 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.06  15:05:15
 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  0.540  0.780  0.989-  50 2.20
   2  0.321  0.872  0.785-  75 1.57  93 1.59  57 1.64  39 1.65
   3  0.660  0.552  0.451-  84 1.58  60 1.58 100 1.62  48 1.68
   4  0.347  0.449  0.774-  66 1.58  40 1.59 102 1.62  87 1.68   8 3.12
   5  0.677  0.125  0.455-  43 1.58 106 1.61  70 1.65  91 1.66   9 3.11
   6  0.338  0.891  0.547-  86 1.58  61 1.58  93 1.62  51 1.69
   7  0.660  0.549  0.212-  63 1.58  88 1.58 100 1.61  55 1.69
   8  0.334  0.453  0.541-  42 1.58 102 1.60  71 1.65  77 1.66   4 3.12
   9  0.669  0.113  0.222-  47 1.58 106 1.62  85 1.64  73 1.64   5 3.11
  10  0.008  0.224  0.119-  56 1.68  74 1.75  92 1.75  38 1.78
  11  0.119  0.449  0.786-  40 1.72  58 1.73  76 1.75  94 1.77
  12  0.553  0.681  0.534-  60 1.70  42 1.74  78 1.76  95 1.78
  13  0.451  0.127  0.465-  61 1.71  43 1.75  96 1.76  79 1.77
  14  0.784  0.011  0.880-  68 1.67  89 1.74 104 1.75  44 1.80
  15  0.892  0.343  0.204-  56 1.67  47 1.74  83 1.77  99 1.80
  16  0.122  0.674  0.536-  65 1.68  86 1.71 101 1.77  41 1.82
  17  0.454  0.325  0.208-  88 1.70  67 1.73 103 1.74  49 1.77
  18  0.769  0.780  0.120-  63 1.69  81 1.73  97 1.75  45 1.79
  19  0.229  0.991  0.114-  54 1.73  64 1.74  98 1.74  90 1.74
  20  0.549  0.896  0.795-  68 1.67  75 1.72 107 1.76  50 1.83
  21  0.990  0.768  0.883-  72 1.73  80 1.74  46 1.75 105 1.75
  22  0.233  0.227  0.881-  66 1.71 108 1.73  53 1.75  82 1.75
  23  0.880  0.555  0.463-  65 1.67  84 1.71 109 1.79  52 1.81
  24  0.109  0.443  0.547-  41 1.50  94 1.50  77 1.54  59 1.59
  25  0.993  0.772  0.117-  90 1.51  45 1.51 105 1.52  69 1.58
  26  0.220  0.996  0.879-  82 1.50  98 1.52  46 1.53  57 1.55
  27  0.443  0.099  0.224-  96 1.51  64 1.52  49 1.52  85 1.55
  28  0.775  0.781  0.878-  44 1.50  97 1.51  80 1.51  62 1.60
  29  0.560  0.675  0.777-  95 1.50  87 1.52  50 1.53  62 1.58
  30  0.895  0.339  0.449-  99 1.49  52 1.50  91 1.55  59 1.60
  31  0.011  0.217  0.877-  92 1.52  89 1.52  58 1.53  53 1.53
  32  0.560  0.903  0.551- 107 1.50  78 1.51  51 1.54  70 1.56
  33  0.107  0.660  0.781- 101 1.50  76 1.51  72 1.52  39 1.57
  34  0.220  0.211  0.124-  74 1.51 108 1.52  67 1.52  54 1.54
  35  0.786  0.008  0.124- 104 1.51  38 1.52  81 1.52  73 1.56
  36  0.879  0.556  0.217- 109 1.49  83 1.50  55 1.53  69 1.59
  37  0.442  0.339  0.450- 103 1.50  79 1.51  48 1.54  71 1.56
  38  0.890  0.102  0.169-  35 1.52  10 1.78
  39  0.212  0.759  0.829-  33 1.57   2 1.65
  40  0.255  0.483  0.797-   4 1.59  11 1.72
  41  0.134  0.552  0.504-  24 1.50  16 1.82
  42  0.416  0.579  0.510-   8 1.58  12 1.74
  43  0.589  0.163  0.481-   5 1.58  13 1.75
  44  0.795  0.892  0.842-  28 1.50  14 1.80
  45  0.905  0.803  0.143-  25 1.51  18 1.79
  46  0.099  0.905  0.867-  26 1.53  21 1.75
  47  0.755  0.237  0.190-   9 1.58  15 1.74
  48  0.544  0.440  0.495-  37 1.54   3 1.68
