma->0) =    -1006.12034566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4885
    SETDIJ:  cpu time      1.8666: real time      1.8719
    TRIAL :  cpu time      1.7094: real time      1.7145
    CORREC:  cpu time      3.1474: real time      3.1564
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3486: real time      7.3700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7931812E-06  (-0.1727170E-06)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1945711 magnetization       0.0168878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.65945186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28335229
  PAW double counting   =     84693.04164614   -92126.41096962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.36019930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034646 eV

  energy without entropy =    -1006.12034646  energy(sigma->0) =    -1006.12034646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8686: real time      1.8738
    TRIAL :  cpu time      1.7115: real time      1.7165
    CORREC:  cpu time      3.1748: real time      3.1838
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3141: real time      7.3356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1751760E-06  (-0.4544884E-07)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1945563 magnetization       0.0168874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.66700075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28385125
  PAW double counting   =     84693.01353103   -92126.38050353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.35550053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034663 eV

  energy without entropy =    -1006.12034663  energy(sigma->0) =    -1006.12034663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4224
    SETDIJ:  cpu time      1.9114: real time      1.9166
    TRIAL :  cpu time      1.8322: real time      1.8379
    CORREC:  cpu time      3.2487: real time      3.2579
    EDDIAG:  cpu time      0.4825: real time      0.4836
    CHARGE:  cpu time      0.1466: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      8.0438: real time      8.0670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3099558E-07  (-0.9085413E-08)
 number of electron     770.9999926 magnetization      -1.0000000
 augmentation part      164.1945496 magnetization       0.0168872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1031.95290386
  Ewald energy   TEWEN  =     -8022.24446957
  -Hartree energ DENC   =    -61772.66823423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28392846
  PAW double counting   =     84693.01084509   -92126.37730906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21597.35485282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12034666 eV

  energy without entropy =    -1006.12034666  energy(sigma->0) =    -1006.12034666


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8359


 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 -85.5664       2 -52.7964       3 -52.3095       4 -52.4777       5 -53.3304
       6 -52.1703       7 -52.3265       8 -53.3311       9 -53.0758      10-104.4725
      11-105.3181      12-105.2504      13-105.2149      14-104.6619      15-104.7383
      16-104.4532      17-105.2566      18-105.5090      19-105.8251      20-104.5674
      21-106.0423      22-105.0372      23-104.5830      24 -85.6555      25 -85.5655
      26 -85.1131      27 -85.0355      28 -85.3359      29 -85.3868      30 -85.6295
      31 -84.2328      32 -85.1228      33 -84.9061      34 -84.4244      35 -84.7473
      36 -85.3854      37 -85.3822      38-124.7530      39-125.7341      40-123.9563
      41-125.3167      42-124.3385      43-124.3627      44-125.1715      45-125.5519
      46-125.4168      47-124.1141      48-126.1006      49-125.1360      50-125.1389
      51-125.6191      52-125.3562      53-124.5544      54-124.8897      55-125.8548
      56-122.4428      57-125.7723      58-124.5889      59-126.8037      60-123.8370
      61-123.7234      62-126.5230      63-123.9111      64-125.1504      65-122.4353
      66-123.7501      67-124.6876      68-122.4492      69-126.6933      70-125.8917
      71-126.0575      72-125.1929      73-125.5946      74-124.5575      75-123.8550
      76-124.9987      77-126.2596      78-125.0983      79-125.2795      80-125.5015
      81-124.9525      82-125.0551      83-125.1728      84-123.7182      85-125.8336
      86-123.5608      87-125.8211      88-123.8775      89-124.4568      90-125.6017
      91-126.2473      92-124.5286      93-124.8093      94-125.5156      95-125.3201
      96-125.1274      97-125.4299      98-125.3219      99-125.4134     100-124.7300
     101-124.9675     102-125.0527     103-125.4020     104-124.8766     105-125.6383
     106-125.2636     107-125.0797     108-124.7797     109-125.2887
 
 
 
 E-fermi :   1.6264     XC(G=0):  -6.9108     alpha+bet : -6.3399

 Fermi energy:         1.6264060891

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2769      1.00000
      2    -139.2762      1.00000
      3    -139.0191      1.00000
      4    -138.7325      1.00000
      5    -138.4203      1.00000
      6    -138.2619      1.00000
      7    -138.2441      1.00000
      8    -138.1029      1.00000
      9    -112.8537      1.00000
     10    -106.8663      1.00000
     11    -106.6488      1.00000
     12    -106.3349      1.00000
     13    -106.1416      1.00000
     14    -106.0787      1.00000
     15    -106.0745      1.00000
     16    -106.0383      1.00000
     17    -105.8610      1.00000
     18    -105.5629      1.00000
     19    -105.4842      1.00000
     20    -105.4050      1.00000
     21    -105.3888      1.00000
     22    -105.2960      1.00000
     23    -105.2772      1.00000
     24     -93.5278      1.00000
     25     -93.5227      1.00000
     26     -93.5038      1.00000
     27     -93.5002      1.00000
     28     -93.4547      1.00000
     29     -93.4518      1.00000
     30     -93.2630      1.00000
     31     -93.2487      1.00000
     32     -93.1985      1.00000
     33     -92.9836      1.00000
     34     -92.9581      1.00000
     35     -92.8993      1.00000
     36     -92.6815      1.00000
     37     -92.6416      1.00000
     38     -92.5861      1.00000
     39     -92.5312      1.00000
     40     -92.5234      1.00000
     41     -92.4688      1.00000
     42     -92.4516      1.00000
     43     -92.4220      1.00000
     44     -92.4005      1.00000
     45     -92.3707      1.00000
     46     -92.3248      1.00000
     47     -92.2563      1.00000
     48     -68.7907      1.00000
     49     -68.7522      1.00000
     50     -68.7304      1.00000
     51     -66.6088      1.00000
     52     -66.5932      1.00000
     53     -66.5844      1.00000
     54     -66.3953      1.00000
     55     -66.3741      1.00000
     56     -66.3641      1.00000
     57     -66.0921      1.00000
     58     -66.0668      1.00000
     59     -66.0297      1.00000
     60     -65.9073      1.00000
     61     -65.8650      1.00000
     62     -65.8442      1.00000
     63     -65.8407      1.00000
     64     -65.8391      1.00000
     65     -65.8116      1.00000
     66     -65.8018      1.00000
     67     -65.7948      1.00000
     68     -65.7744      1.00000
     69     -65.7718      1.00000
     70     -65.7671      1.00000
     71     -65.7277      1.00000
     72     -65.6171      1.00000
     73     -65.5978      1.00000
     74     -65.5534      1.00000
     75     -65.3373      1.00000
     76     -65.3053      1.00000
     77     -65.2532      1.00000
     78     -65.2280      1.00000
     79     -65.2274      1.00000
     80     -65.1865      1.00000
     81     -65.1704      1.00000
     82     -65.1555      1.00000
     83     -65.1486      1.00000
     84     -65.1236      1.00000
     85     -65.0633      1.00000
     86     -65.0613      1.00000
     87     -65.0571      1.00000
     88     -65.0551      1.00000
     89     -65.0434      1.00000
     90     -65.0059      1.00000
     91     -64.9715      1.00000
     92     -64.9449      1.00000
     93     -25.4859      1.00000
     94     -25.3651      1.00000
     95     -25.1987      1.00000
     96     -24.8057      1.00000
     97     -24.5753      1.00000
     98     -24.5189      1.00000
     99     -24.4173      1.00000
    100     -24.3916      1.00000
    101     -24.2730      1.00000
    102     -24.1867      1.00000
    103     -24.1321      1.00000
    104     -24.0476      1.00000
    105     -23.7894      1.00000
    106     -23.5688      1.00000
    107     -23.2752      1.00000
    108     -22.9301      1.00000
    109     -22.9136      1.00000
    110     -22.7687      1.00000
    111     -22.7492      1.00000
    112     -22.6500      1.00000
    113     -22.6164      1.00000
    114     -22.5665      1.00000
    115     -22.4793      1.00000
    116     -22.4239      1.00000
    117     -22.4027      1.00000
    118     -22.3771      1.00000
    119     -22.3055      1.00000
    120     -22.2318      1.00000
    121     -22.1731      1.00000
    122     -22.1270      1.00000
    123     -22.0919      1.00000
    124     -22.0809      1.00000
    125     -22.0537      1.00000
    126     -22.0361      1.00000
    127     -22.0171      1.00000
    128     -21.9511      1.00000
    129     -21.9175      1.00000
    130     -21.8927      1.00000
    131     -21.8788      1.00000
    132     -21.8548      1.00000
    133     -21.8158      1.00000
    134     -21.7966      1.00000
    135     -21.7598      1.00000
    136     -21.7351      1.00000
    137     -21.7028      1.00000
    138     -21.6930      1.00000
    139     -21.6437      1.00000
    140     -21.5969      1.00000
    141     -21.5366      1.00000
    142     -21.5208      1.00000
    143     -21.4506      1.00000
    144     -21.3589      1.00000
    145     -21.3346      1.00000
    146     -21.2576      1.00000
    147     -21.1583      1.00000
    148     -21.1004      1.00000
    149     -21.0357      1.00000
    150     -20.7687      1.00000
    151     -20.7511      1.00000
    152     -20.6507      1.00000
    153     -20.5081      1.00000
    154     -20.4720      1.00000
    155     -20.4360      1.00000
    156     -20.3456      1.00000
    157     -20.2475      1.00000
    158     -20.1692      1.00000
    159     -20.0573      1.00000
    160     -20.0116      1.00000
    161     -19.9145      1.00000
    162     -18.5342      1.00000
    163     -18.5190      1.00000
    164     -18.5059      1.00000
    165     -13.8883      1.00000
    166     -13.4861      1.00000
    167     -13.3842      1.00000
    168     -12.7070      1.00000
    169     -12.5969      1.00000
    170     -12.3699      1.00000
    171     -12.3019      1.00000
    172     -11.7147      1.00000
    173     -11.6291      1.00000
    174     -11.5320      1.00000
    175     -11.4550      1.00000
    176     -11.2995      1.00000
    177     -11.1500      1.00000
    178     -10.9613      1.00000
    179     -10.7470      1.00000
    180     -10.6315      1.00000
    181     -10.4741      1.00000
    182     -10.4171      1.00000
    183     -10.1684      1.00000
    184     -10.1537      1.00000
    185     -10.0615      1.00000
    186     -10.0210      1.00000
    187      -9.9250      1.00000
    188      -9.8520      1.00000
    189      -9.7959      1.00000
    190      -9.7561      1.00000
    191      -9.6752      1.00000
    192      -9.6371      1.00000
    193      -9.5714      1.00000
    194      -9.4587      1.00000
    195      -9.4416      1.00000
    196      -9.3751      1.00000
    197      -9.3074      1.00000
    198      -9.2044      1.00000
    199      -9.1778      1.00000
    200      -9.1353      1.00000
    201      -9.0692      1.00000
    202      -9.0051      1.00000
    203      -8.9679      1.00000
    204      -8.9456      1.00000
    205      -8.8553      1.00000
    206      -8.7739      1.00000
    207      -8.7382      1.00000
    208      -8.7282      1.00000
    209      -8.6097      1.00000
    210      -8.5863      1.00000
    211      -8.5615      1.00000
    212      -8.5019      1.00000
    213      -8.4754      1.00000
    214      -8.4290      1.00000
    215      -8.3617      1.00000
    216      -8.3078      1.00000
    217      -8.2275      1.00000
    218      -8.1045      1.00000
    219      -7.8975      1.00000
    220      -7.7691      1.00000
    221      -7.7457      1.00000
    222      -7.6185      1.00000
    223      -7.5935      1.00000
    224      -7.4112      1.00000
    225      -7.3564      1.00000
    226      -7.3104      1.00000
    227      -7.2628      1.00000
    228      -7.1779      1.00000
    229      -7.0246      1.00000
    230      -6.9711      1.00000
    231      -6.9513      1.00000
    232      -6.8443      1.00000
    233      -6.8125      1.00000
    234      -6.7591      1.00000
    235      -6.7554      1.00000
    236      -6.7092      1.00000
    237      -6.6379      1.00000
    238      -6.6146      1.00000
    239      -6.5498      1.00000
    240      -6.5271      1.00000
    241      -6.5085      1.00000
    242      -6.4971      1.00000
    243      -6.4504      1.00000
    244      -6.4308      1.00000
    245      -6.4150      1.00000
    246      -6.3617      1.00000
    247      -6.3244      1.00000
    248      -6.3074      1.00000
    249      -6.2889      1.00000
    250      -6.2725      1.00000
    251      -6.2442      1.00000
    252      -6.2203      1.00000
    253      -6.2037      1.00000
    254      -6.1674      1.00000
    255      -6.1279      1.00000
    256      -6.1200      1.00000
    257      -6.0744      1.00000
    258      -6.0159      1.00000
    259      -5.9770      1.00000
    260      -5.9605      1.00000
    261      -5.9060      1.00000
    262      -5.8270      1.00000
    263      -5.7701      1.00000
    264      -5.7490      1.00000
    265      -5.7220      1.00000
    266      -5.6946      1.00000
    267      -5.6914      1.00000
    268      -5.6110      1.00000
    269      -5.5723      1.00000
    270      -5.5269      1.00000
    271      -5.4893      1.00000
    272      -5.4465      1.00000
    273      -5.3993      1.00000
    274      -5.3752      1.00000
    275      -5.3508      1.00000
    276      -5.2974      1.00000
    277      -5.2564      1.00000
    278      -5.2112      1.00000
    279      -5.1998      1.00000
    280      -5.1625      1.00000
    281      -5.1448      1.00000
    282      -5.1307      1.00000
    283      -5.0979      1.00000
    284      -5.0393      1.00000
    285      -5.0236      1.00000
    286      -4.9896      1.00000
    287      -4.9594      1.00000
    288      -4.9158      1.00000
    289      -4.8978      1.00000
    290      -4.8821      1.00000
    291      -4.8521      1.00000
    292      -4.8454      1.00000
    293      -4.8233      1.00000
    294      -4.7981      1.00000
    295      -4.7712      1.00000
    296      -4.7446      1.00000
    297      -4.6922      1.00000
    298      -4.6656      1.00000
    299      -4.6507      1.00000
    300      -4.6436      1.00000
    301      -4.6064      1.00000
    302      -4.5910      1.00000
    303      -4.5470      1.00000
    304      -4.5234      1.00000
    305      -4.5012      1.00000
    306      -4.4875      1.00000
    307      -4.4707      1.00000
    308      -4.4381      1.00000
    309      -4.4143      1.00000
    310      -4.3904      1.00000
    311      -4.3718      1.00000
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    415       6.7293      0.00000
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    417       6.8054      0.00000
    418       6.8718      0.00000
    419       6.8963      0.00000
    420       6.9512      0.00000
    421       6.9602      0.00000
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    450       7.7566      0.00000
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    478       8.5356      0.00000
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    519       9.8669      0.00000
    520       9.8925      0.00000
 Fermi energy:         1.6264060891