  49  0.468  0.209  0.176-  27 1.52  17 1.77
  50  0.537  0.761  0.825-  29 1.53  20 1.83   1 2.20
  51  0.456  0.898  0.505-  32 1.54   6 1.69
  52  0.876  0.426  0.496-  30 1.50  23 1.81
  53  0.110  0.211  0.832-  31 1.53  22 1.75
  54  0.203  0.096  0.149-  34 1.54  19 1.73
  55  0.777  0.552  0.170-  36 1.53   7 1.69
  56  0.996  0.335  0.148-  15 1.67  10 1.68
  57  0.295  0.973  0.807-  26 1.55   2 1.64
  58  0.024  0.330  0.851-  31 1.53  11 1.73
  59  0.005  0.345  0.493-  24 1.59  30 1.60
  60  0.648  0.657  0.475-   3 1.58  12 1.70
  61  0.354  0.011  0.529-   6 1.58  13 1.71
  62  0.668  0.685  0.824-  29 1.58  28 1.60
  63  0.673  0.666  0.182-   7 1.58  18 1.69
  64  0.341  0.001  0.179-  27 1.52  19 1.74
  65  0.002  0.661  0.499-  23 1.67  16 1.68
  66  0.341  0.348  0.834-   4 1.58  22 1.71
  67  0.325  0.301  0.172-  34 1.52  17 1.73
  68  0.667  0.001  0.837-  20 1.67  14 1.67
  69  0.981  0.675  0.187-  25 1.58  36 1.59
  70  0.661  0.019  0.524-  32 1.56   5 1.65
  71  0.342  0.358  0.472-  37 1.56   8 1.65
  72  0.008  0.674  0.810-  33 1.52  21 1.73
  73  0.684  0.020  0.159-  35 1.56   9 1.64
  74  0.122  0.219  0.166-  34 1.51  10 1.75
  75  0.428  0.888  0.839-   2 1.57  20 1.72
  76  0.094  0.554  0.827-  33 1.51  11 1.75
  77  0.202  0.417  0.521-  24 1.54   8 1.66
  78  0.578  0.815  0.503-  32 1.51  12 1.76
  79  0.424  0.234  0.501-  37 1.51  13 1.77
  80  0.867  0.759  0.844-  28 1.51  21 1.74
  81  0.767  0.897  0.163-  35 1.52  18 1.73
  82  0.237  0.107  0.846-  26 1.50  22 1.75
  83  0.900  0.471  0.169-  36 1.50  15 1.77
  84  0.760  0.548  0.503-   3 1.58  23 1.71
  85  0.541  0.079  0.199-  27 1.55   9 1.64
  86  0.240  0.789  0.493-   6 1.58  16 1.71
  87  0.471  0.557  0.806-  29 1.52   4 1.68
  88  0.561  0.445  0.160-   7 1.58  17 1.70
  89  0.904  0.126  0.833-  31 1.52  14 1.74
  90  0.108  0.865  0.139-  25 1.51  19 1.74
  91  0.805  0.222  0.483-  30 1.55   5 1.66
  92  0.010  0.202  0.990-  31 1.52  10 1.75
  93  0.330  0.864  0.666-   2 1.59   6 1.62
  94  0.082  0.427  0.658-  24 1.50  11 1.77
  95  0.577  0.688  0.665-  29 1.50  12 1.78
  96  0.428  0.101  0.336-  27 1.51  13 1.76
  97  0.754  0.762  0.990-  28 1.51  18 1.75
  98  0.257  0.996  0.986-  26 1.52  19 1.74
  99  0.909  0.348  0.337-  30 1.49  15 1.80
 100  0.659  0.532  0.331-   7 1.61   3 1.62
 101  0.124  0.663  0.669-  33 1.50  16 1.77
 102  0.352  0.429  0.654-   8 1.60   4 1.62
 103  0.452  0.331  0.338-  37 1.50  17 1.74
 104  0.791  0.011  0.011-  35 1.51  14 1.75
 105  0.982  0.731  0.009-  25 1.52  21 1.75
 106  0.677  0.090  0.340-   5 1.61   9 1.62
 107  0.549  0.891  0.663-  32 1.50  20 1.76
 108  0.231  0.228  0.011-  34 1.52  22 1.73
 109  0.874  0.550  0.329-  36 1.49  23 1.79
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.8832275633
 B/A-ratio  =     0.9981090189
 C/A-ratio  =     0.9601942089
 COS(alpha) =     0.0006388115
 COS(beta)  =     0.0129725302
 COS(gamma) =     0.4970088772
  