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2769      1.00000
      2    -139.2762      1.00000
      3    -139.0191      1.00000
      4    -138.7325      1.00000
      5    -138.4202      1.00000
      6    -138.2617      1.00000
      7    -138.2451      1.00000
      8    -138.1029      1.00000
      9    -112.8676      1.00000
     10    -106.8663      1.00000
     11    -106.6488      1.00000
     12    -106.3349      1.00000
     13    -106.1417      1.00000
     14    -106.0788      1.00000
     15    -106.0745      1.00000
     16    -106.0383      1.00000
     17    -105.8611      1.00000
     18    -105.5629      1.00000
     19    -105.4842      1.00000
     20    -105.4051      1.00000
     21    -105.3888      1.00000
     22    -105.2960      1.00000
     23    -105.2772      1.00000
     24     -93.5279      1.00000
     25     -93.5227      1.00000
     26     -93.5039      1.00000
     27     -93.5003      1.00000
     28     -93.4547      1.00000
     29     -93.4518      1.00000
     30     -93.2630      1.00000
     31     -93.2487      1.00000
     32     -93.1985      1.00000
     33     -92.9836      1.00000
     34     -92.9581      1.00000
     35     -92.8993      1.00000
     36     -92.6814      1.00000
     37     -92.6415      1.00000
     38     -92.5860      1.00000
     39     -92.5313      1.00000
     40     -92.5230      1.00000
     41     -92.4692      1.00000
     42     -92.4509      1.00000
     43     -92.4220      1.00000
     44     -92.4005      1.00000
     45     -92.3708      1.00000
     46     -92.3248      1.00000
     47     -92.2563      1.00000
     48     -68.8213      1.00000
     49     -68.7943      1.00000
     50     -68.7505      1.00000
     51     -66.6088      1.00000
     52     -66.5932      1.00000
     53     -66.5844      1.00000
     54     -66.3953      1.00000
     55     -66.3741      1.00000
     56     -66.3641      1.00000
     57     -66.0922      1.00000
     58     -66.0669      1.00000
     59     -66.0297      1.00000
     60     -65.9073      1.00000
     61     -65.8651      1.00000
     62     -65.8443      1.00000
     63     -65.8406      1.00000
     64     -65.8391      1.00000
     65     -65.8117      1.00000
     66     -65.8018      1.00000
     67     -65.7948      1.00000
     68     -65.7744      1.00000
     69     -65.7718      1.00000
     70     -65.7672      1.00000
     71     -65.7277      1.00000
     72     -65.6172      1.00000
     73     -65.5979      1.00000
     74     -65.5536      1.00000
     75     -65.3373      1.00000
     76     -65.3053      1.00000
     77     -65.2532      1.00000
     78     -65.2280      1.00000
     79     -65.2274      1.00000
     80     -65.1866      1.00000
     81     -65.1705      1.00000
     82     -65.1555      1.00000
     83     -65.1488      1.00000
     84     -65.1236      1.00000
     85     -65.0635      1.00000
     86     -65.0613      1.00000
     87     -65.0571      1.00000
     88     -65.0551      1.00000
     89     -65.0434      1.00000
     90     -65.0059      1.00000
     91     -64.9715      1.00000
     92     -64.9449      1.00000
     93     -25.4861      1.00000
     94     -25.3651      1.00000
     95     -25.2018      1.00000
     96     -24.8220      1.00000
     97     -24.5755      1.00000
     98     -24.5189      1.00000
     99     -24.4175      1.00000
    100     -24.3923      1.00000
    101     -24.2731      1.00000
    102     -24.1870      1.00000
    103     -24.1325      1.00000
    104     -24.0510      1.00000
    105     -23.7895      1.00000
    106     -23.5689      1.00000
    107     -23.2775      1.00000
    108     -22.9384      1.00000
    109     -22.9156      1.00000
    110     -22.7729      1.00000
    111     -22.7579      1.00000
    112     -22.6507      1.00000
    113     -22.6240      1.00000
    114     -22.5731      1.00000
    115     -22.4795      1.00000
    116     -22.4287      1.00000
    117     -22.4039      1.00000
    118     -22.3829      1.00000
    119     -22.3058      1.00000
    120     -22.2319      1.00000
    121     -22.1739      1.00000
    122     -22.1274      1.00000
    123     -22.0920      1.00000
    124     -22.0812      1.00000
    125     -22.0544      1.00000
    126     -22.0396      1.00000
    127     -22.0176      1.00000
    128     -21.9537      1.00000
    129     -21.9197      1.00000
    130     -21.8934      1.00000
    131     -21.8790      1.00000
    132     -21.8554      1.00000
    133     -21.8179      1.00000
    134     -21.8030      1.00000
    135     -21.7607      1.00000
    136     -21.7352      1.00000
    137     -21.7041      1.00000
    138     -21.6936      1.00000
    139     -21.6440      1.00000
    140     -21.6021      1.00000
    141     -21.5368      1.00000
    142     -21.5209      1.00000
    143     -21.4506      1.00000
    144     -21.3590      1.00000
    145     -21.3348      1.00000
    146     -21.2578      1.00000
    147     -21.1583      1.00000
    148     -21.1006      1.00000
    149     -21.0358      1.00000
    150     -20.7709      1.00000
    151     -20.7522      1.00000
    152     -20.6538      1.00000
    153     -20.5081      1.00000
    154     -20.4767      1.00000
    155     -20.4361      1.00000
    156     -20.3508      1.00000
    157     -20.2475      1.00000
    158     -20.1693      1.00000
    159     -20.0620      1.00000
    160     -20.0210      1.00000
    161     -19.9145      1.00000
    162     -18.5343      1.00000
    163     -18.5190      1.00000
    164     -18.5060      1.00000
    165     -13.8888      1.00000
    166     -13.4876      1.00000
    167     -13.3862      1.00000
    168     -12.7107      1.00000
    169     -12.6000      1.00000
    170     -12.3700      1.00000
    171     -12.3039      1.00000
    172     -11.7177      1.00000
    173     -11.6318      1.00000
    174     -11.5333      1.00000
    175     -11.4552      1.00000
    176     -11.3016      1.00000
    177     -11.1503      1.00000
    178     -10.9669      1.00000
    179     -10.7478      1.00000
    180     -10.6341      1.00000
    181     -10.4767      1.00000
    182     -10.4185      1.00000
    183     -10.1730      1.00000
    184     -10.1571      1.00000
    185     -10.0619      1.00000
    186     -10.0218      1.00000
    187      -9.9255      1.00000
    188      -9.8530      1.00000
    189      -9.7968      1.00000
    190      -9.7587      1.00000
    191      -9.6771      1.00000
    192      -9.6393      1.00000
    193      -9.5735      1.00000
    194      -9.4611      1.00000
    195      -9.4427      1.00000
    196      -9.3758      1.00000
    197      -9.3106      1.00000
    198      -9.2094      1.00000
    199      -9.1800      1.00000
    200      -9.1358      1.00000
    201      -9.0699      1.00000
    202      -9.0063      1.00000
    203      -8.9691      1.00000
    204      -8.9464      1.00000
    205      -8.8564      1.00000
    206      -8.7766      1.00000
    207      -8.7406      1.00000
    208      -8.7318      1.00000
    209      -8.6101      1.00000
    210      -8.5873      1.00000
    211      -8.5624      1.00000
    212      -8.5023      1.00000
    213      -8.4762      1.00000
    214      -8.4293      1.00000
    215      -8.3624      1.00000
    216      -8.3082      1.00000
    217      -8.2280      1.00000
    218      -8.1046      1.00000
    219      -7.8978      1.00000
    220      -7.7705      1.00000
    221      -7.7460      1.00000
    222      -7.6198      1.00000
    223      -7.5956      1.00000
    224      -7.4120      1.00000
    225      -7.3592      1.00000
    226      -7.3132      1.00000
    227      -7.2656      1.00000
    228      -7.1789      1.00000
    229      -7.0455      1.00000
    230      -6.9743      1.00000
    231      -6.9527      1.00000
    232      -6.8575      1.00000
    233      -6.8141      1.00000
    234      -6.7934      1.00000
    235      -6.7588      1.00000
    236      -6.7149      1.00000
    237      -6.6405      1.00000
    238      -6.6181      1.00000
    239      -6.5546      1.00000
    240      -6.5294      1.00000
    241      -6.5142      1.00000
    242      -6.5005      1.00000
    243      -6.4518      1.00000
    244      -6.4332      1.00000
    245      -6.4174      1.00000
    246      -6.3624      1.00000
    247      -6.3278      1.00000
    248      -6.3097      1.00000
    249      -6.2915      1.00000
    250      -6.2733      1.00000
    251      -6.2470      1.00000
    252      -6.2209      1.00000
    253      -6.2055      1.00000
    254      -6.1696      1.00000
    255      -6.1303      1.00000
    256      -6.1205      1.00000
    257      -6.0770      1.00000
    258      -6.0189      1.00000
    259      -5.9798      1.00000
    260      -5.9619      1.00000
    261      -5.9063      1.00000
    262      -5.8277      1.00000
    263      -5.7729      1.00000
    264      -5.7507      1.00000
    265      -5.7226      1.00000
    266      -5.6972      1.00000
    267      -5.6922      1.00000
    268      -5.6113      1.00000
    269      -5.5750      1.00000
    270      -5.5270      1.00000
    271      -5.4911      1.00000
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    273      -5.4055      1.00000
    274      -5.3852      1.00000
    275      -5.3539      1.00000
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    278      -5.2114      1.00000
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    280      -5.1632      1.00000
    281      -5.1453      1.00000
    282      -5.1312      1.00000
    283      -5.1016      1.00000
    284      -5.0398      1.00000
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    288      -4.9188      1.00000
    289      -4.8991      1.00000
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    292      -4.8471      1.00000
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    297      -4.6936      1.00000
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    300      -4.6492      1.00000
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    320      -4.1019      1.00000
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    381       0.4433      1.00000
    382       0.4587      1.00000
    383       0.4883      1.00000
    384       0.4904      1.00000
    385       0.5619      1.00000
    386       1.2699      1.00000
    387       3.6346      0.00000
    388       4.3678      0.00000
    389       4.4621      0.00000
    390       4.7007      0.00000
    391       4.8501      0.00000
    392       5.0380      0.00000
    393       5.0609      0.00000
    394       5.2182      0.00000
    395       5.3492      0.00000
    396       5.4353      0.00000
    397       5.4904      0.00000
    398       5.6273      0.00000
    399       5.7384      0.00000
    400       5.8011      0.00000
    401       5.8974      0.00000
    402       5.9356      0.00000
    403       5.9801      0.00000
    404       6.0288      0.00000
    405       6.0392      0.00000
    406       6.1030      0.00000
    407       6.1773      0.00000
    408       6.2678      0.00000
    409       6.3508      0.00000
    410       6.4020      0.00000
    411       6.5241      0.00000
    412       6.5735      0.00000
    413       6.6279      0.00000
    414       6.6442      0.00000
    415       6.7028      0.00000
    416       6.7738      0.00000
    417       6.7916      0.00000
    418       6.8474      0.00000
    419       6.8911      0.00000
    420       6.9291      0.00000
    421       6.9428      0.00000
    422       6.9641      0.00000
    423       6.9799      0.00000
    424       7.0230      0.00000
    425       7.0661      0.00000
    426       7.0782      0.00000
    427       7.1070      0.00000
    428       7.1400      0.00000
    429       7.1497      0.00000
    430       7.1930      0.00000
    431       7.2070      0.00000
    432       7.2249      0.00000
    433       7.2668      0.00000
    434       7.2792      0.00000
    435       7.3288      0.00000
    436       7.3617      0.00000
    437       7.3735      0.00000
    438       7.4040      0.00000
    439       7.4183      0.00000
    440       7.4511      0.00000
    441       7.4832      0.00000
    442       7.5134      0.00000
    443       7.5172      0.00000
    444       7.5396      0.00000
    445       7.5775      0.00000
    446       7.6096      0.00000
    447       7.6377      0.00000
    448       7.6850      0.00000
    449       7.7089      0.00000
    450       7.7372      0.00000
    451       7.7658      0.00000
    452       7.7686      0.00000
    453       7.8122      0.00000
    454       7.8241      0.00000
    455       7.8814      0.00000
    456       7.9053      0.00000
    457       7.9357      0.00000
    458       7.9648      0.00000
    459       7.9955      0.00000
    460       8.0092      0.00000
    461       8.0501      0.00000
    462       8.0644      0.00000
    463       8.0718      0.00000
    464       8.1105      0.00000
    465       8.1381      0.00000
    466       8.1629      0.00000
    467       8.1817      0.00000
    468       8.2303      0.00000
    469       8.2455      0.00000
    470       8.2693      0.00000
    471       8.3265      0.00000
    472       8.3489      0.00000
    473       8.3758      0.00000
    474       8.4258      0.00000
    475       8.4276      0.00000
    476       8.4475      0.00000
    477       8.4857      0.00000
    478       8.5261      0.00000
    479       8.5416      0.00000
    480       8.5876      0.00000
    481       8.6514      0.00000
    482       8.6596      0.00000
    483       8.6983      0.00000
    484       8.7216      0.00000
    485       8.7455      0.00000
    486       8.7835      0.00000
    487       8.8034      0.00000
    488       8.8250      0.00000
    489       8.8749      0.00000
    490       8.9003      0.00000
    491       8.9346      0.00000
    492       8.9583      0.00000
    493       9.0120      0.00000
    494       9.0399      0.00000
    495       9.0656      0.00000
    496       9.1013      0.00000
    497       9.1193      0.00000
    498       9.1725      0.00000
    499       9.1953      0.00000
    500       9.2177      0.00000
    501       9.2382      0.00000
    502       9.2713      0.00000
    503       9.3096      0.00000
    504       9.3338      0.00000
    505       9.3405      0.00000
    506       9.4004      0.00000
    507       9.4324      0.00000
    508       9.4447      0.00000
    509       9.4617      0.00000
    510       9.5256      0.00000
    511       9.5474      0.00000
    512       9.5711      0.00000
    513       9.6197      0.00000
    514       9.6583      0.00000
    515       9.7128      0.00000
    516       9.7346      0.00000
    517       9.8216      0.00000
    518       9.8328      0.00000
    519       9.8477      0.00000
    520       9.8829      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
-79.979  15.817 -16.196  -0.010   0.036   0.022  -0.009   0.030
 15.817   3.761  -6.483   0.001  -0.006  -0.002   0.000  -0.004
-16.196  -6.483  15.938  -0.003  -0.019   0.001  -0.003  -0.012
 -0.010   0.001  -0.003 -72.481   0.002   0.005 -63.216   0.002
  0.036  -0.006  -0.019   0.002 -72.491  -0.003   0.002 -63.210
  0.022  -0.002   0.001   0.005  -0.003 -72.468   0.005  -0.001
 -0.009   0.000  -0.003 -63.216   0.002   0.005 -55.183   0.002
  0.030  -0.004  -0.012   0.002 -63.210  -0.001   0.002 -55.167
  0.019  -0.001   0.002   0.005  -0.001 -63.203   0.005   0.001
 -0.002   0.003  -0.005   9.063  -0.005  -0.008   5.441  -0.005
  0.015  -0.005   0.026  -0.005   8.909  -0.022  -0.005   5.274
  0.006  -0.005   0.013  -0.008  -0.022   9.053  -0.009  -0.024
  0.005   0.004  -0.007   0.019  -0.001  -0.004   0.017  -0.000
  0.002   0.003  -0.004   0.050  -0.009  -0.001   0.047  -0.008
 -0.006   0.045  -0.051   0.001   0.038  -0.014   0.001   0.035
 -0.002   0.012  -0.011  -0.001   0.013   0.046  -0.000   0.011
  0.007   0.003  -0.005   0.007  -0.002   0.017   0.007  -0.002
  0.002  -0.002  -0.005  -0.011   0.001   0.003  -0.009   0.000
  0.002  -0.001  -0.005  -0.030   0.005   0.001  -0.026   0.004
  0.070  -0.020  -0.084  -0.001  -0.030   0.006  -0.001  -0.027
  0.019  -0.005  -0.024   0.001  -0.011  -0.030   0.000  -0.009
 -0.001  -0.001  -0.005  -0.004  -0.000  -0.011  -0.003   0.000
 -0.011  -0.005   0.002  -0.000  -0.001  -0.002  -0.003  -0.001
 -0.007  -0.004   0.003  -0.009  -0.002  -0.001  -0.013  -0.001
 -0.131  -0.056   0.031   0.001  -0.009   0.002   0.001  -0.011
 -0.035  -0.015   0.008  -0.001   0.003  -0.006  -0.001   0.002
 -0.006  -0.005   0.002   0.001   0.001   0.001  -0.000   0.002
  0.001   0.000  -0.002   0.003   0.001   0.004   0.003   0.000
 -0.000  -0.000  -0.001   0.005   0.005   0.002   0.004   0.004
 -0.001  -0.000   0.001   0.020   0.003   0.000   0.016   0.003
 -0.005  -0.003   0.002  -0.000   0.042  -0.002  -0.000   0.032
 -0.003  -0.001   0.004   0.000   0.012   0.021   0.000   0.009
 -0.002  -0.001   0.003  -0.001   0.004   0.005  -0.001   0.003
 -0.001  -0.000   0.002  -0.003   0.000   0.003  -0.003   0.000
 -0.002  -0.001  -0.001  -0.008  -0.001  -0.009  -0.008  -0.001
  0.000  -0.000   0.001  -0.005  -0.012  -0.005  -0.007  -0.012
  0.002   0.001   0.001  -0.023  -0.008  -0.002  -0.031  -0.008
  0.010   0.003   0.004   0.001  -0.075  -0.002   0.001  -0.084
  0.006   0.003   0.002  -0.002  -0.022  -0.025  -0.002  -0.024
  0.003   0.002   0.001   0.001  -0.010  -0.006   0.001  -0.010
  0.001   0.001   0.000   0.006  -0.000  -0.007   0.007  -0.000
 pseudopotential strength for first ion, spin component:           2
-80.023  15.832 -16.175  -0.010   0.048   0.023  -0.008   0.043
 15.832   3.733  -6.570   0.001  -0.013  -0.003   0.000  -0.012
-16.175  -6.570  15.457  -0.001   0.017   0.005  -0.002   0.007
 -0.010   0.001  -0.001 -72.537   0.004   0.024 -63.253   0.004
  0.048  -0.013   0.017   0.004 -72.452   0.005   0.004 -63.182
  0.023  -0.003   0.005   0.024   0.005 -72.493   0.020   0.004
 -0.008   0.000  -0.002 -63.253   0.004   0.020 -55.212   0.003
  0.043  -0.012   0.007   0.004 -63.182   0.004   0.003 -55.153
  0.020  -0.003   0.004   0.020   0.004 -63.216   0.017   0.003
 -0.001   0.003  -0.011   9.032   0.002   0.014   5.395   0.002
  0.056   0.010  -0.047   0.002   9.082   0.001   0.002   5.430
  0.011  -0.003   0.008   0.014   0.001   9.057   0.012  -0.001
  0.026  -0.006   0.010   0.018   0.001  -0.005   0.016   0.000
  0.005  -0.001   0.003   0.049  -0.007   0.001   0.043  -0.006
  0.041  -0.008   0.048   0.003   0.052  -0.012   0.002   0.043
  0.006  -0.000   0.010   0.001   0.015   0.046   0.000   0.012
  0.024  -0.005   0.009   0.006  -0.001   0.017   0.006  -0.001
 -0.023   0.005  -0.005  -0.011  -0.001   0.005  -0.010  -0.001
 -0.004   0.001  -0.002  -0.034   0.002  -0.001  -0.034   0.002
 -0.021   0.016  -0.058  -0.004  -0.058   0.004  -0.002  -0.051
  0.001   0.003  -0.019  -0.001  -0.016  -0.036  -0.001  -0.013
 -0.021   0.004  -0.004  -0.003  -0.001  -0.012  -0.003  -0.000
  0.020  -0.002   0.005   0.003   0.002  -0.003   0.001   0.002
  0.002  -0.002   0.002   0.022   0.003   0.002   0.018   0.004
  0.008  -0.027   0.021   0.003   0.062   0.003   0.003   0.058
 -0.005  -0.008   0.005   0.002   0.015   0.028   0.002   0.013
  0.018  -0.002   0.004  -0.001   0.003   0.006  -0.002   0.003
  0.001   0.000  -0.002   0.001   0.000   0.001   0.001   0.000
 -0.000  -0.000   0.002   0.002   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.004   0.004   0.000  -0.001   0.003   0.000
 -0.008  -0.001   0.023  -0.000  -0.001  -0.002  -0.000  -0.002
 -0.004  -0.000   0.010  -0.001  -0.001   0.003  -0.001  -0.001
 -0.002  -0.000   0.004  -0.000   0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
 -0.002  -0.001   0.001  -0.009   0.000  -0.008  -0.008   0.000
  0.000   0.001  -0.001  -0.004  -0.005  -0.001  -0.004  -0.004
  0.002   0.002  -0.001  -0.024  -0.001   0.005  -0.023  -0.001
  0.011   0.012  -0.001   0.002   0.006   0.008   0.002   0.003
  0.007   0.006  -0.000   0.005   0.007  -0.015   0.004   0.005
  0.003   0.003  -0.001   0.002  -0.004  -0.003   0.002  -0.003
  0.001   0.001  -0.000   0.011   0.000  -0.009   0.010   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.007   1.074  -0.001  -0.024  -0.165   0.011   0.026   0.176  -0.012  -0.001  -0.006   0.000  -0.021  -0.013  -0.203  -0.059
  0.005  -0.001   0.000   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.024   0.000   1.992   0.011   0.005  -0.012  -0.012  -0.005   0.002   0.000   0.000   0.043   0.069  -0.005  -0.002
  0.001  -0.165   0.002   0.011   2.365   0.058  -0.012  -0.409  -0.062   0.000   0.011   0.001  -0.007  -0.031  -0.105  -0.024
  0.000   0.011   0.000   0.005   0.058   2.018  -0.005  -0.062  -0.039   0.000   0.001   0.002   0.000  -0.004  -0.060   0.023
 -0.000   0.026  -0.000  -0.012  -0.012  -0.005   0.038   0.012   0.005  -0.001  -0.000  -0.000  -0.047  -0.075   0.005   0.002
 -0.001   0.176  -0.002  -0.012  -0.409  -0.062   0.012   0.461   0.066  -0.000  -0.012  -0.002   0.008   0.034   0.113   0.026
 -0.000  -0.012  -0.000  -0.005  -0.062  -0.039   0.005   0.066   0.068  -0.000  -0.002  -0.002  -0.001   0.004   0.065  -0.026
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.003  -0.000  -0.000
  0.000  -0.006   0.000   0.000   0.011   0.001  -0.000  -0.012  -0.002   0.000   0.000   0.000  -0.000  -0.001  -0.003  -0.001
 -0.000   0.000   0.000   0.000   0.001   0.002  -0.000  -0.002  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.021  -0.000   0.043  -0.007   0.000  -0.047   0.008  -0.001   0.001  -0.000   0.000   1.999  -0.003  -0.008  -0.003
 -0.000  -0.013   0.000   0.069  -0.031  -0.004  -0.075   0.034   0.004   0.003  -0.001  -0.000  -0.003   1.996  -0.003  -0.001
 -0.000  -0.203   0.000  -0.005  -0.105  -0.060   0.005   0.113   0.065  -0.000  -0.003  -0.002  -0.008  -0.003   1.956  -0.007
 -0.000  -0.059   0.000  -0.002  -0.024   0.023   0.002   0.026  -0.026  -0.000  -0.001   0.002  -0.003  -0.001  -0.007   2.001
 -0.000  -0.016  -0.000   0.025  -0.014   0.024  -0.027   0.016  -0.026   0.001  -0.000   0.001   0.000  -0.004  -0.005  -0.003
  0.000  -0.002   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000  -0.006   0.001   0.001   0.001
 -0.000   0.000   0.000   0.002   0.001   0.001  -0.002  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.005  -0.001   0.000
 -0.000   0.007   0.000   0.001   0.032   0.005  -0.002  -0.035  -0.006   0.000   0.001   0.000   0.001  -0.001  -0.009  -0.002
 -0.000   0.004   0.000   0.001   0.010   0.005  -0.001  -0.011  -0.005   0.000   0.000   0.000   0.001   0.000  -0.002  -0.008
  0.000  -0.001   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.002   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   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.001   0.000   0.000   0.005   0.001  -0.000  -0.005  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.001   0.001  -0.000  -0.002  -0.001   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.006  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.004  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.006   0.001  -0.001
  0.001   0.001  -0.000  -0.001  -0.019  -0.002   0.001   0.015   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.004   0.003
  0.001   0.000  -0.000  -0.000  -0.008  -0.006   0.000   0.007   0.003  -0.000  -0.000  -0.000   0.000  -0.001  -0.001  -0.004
  0.000   0.001  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.001   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.001  -0.001   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
 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  -0.001  -0.000
 -0.000  -0.859   0.001   0.017   0.321   0.034  -0.018  -0.350  -0.037   0.001   0.010   0.001  -0.030  -0.015  -0.213  -0.048
  0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002   0.000
 -0.000   0.017   0.000  -0.004  -0.007   0.001   0.003   0.008   0.000  -0.000  -0.000   0.000   0.003   0.044   0.007   0.004
  0.000   0.321  -0.001  -0.007  -0.116  -0.012   0.008   0.136   0.014  -0.000  -0.003  -0.000   0.009   0.009   0.109   0.018
  0.000   0.034  -0.000   0.001  -0.012  -0.005   0.000   0.014   0.006   0.000  -0.000  -0.000  -0.001   0.003   0.002   0.046
  0.000  -0.018   0.000   0.003   0.008   0.000  -0.001  -0.009  -0.002  -0.000   0.000   0.000  -0.004  -0.048  -0.008  -0.004
 -0.000  -0.350   0.001   0.008   0.136   0.014  -0.009  -0.160  -0.017   0.000   0.004   0.000  -0.009  -0.009  -0.119  -0.020
 -0.000  -0.037   0.000   0.000   0.014   0.006  -0.002  -0.017  -0.006   0.000   0.001   0.000   0.001  -0.003  -0.002  -0.050
  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   0.002   0.000   0.000
  0.000   0.010  -0.000  -0.000  -0.003  -0.000   0.000   0.004   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.004   0.001
  0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.002
 -0.000  -0.030   0.000   0.003   0.009  -0.001  -0.004  -0.009   0.001   0.000   0.000  -0.000   0.005  -0.000  -0.006  -0.001
 -0.000  -0.015   0.000   0.044   0.009   0.003  -0.048  -0.009  -0.003   0.002   0.000   0.000  -0.000   0.005  -0.003  -0.001
 -0.001  -0.213   0.002   0.007   0.109   0.002  -0.008  -0.119  -0.002   0.000   0.004   0.000  -0.006  -0.003  -0.039  -0.011
 -0.000  -0.048   0.000   0.004   0.018   0.046  -0.004  -0.020  -0.050   0.000   0.001   0.002  -0.001  -0.001  -0.011   0.003
 -0.000  -0.025   0.000  -0.004   0.006   0.006   0.004  -0.006  -0.007  -0.000   0.000   0.000  -0.001  -0.000  -0.005  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.006  -0.001   0.001  -0.000
 -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.011   0.000  -0.000
 -0.001   0.013  -0.000  -0.000  -0.005  -0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.008   0.001
 -0.000   0.003  -0.000  -0.000  -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.012
 -0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   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
  0.001   0.002  -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   0.000
  0.000   0.000  -0.000   0.000  -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   0.001  -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
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.004   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000
 -0.001  -0.005   0.000   0.000  -0.003   0.001  -0.000  -0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.002   0.000   0.000   0.000  -0.004  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.005
  0.000  -0.001   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   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   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  -0.001   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  -0.001  -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