  Lattice vectors:
  
 A1 = ( -13.8829405066,  -0.0322298074,  -0.0832568613)
 A2 = (  -6.9150302550,  12.0082504596,  -0.0048682226)
 A3 = (  -0.0928792909,  -0.0490625211, -13.3301808518)


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 :    2225.1252

  direct lattice vectors                    reciprocal lattice vectors
    13.882940507  0.032229807  0.083256861     0.071938598  0.041426051 -0.000653710
    -6.915030255 12.008250460 -0.004868223    -0.000191245  0.083165825 -0.000304764
     0.092879291  0.049062521 13.330180852    -0.000449380 -0.000228364  0.075021709

  length of vectors
    13.883227563 13.856974642 13.330594707     0.083016305  0.083166603  0.075023402

  position of ions in fractional coordinates (direct lattice)
     0.540156000  0.780329562  0.988920651
     0.321372357  0.871797470  0.784561987
     0.659909512  0.551528897  0.450723771
     0.347486255  0.449097453  0.774083475
     0.676743888  0.124758711  0.454808854
     0.337713281  0.891171320  0.546920834
     0.660154797  0.549316657  0.211802808
     0.333834053  0.453264934  0.540945463
     0.669428160  0.113402411  0.221959483
     0.007512753  0.223559784  0.119024247
     0.118508068  0.448515896  0.786001265
     0.552647454  0.680814272  0.533558354
     0.450826710  0.126778852  0.464999409
     0.784458045  0.010999791  0.879784440
     0.891534444  0.343062812  0.203724017
     0.122341658  0.673853163  0.536335643
     0.453824609  0.325064734  0.207733252
     0.768681207  0.779992958  0.119875069
     0.228539405  0.990548579  0.113578341
     0.548673610  0.895613558  0.795188507
     0.990482107  0.767803802  0.882564755
     0.232815389  0.227024031  0.881018278
     0.880348032  0.554843168  0.463266028
     0.108850089  0.442630931  0.547386600
     0.993096086  0.772414707  0.116669458
     0.219808352  0.995640911  0.878639451
     0.443212557  0.098981981  0.223918809
     0.775368183  0.780664628  0.878146501
     0.559650909  0.674574141  0.776644725
     0.895220466  0.338886337  0.448593574
     0.011281280  0.217268251  0.877309157
     0.559831753  0.903025408  0.551174925
     0.107015698  0.659763831  0.780544860
     0.219657561  0.211304015  0.123617868
     0.785631808  0.008146515  0.123795827
     0.879074841  0.555929121  0.217411659
     0.441696269  0.339147315  0.449914488
     0.889949415  0.102299271  0.168688793
     0.211689257  0.758906166  0.828861391
     0.255049605  0.482820875  0.796629560
     0.133637622  0.552466870  0.503792926
     0.416168821  0.578517749  0.510379192
     0.589449213  0.162894056  0.481267486
     0.794722796  0.891792813  0.842353067
     0.905318233  0.802783323  0.143099987
     0.098576115  0.904701819  0.866753405
     0.754636101  0.236805734  0.189517202
     0.543890841  0.439798920  0.494569151
     0.467640862  0.208791077  0.175999494
     0.536861431  0.761063883  0.825221357
     0.456312642  0.898199047  0.505352730
     0.875859419  0.426025285  0.496212149
     0.109638265  0.210534766  0.831527651
     0.203277505  0.095891791  0.149123140
     0.777081780  0.552307819  0.170420408
     0.996388746  0.335469193  0.148451207
     0.295258120  0.973161445  0.807405317
     0.023551462  0.330414991  0.851391383
     0.004734485  0.345369768  0.492695385
     0.648106989  0.657193553  0.474991353
     0.354191759  0.011380869  0.528734048
     0.668261617  0.684903919  0.824251568
     0.672718265  0.665637561  0.182398888
     0.340954792  0.001480956  0.178718152
     0.001745264  0.661230814  0.499253208
     0.340661627  0.347518533  0.834193318
     0.324985385  0.301323012  0.171521402
     0.667344099  0.001400208  0.836780997
     0.980552069  0.674857107  0.187169283
     0.660555026  0.019330976  0.524409337
     0.341750087  0.357929131  0.472409719
     0.008495247  0.674248197  0.809984990
     0.684230039  0.019569363  0.159226457
     0.122091654  0.219237031  0.165937442
     0.428110056  0.888288777  0.839142427
     0.093575411  0.553942957  0.826947115
     0.202310075  0.416971277  0.521072292
     0.578438415  0.814929216  0.502637179
     0.424044655  0.234217461  0.501019870
     0.867154544  0.758912663  0.844057586
     0.766722729  0.896985923  0.162662031
     0.236550103  0.107013972  0.846464131
     0.900390576  0.470515259  0.168907694
     0.759605884  0.547951522  0.502934208
     0.540749049  0.078595343  0.198525888
     0.239589984  0.789175026  0.492717323
     0.470527818  0.557069821  0.806141463
     0.560541507  0.445199162  0.160040999
     0.904401454  0.125797180  0.832717096
     0.108483442  0.864726276  0.139183771
     0.804667634  0.221583101  0.483005611
     0.009738528  0.202113428  0.990118634
     0.330072024  0.864194356  0.665930934
     0.082078892  0.427332123  0.657828975
     0.576513043  0.688027903  0.665214734
     0.428128304  0.101111689  0.336079657
     0.754044013  0.762039408  0.989580562
     0.257123553  0.995592067  0.985544243
     0.908897110  0.348107593  0.337233157
     0.659100521  0.531623724  0.331194645
     0.123903770  0.662893155  0.668828441
     0.351882188  0.428918262  0.654482498
     0.451822992  0.331413658  0.338371414
     0.791313865  0.011371335  0.010578143
     0.982038094  0.731284744  0.009268527
     0.676846755  0.090007339  0.339850739
     0.548659775  0.890613168  0.663123477
     0.230558490  0.228104040  0.010612933
     0.874430446  0.549818273  0.329202229