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0067: real time      0.0067
    FORNL :  cpu time      0.2914: real time      0.2921
    STRESS:  cpu time      3.0152: real time      3.0237
    FORCOR:  cpu time      0.4427: real time      0.4439
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1031.95290  1031.95290  1031.95290
  Ewald      56.54652  -925.63142 -7153.50785  -227.99783  -547.78955 -2394.96128
  Hartree 22983.78614 22070.80513 16718.07751  -233.90562  -511.76481 -2284.16899
  E(xc)   -4579.28513 -4579.70935 -4579.62993     0.47348     0.05737     0.25267
  Local  -38475.81911-36568.31440-24973.43164   453.14635  1058.68335  4682.25608
  n-local   431.39495   435.11834   418.67314    -4.56602    -0.89946    -4.27053
  augment  3758.09608  3755.52334  3752.94570     2.20765    -0.10583    -0.24739
  Kinetic 14793.34353 14780.45812 14784.26524    10.64732     1.83398     1.20897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01589     0.20265    -0.65493     0.00533     0.01504     0.06953
  in kB       0.01148     0.14637    -0.47306     0.00385     0.01086     0.05022
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2218.16
      direct lattice vectors                 reciprocal lattice vectors
    13.899654693  0.033863551  0.093025161     0.071847996  0.041429030 -0.000701576
    -6.921881763 12.004021680 -0.011912095    -0.000200750  0.083189371 -0.000287384
     0.103050603  0.046112887 13.276375486    -0.000503606 -0.000215645  0.075326420

  length of vectors
    13.900007230 13.856735746 13.276855496     0.082939684  0.083190109  0.075328412


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.798E+03 0.402E+03 -.106E+04   0.799E+03 -.401E+03 0.107E+04   -.694E+00 -.505E+00 -.882E+01
   0.171E+02 -.167E+03 -.348E+03   -.654E+01 0.168E+03 0.347E+03   -.106E+02 -.824E+00 0.463E+00
   -.118E+03 -.391E+03 0.147E+02   0.123E+03 0.400E+03 -.135E+02   -.490E+01 -.885E+01 -.112E+01
   -.775E+02 0.110E+02 -.385E+03   0.710E+02 -.193E+02 0.389E+03   0.652E+01 0.832E+01 -.421E+01
   -.330E+03 0.312E+02 -.258E+03   0.319E+03 -.313E+02 0.255E+03   0.107E+02 0.662E-01 0.288E+01
   0.255E+03 -.205E+02 0.288E+03   -.265E+03 0.205E+02 -.290E+03   0.941E+01 0.739E-01 0.229E+01
   0.211E+03 -.950E+02 0.352E+03   -.220E+03 0.956E+02 -.353E+03   0.869E+01 -.605E+00 0.136E+01
   0.326E+03 0.239E+03 0.382E+03   -.321E+03 -.228E+03 -.377E+03   -.521E+01 -.102E+02 -.496E+01
   0.496E+02 0.248E+03 0.316E+03   -.453E+02 -.239E+03 -.315E+03   -.426E+01 -.948E+01 -.793E+00
   -.130E+03 -.199E+03 -.180E+03   0.124E+03 0.208E+03 0.182E+03   0.603E+01 -.850E+01 -.154E+01
   0.292E+03 0.637E+02 -.263E+03   -.287E+03 -.641E+02 0.265E+03   -.430E+01 0.344E+00 -.259E+01
   -.279E+02 -.388E+03 0.275E+03   0.314E+02 0.384E+03 -.278E+03   -.348E+01 0.386E+01 0.311E+01
   0.272E+03 0.388E+02 -.144E+03   -.270E+03 -.448E+02 0.147E+03   -.116E+01 0.604E+01 -.231E+01
   0.809E+02 -.199E+03 0.158E+03   -.921E+02 0.201E+03 -.162E+03   0.112E+02 -.114E+01 0.393E+01
   -.173E+03 -.241E+03 0.247E+03   0.183E+03 0.236E+03 -.253E+03   -.952E+01 0.428E+01 0.658E+01
   0.151E+03 -.123E+03 0.265E+03   -.161E+03 0.128E+03 -.270E+03   0.955E+01 -.434E+01 0.509E+01
   0.181E+03 -.306E+02 0.306E+03   -.182E+03 0.349E+02 -.309E+03   0.185E+00 -.427E+01 0.275E+01
   0.178E+03 -.778E+02 -.129E+03   -.182E+03 0.728E+02 0.133E+03   0.374E+01 0.511E+01 -.385E+01
   -.133E+03 0.213E+03 -.170E+03   0.132E+03 -.209E+03 0.170E+03   0.109E+01 -.366E+01 0.844E-03
   0.142E+02 -.217E+03 -.282E+03   -.120E+02 0.227E+03 0.288E+03   -.220E+01 -.978E+01 -.587E+01
   0.856E+02 0.161E+03 0.139E+03   -.842E+02 -.162E+03 -.139E+03   -.136E+01 0.789E+00 0.445E+00
   -.178E+03 0.676E+02 0.623E+02   0.177E+03 -.631E+02 -.632E+02   0.103E+01 -.461E+01 0.836E+00
   -.773E+02 -.245E+03 -.165E+03   0.786E+02 0.256E+03 0.170E+03   -.131E+01 -.109E+02 -.519E+01
   0.104E+02 0.127E+03 0.102E+03   -.113E+02 -.121E+03 -.983E+02   0.917E+00 -.663E+01 -.366E+01
   -.104E+03 0.309E+01 -.915E+02   0.102E+03 0.340E+00 0.881E+02   0.186E+01 -.361E+01 0.348E+01
   -.190E+02 -.606E+02 0.555E+02   0.175E+02 0.622E+02 -.542E+02   0.158E+01 -.167E+01 -.135E+01
   -.102E+00 0.138E+03 0.103E+03   -.299E+01 -.137E+03 -.102E+03   0.326E+01 -.126E+01 -.124E+01
   -.412E+02 0.623E+02 0.664E+02   0.427E+02 -.571E+02 -.640E+02   -.160E+01 -.554E+01 -.250E+01
   -.652E+02 -.171E+02 -.142E+03   0.602E+02 0.199E+02 0.139E+03   0.527E+01 -.293E+01 0.305E+01
   -.132E+03 0.592E+02 -.800E+02   0.127E+03 -.553E+02 0.761E+02   0.545E+01 -.408E+01 0.408E+01
   0.101E+03 0.183E+01 0.841E+02   -.101E+03 -.225E+01 -.837E+02   -.102E+00 0.418E+00 -.510E+00
   -.144E+03 -.278E+02 0.700E+02   0.144E+03 0.246E+02 -.675E+02   0.228E-01 0.338E+01 -.260E+01
   0.105E+03 0.973E+02 -.108E+03   -.105E+03 -.993E+02 0.106E+03   0.533E+00 0.210E+01 0.233E+01
   0.504E+02 -.649E+02 -.103E+03   -.511E+02 0.657E+02 0.102E+03   0.669E+00 -.750E+00 0.126E+00
   0.361E+02 0.789E+02 -.714E+02   -.324E+02 -.781E+02 0.701E+02   -.382E+01 -.801E+00 0.134E+01
   -.144E+03 -.642E+02 0.110E+03   0.144E+03 0.585E+02 -.107E+03   -.106E+00 0.604E+01 -.285E+01
   0.143E+03 0.154E+03 0.318E+02   -.141E+03 -.156E+03 -.339E+02   -.241E+01 0.277E+01 0.225E+01
   -.119E+03 0.117E+03 -.305E+03   0.135E+03 -.993E+02 0.332E+03   -.164E+02 -.173E+02 -.263E+02
   0.859E+01 0.204E+03 -.388E+03   0.391E+00 -.200E+03 0.419E+03   -.904E+01 -.427E+01 -.308E+02
   0.144E+03 -.214E+03 -.344E+03   -.154E+03 0.229E+03 0.356E+03   0.935E+01 -.149E+02 -.120E+02
   -.124E+03 0.104E+02 0.326E+03   0.121E+03 0.166E+02 -.350E+03   0.355E+01 -.271E+02 0.242E+02
   0.245E+03 -.244E+03 0.362E+03   -.254E+03 0.263E+03 -.375E+03   0.844E+01 -.191E+02 0.125E+02
   0.658E+02 -.220E+03 -.281E+03   -.783E+02 0.237E+03 0.293E+03   0.125E+02 -.170E+02 -.120E+02
   -.167E+03 -.361E+02 0.277E+03   0.164E+03 0.624E+02 -.301E+03   0.379E+01 -.263E+02 0.237E+02
   -.894E+02 -.192E+03 -.210E+03   0.658E+02 0.208E+03 0.224E+03   0.237E+02 -.158E+02 -.139E+02
   0.138E+03 -.135E+03 0.167E+03   -.163E+03 0.126E+03 -.175E+03   0.251E+02 0.922E+01 0.834E+01
   0.125E+03 -.193E+03 0.344E+03   -.132E+03 0.211E+03 -.358E+03   0.724E+01 -.186E+02 0.136E+02
   0.259E+02 0.185E+03 -.283E+02   -.154E+02 -.176E+03 0.518E+02   -.106E+02 -.920E+01 -.236E+02
   -.134E+03 0.381E+02 0.326E+03   0.134E+03 -.164E+02 -.351E+03   -.492E+00 -.217E+02 0.251E+02
   0.655E+02 0.944E+02 -.339E+03   -.857E+02 -.794E+02 0.364E+03   0.203E+02 -.150E+02 -.255E+02
   -.150E+03 0.108E+03 0.338E+03   0.137E+03 -.110E+03 -.368E+03   0.126E+02 0.194E+01 0.298E+02
   -.245E+01 0.111E+03 -.293E+03   -.171E+02 -.944E+02 0.320E+03   0.196E+02 -.168E+02 -.267E+02
   0.975E+02 0.177E+03 0.304E+03   -.777E+02 -.182E+03 -.331E+03   -.199E+02 0.514E+01 0.268E+02
   0.174E+03 0.429E+02 -.293E+03   -.173E+03 -.644E+02 0.315E+03   -.125E+01 0.216E+02 -.214E+02
   -.188E+03 0.652E+02 0.361E+03   0.175E+03 -.677E+02 -.391E+03   0.133E+02 0.256E+01 0.304E+02
   -.213E+03 -.404E+03 0.761E+02   0.223E+03 0.424E+03 -.812E+02   -.979E+01 -.201E+02 0.504E+01
   0.590E+02 -.371E+03 0.268E+02   -.452E+02 0.389E+03 -.492E+02   -.138E+02 -.181E+02 0.225E+02
   0.363E+03 0.405E+02 -.999E+02   -.391E+03 -.214E+02 0.102E+03   0.281E+02 -.192E+02 -.166E+01
   -.183E+03 0.295E+03 0.242E+02   0.202E+03 -.328E+03 -.268E+02   -.195E+02 0.332E+02 0.258E+01
   -.825E+02 -.542E+03 0.134E+03   0.834E+02 0.566E+03 -.139E+03   -.946E+00 -.249E+02 0.492E+01
   0.466E+03 -.125E+03 -.679E+02   -.489E+03 0.137E+03 0.748E+02   0.234E+02 -.124E+02 -.695E+01
   -.185E+03 0.175E+03 -.634E+02   0.205E+03 -.208E+03 0.607E+02   -.198E+02 0.328E+02 0.270E+01
   0.441E+03 -.165E+03 -.469E+01   -.464E+03 0.176E+03 0.861E+01   0.234E+02 -.112E+02 -.391E+01
   -.189E+03 0.345E+03 -.282E+02   0.189E+03 -.380E+03 0.217E+02   0.421E+00 0.351E+02 0.657E+01
   0.190E+03 -.403E+03 0.341E+02   -.200E+03 0.422E+03 -.350E+02   0.993E+01 -.193E+02 0.840E+00
   -.386E+03 0.845E+02 -.235E+03   0.411E+03 -.899E+02 0.246E+03   -.252E+02 0.543E+01 -.111E+02
   0.270E+03 -.241E+03 0.147E+02   -.269E+03 0.273E+03 -.485E+01   -.173E+01 -.315E+02 -.997E+01
   0.201E+03 -.397E+03 -.417E+02   -.213E+03 0.417E+03 0.426E+02   0.117E+02 -.197E+02 -.920E+00
   -.323E+03 -.929E+02 -.805E+02   0.355E+03 0.101E+03 0.994E+02   -.320E+02 -.801E+01 -.190E+02
   -.413E+03 0.734E+02 -.188E+03   0.443E+03 -.598E+02 0.198E+03   -.292E+02 -.137E+02 -.939E+01
   0.227E+03 0.402E+03 0.264E+03   -.255E+03 -.418E+03 -.272E+03   0.282E+02 0.166E+02 0.868E+01
   0.184E+03 0.286E+03 0.898E+02   -.217E+03 -.297E+03 -.938E+02   0.326E+02 0.112E+02 0.412E+01
   0.819E+02 0.383E+03 0.159E+03   -.107E+03 -.404E+03 -.164E+03   0.252E+02 0.212E+02 0.497E+01
   -.482E+02 -.858E+02 -.360E+03   0.263E+02 0.894E+02 0.387E+03   0.219E+02 -.361E+01 -.269E+02
   -.101E+03 -.118E+03 -.513E+03   0.112E+03 0.122E+03 0.539E+03   -.112E+02 -.400E+01 -.263E+02
   0.208E+03 0.657E+02 -.356E+03   -.208E+03 -.892E+02 0.383E+03   -.214E+00 0.235E+02 -.268E+02
   0.200E+03 0.269E+03 0.328E+03   -.187E+03 -.287E+03 -.350E+03   -.123E+02 0.188E+02 0.219E+02
   -.153E+03 -.163E+03 0.331E+03   0.174E+03 0.151E+03 -.357E+03   -.205E+02 0.118E+02 0.268E+02
   0.246E+03 0.171E+03 -.228E+03   -.246E+03 -.196E+03 0.255E+03   0.366E+00 0.250E+02 -.275E+02
   0.380E+02 0.113E+03 0.252E+03   -.162E+02 -.124E+03 -.271E+03   -.218E+02 0.104E+02 0.192E+02
   0.123E+03 0.762E+01 -.320E+03   -.121E+03 -.292E+02 0.346E+03   -.217E+01 0.217E+02 -.265E+02
   -.112E+03 0.207E+02 0.274E+03   0.108E+03 0.284E+01 -.297E+03   0.482E+01 -.236E+02 0.234E+02
   -.149E+03 -.138E+03 0.350E+03   0.170E+03 0.124E+03 -.378E+03   -.210E+02 0.142E+02 0.284E+02
   -.213E+03 -.157E+03 -.370E+03   0.223E+03 0.156E+03 0.394E+03   -.955E+01 0.125E+01 -.245E+02
   0.155E+03 0.272E+03 0.316E+03   -.144E+03 -.290E+03 -.336E+03   -.111E+02 0.174E+02 0.201E+02
   0.128E+03 0.638E+02 0.509E+03   -.132E+03 -.731E+02 -.535E+03   0.410E+01 0.923E+01 0.258E+02
   -.161E+03 -.997E+02 -.398E+03   0.166E+03 0.806E+02 0.419E+03   -.504E+01 0.192E+02 -.214E+02
   0.138E+03 0.433E+02 0.510E+03   -.143E+03 -.503E+02 -.536E+03   0.548E+01 0.698E+01 0.265E+02
   0.475E+02 -.875E+02 0.350E+03   -.613E+02 0.723E+02 -.377E+03   0.139E+02 0.152E+02 0.274E+02
   -.102E+03 0.128E+03 -.257E+03   0.121E+03 -.112E+03 0.273E+03   -.197E+02 -.153E+02 -.159E+02
   -.333E+03 -.469E+01 -.303E+03   0.343E+03 -.145E+02 0.326E+03   -.103E+02 0.192E+02 -.228E+02
   0.322E+02 -.375E+02 0.563E+02   -.274E+02 0.285E+02 -.331E+02   -.479E+01 0.904E+01 -.233E+02
   0.248E+02 -.406E+01 -.112E+00   -.189E+02 -.503E+01 -.284E+01   -.586E+01 0.911E+01 0.296E+01
   0.185E+03 0.228E+03 0.398E+02   -.195E+03 -.237E+03 -.128E+02   0.103E+02 0.862E+01 -.271E+02
   -.200E+03 -.180E+03 -.746E+02   0.210E+03 0.186E+03 0.485E+02   -.104E+02 -.675E+01 0.262E+02
   0.171E+03 0.211E+03 0.105E+03   -.180E+03 -.215E+03 -.793E+02   0.816E+01 0.388E+01 -.253E+02
   0.139E+03 0.157E+03 0.493E+02   -.151E+03 -.166E+03 -.255E+02   0.120E+02 0.890E+01 -.238E+02
   -.255E+03 -.247E+02 0.412E+02   0.276E+03 0.277E+02 -.213E+02   -.209E+02 -.305E+01 -.199E+02
   -.256E+03 -.514E+02 -.261E+02   0.263E+03 0.557E+02 -.250E+01   -.704E+01 -.429E+01 0.287E+02
   0.219E+00 -.325E+02 0.735E+02   0.503E+01 0.215E+02 -.732E+02   -.528E+01 0.111E+02 -.332E+00
   0.136E+03 0.500E+02 -.698E+02   -.128E+03 -.512E+02 0.435E+02   -.769E+01 0.126E+01 0.264E+02
   -.141E+02 0.300E+03 -.164E+02   0.235E+02 -.315E+03 0.186E+02   -.944E+01 0.149E+02 -.219E+01
   0.207E+03 0.664E+02 0.187E+02   -.205E+03 -.667E+02 -.448E+02   -.248E+01 0.292E+00 0.262E+02
   0.101E+03 0.625E+01 -.543E+02   -.985E+02 -.707E+01 0.293E+02   -.282E+01 0.818E+00 0.250E+02
   -.148E+03 0.255E+03 -.667E+02   0.157E+03 -.278E+03 0.453E+02   -.860E+01 0.230E+02 0.214E+02
   -.223E+03 0.298E+03 0.177E+02   0.234E+03 -.314E+03 -.181E+02   -.110E+02 0.163E+02 0.408E+00
   -.123E+03 -.128E+03 0.280E+02   0.121E+03 0.124E+03 -.108E+01   0.139E+01 0.423E+01 -.270E+02
   -.472E+02 -.100E+03 -.106E+03   0.467E+02 0.101E+03 0.835E+02   0.511E+00 -.115E+01 0.226E+02
   -.138E+03 -.128E+03 0.908E+02   0.136E+03 0.124E+03 -.624E+02   0.178E+01 0.445E+01 -.284E+02
 -----------------------------------------------------------------------------------------------
   -.692E+01 0.187E+02 0.392E+01   0.122E-11 0.583E-12 0.136E-11   0.701E+01 -.187E+02 -.396E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99172      5.31700      8.79022         0.049626     -0.020886      0.010638
     -1.50717     10.49599     10.44248         0.007622      0.005706      0.000500
      5.38992      6.66327      6.00173        -0.004883     -0.022263     -0.000654
      1.73185      5.45141     10.37454        -0.012761     -0.012113      0.008369
      8.54871      1.56066      6.10475        -0.001415     -0.017516      0.013835
     -1.42346     10.72002      7.28123        -0.000195      0.025302     -0.017624
      5.38844      6.60934      2.83270         0.000158     -0.001655     -0.000849
      1.49403      5.47486      7.24177         0.009788      0.004910     -0.002612
      8.51571      1.42428      2.99054         0.030494      0.015243     -0.009964
     -1.44338      2.69108      1.58060        -0.000586     -0.023740      0.019144
     -1.41185      5.42026     10.49889        -0.051161     -0.021908      0.006787
      3.00762      8.22259      7.14103        -0.009636      0.011127      0.003978
      5.41617      1.53843      6.22423         0.006438      0.032608     -0.045002
     10.87948      0.18347     11.74525        -0.006211      0.025223      0.028645
     10.03199      4.17338      2.79590         0.000626      0.019713     -0.021544
     -2.94734      8.12122      7.12389        -0.006330     -0.046888     -0.014493
      4.05649      3.92557      2.74311         0.001049     -0.010451      0.006415
      5.27800      9.40795      1.65925        -0.035560      0.029768      0.006678
     -3.69679     11.92958      1.52493        -0.004587     -0.033862      0.016201
      1.48689     10.80796     10.61959        -0.000716     -0.008281      0.001320
      8.50849      9.31083     11.80288         0.018061      0.026138     -0.000676
      1.73028      2.76039     11.70072        -0.004698     -0.031601     -0.008975
      8.42981      6.72321      6.20997        -0.023054     -0.018591     -0.006896
     -1.52004      5.35219      7.27514         0.020905     -0.006594     -0.006241
      8.45754      9.32512      1.62695        -0.018113     -0.019825     -0.002813
     -3.78663     12.01653     11.64830         0.002003     -0.005285      0.021501
      5.48512      1.21134      2.99265         0.011990     -0.007820     -0.017798
      5.38646      9.43573     11.72990        -0.009920     -0.005303      0.009242
      3.13588      8.17811     10.36770         0.008136      0.009969     -0.018404
     10.10792      4.13139      6.05971         0.002310     -0.023759      0.007493
     -1.28939      2.63535     11.63934        -0.001611     -0.028795      0.016404
      1.57172     10.89444      7.35604        -0.010467      0.000952      0.011346
     -3.04673      7.95648     10.36687         0.016957      0.003710      0.007295
      1.58248      2.53000      1.66395        -0.000647      0.011089     -0.002073
     10.85775      0.12167      1.72806        -0.005360      0.006064     -0.044589
      8.38125      6.71619      2.94462         0.006610      0.001136     -0.012677
      3.79107      4.08475      5.98145        -0.003812      0.024070      0.012612
     11.66756      1.25981      2.31825        -0.003500     -0.017979      0.006196
     -2.24710      9.13500     11.01809        -0.024226      0.033998      0.014946
      0.22725      5.83882     10.73723        -0.006824      0.040906      0.039486
     -1.97813      6.65427      6.69461         0.039893     -0.027476     -0.067830
      1.81207      6.97903      6.86781         0.038204     -0.032701     -0.054213
      7.07648      2.01015      6.46486         0.009037     -0.007454      0.026976
      4.90077     10.75883     11.20297         0.019740      0.001408     -0.051885
      7.01890      9.68440      1.92903        -0.017297      0.004641      0.011042
     -4.84751     10.92164     11.49901         0.007098      0.005893      0.001947
      8.86075      2.90198      2.56539        -0.011744      0.031669     -0.030124
      4.59997      5.26951      6.58520        -0.026085      0.031405      0.039801
      5.03966      2.52362      2.35672        -0.015301     -0.022095     -0.007130
      2.26168      9.22402     11.00485         0.016019      0.003952     -0.005480
      0.16414     10.81933      6.73029        -0.007857      0.009326     -0.017352
      9.24739      5.18582      6.69305         0.003244     -0.054300      0.022274
      0.11966      2.57974     11.03398        -0.025654      0.041973     -0.004548
      2.17762      1.17957      2.09705        -0.000738     -0.007725      0.030089
      6.99107      6.66096      2.29830        -0.013300      0.010981     -0.001066
     11.54272      4.06942      2.08351         0.005416     -0.000779     -0.002063
     -2.58015     11.70517     10.73457        -0.005407      0.004243      0.004183
     -1.93938      3.97938     11.29814         0.041765     -0.020919      0.005322
     -2.31932      4.16286      6.57839        -0.008272      0.015037     -0.005412
      4.46809      7.91108      6.31831        -0.035121     -0.063376      0.012646
      4.87369      0.15230      7.05511         0.025488      0.048107     -0.019117
      4.58981      8.26327     11.00882         0.015653     -0.003315      0.006229
      4.75609      8.01128      2.46387        -0.016600     -0.015621      0.019393
      4.74360      0.02711      2.38135        -0.034286      0.030462      0.009739
     -4.52807      7.98424      6.59133        -0.064276      0.020776     -0.015872
      2.37544      4.24877     11.17557         0.002185     -0.035586     -0.012103
      2.43159      3.66296      2.22272        -0.008736      0.055698     -0.042956
      9.29705      0.09607     11.21639        -0.007944     -0.000929     -0.009832
      8.94695      8.16507      2.58955        -0.028402     -0.015655      0.013229
      9.07601      0.28937      7.00635         0.022279     -0.017718     -0.031392
      2.30465      4.34896      6.33772         0.004517      0.016983     -0.001028
     -4.51530      8.15701     10.72589         0.011187      0.012491      0.040204
      9.36845      0.27898      2.17632         0.021581      0.028307      0.004906
      0.18149      2.65076      2.22509        -0.019171     -0.002271      0.021674
     -0.14065     10.70573     11.18233         0.009047      0.011692      0.020983
     -2.53001      6.67441     10.98576         0.001512     -0.007269      0.024650
     -0.06374      5.05321      6.85917         0.021855      0.019343      0.020594
      2.43780      9.83354      6.71220        -0.011624     -0.000778      0.009449
      4.26624      2.81431      6.64001        -0.018493      0.020506      0.018361
      6.83336      9.18222     11.36333         0.002688     -0.007713      0.011097
      4.41960     10.78953      2.26333        -0.021294      0.037723      0.008308
      2.61030      1.33978     11.18071         0.001891     -0.014029     -0.023707
      9.28345      5.70695      2.30053         0.027181      0.022543      0.008374
      6.79665      6.63829      6.71917        -0.015602      0.005063      0.021656
      6.97634      0.99230      2.63341         0.022539      0.005923     -0.010957
     -2.09210      9.49190      6.55108         0.018223     -0.001401     -0.038180
      2.67590      6.77406     10.74756         0.013433      0.011454     -0.029925
      4.72680      5.35863      2.12342         0.003288     -0.001915      0.013883
     11.77127      1.55017     11.13499         0.002068     -0.007152     -0.017981
     -4.49362     10.41559      1.85488        -0.005036     -0.034101      0.023519
      9.66008      2.72116      6.49956        -0.025671      0.009248      0.028501
     -1.19221      2.46215     13.14445         0.013314      0.008688      0.018008
     -1.33583     10.39730      8.86495         0.008530     -0.019928     -0.004053
     -1.70078      5.19279      8.75588         0.030920     -0.030332      0.006139
      3.30238      8.33621      8.88295        -0.026963     -0.008485     -0.025990
      5.29771      1.24441      4.49065         0.017503     -0.008022     -0.012523
      5.14278      9.26855     13.21230         0.049615      0.007982      0.024438
      3.63367      0.06050     13.10029        -0.038015      0.022325      0.026673
     10.22063      4.23974      4.57514         0.012026      0.018978      0.001870
      5.50720      6.38442      4.42089        -0.009487      0.010599     -0.004229
     -2.83727      7.98503      8.88075         0.018805      0.008331      0.004396
      1.80496      5.15403      8.77431         0.019353     -0.026971     -0.003569
      3.93562      4.03162      4.49136        -0.000507     -0.014766     -0.003822
     10.90884      0.10724      0.21947        -0.004118     -0.000196     -0.043745
      8.61777      8.81408      0.20533        -0.008652     -0.005467     -0.003026
      8.76372      1.15258      4.56614        -0.026705      0.031150      0.013348
      1.50685     10.76782      8.84727         0.007598     -0.022120      0.008493
      1.58414      2.60004      0.14716         0.017676     -0.037084     -0.006324
      8.35320      6.61331      4.43262         0.009484      0.008232     -0.010110
 -----------------------------------------------------------------------------------
    total drift:                                0.094002     -0.018599     -0.034354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.12034666 eV

  energy  without entropy=    -1006.12034666  energy(sigma->0) =    -1006.12034666
 
 d Force = 0.1588837E-02[ 0.141E-02, 0.177E-02]  d Energy = 0.1724840E-02-0.136E-03
 d Force = 0.2786355E+01[ 0.279E+01, 0.279E+01]  d Ewald  = 0.3389731E+01-0.603E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3253: real time      2.3319


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.01589      0.00540      0.06953
      0.00533      0.20265      0.01745
      0.06971      0.01504     -0.65493
  FORCES: max atom, RMS     0.083351    0.035922
  FORCE total and by dimension    0.375038    0.067830
  Stress total and by dimension    0.693208    0.654933
 Conjugate gradient step on ions:
 trial-energy change:   -0.001725  1 .order   -0.001652   -0.001830   -0.001473
  (g-gl).g = 0.286E-02      g.g   = 0.112E-01  gl.gl    = 0.198E-01
 g(Force)  = 0.110E-01   g(Stress)= 0.206E-03 ortho     =-0.135E-03
 gamma     =   0.14421
 trial     =   0.16345
 opt step  =   0.65381  (harmonic =   0.83688) maximal distance =0.00330833
 next E    = -1006.123308   (d E  =  -0.00469)


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time    442.8712: real time    444.1874
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54574. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6662. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6714.016
                            User time (sec):     6661.731
                          System time (sec):       52.285
                         Elapsed time (sec):     6734.472
  
                   Maximum memory used (kb):      369708.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6770705
                          Major page faults:            0
                 Voluntary context switches:       102717