  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)
     0.071938598  0.041426051 -0.000653710     1.000000000 -0.000000000  0.000000000
    -0.000191245  0.083165825 -0.000304764    -0.000000000  1.000000000 -0.000000000
    -0.000449380 -0.000228364  0.075021709    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083016305  0.083166603  0.075023402

  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 =   2640   max aug-charges    IRDMAX=   9553
   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  10.06, 10.08,  9.98 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.12, 20.16, 19.95 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.73 27.68 26.62*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=  -0.440E-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       137.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.149851  2.172903 17.989034  1.322157
  Thomas-Fermi vector in A             =   2.286518
 
 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 :     2225.13
      direct lattice vectors                 reciprocal lattice vectors
    13.882940507  0.032229807  0.083256861     0.071938598  0.041426051 -0.000653710
    -6.915030255 12.008250460 -0.004868223    -0.000191245  0.083165825 -0.000304764
     0.092879291  0.049062521 13.330180852    -0.000449380 -0.000228364  0.075021709

  length of vectors
    13.883227563 13.856974642 13.330594707     0.083016305  0.083166603  0.075023402


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2228.85
      direct lattice vectors                 reciprocal lattice vectors
    13.883120541  0.031453210  0.079885343     0.071939723  0.041424713 -0.000635756
    -6.915800728 12.010197821 -0.002812225    -0.000186627  0.083155038 -0.000307002
     0.089485591  0.049489943 13.350518707    -0.000430504 -0.000230356  0.074907196

  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) 
   0.54015600  0.78032956  0.98892065
   0.32137236  0.87179747  0.78456199
   0.65990951  0.55152890  0.45072377
   0.34748626  0.44909745  0.77408348
   0.67674389  0.12475871  0.45480885
   0.33771328  0.89117132  0.54692083
   0.66015480  0.54931666  0.21180281
   0.33383405  0.45326493  0.54094546
   0.66942816  0.11340241  0.22195948
   0.00751275  0.22355978  0.11902425
   0.11850807  0.44851590  0.78600126
   0.55264745  0.68081427  0.53355835
   0.45082671  0.12677885  0.46499941
   0.78445804  0.01099979  0.87978444
   0.89153444  0.34306281  0.20372402
   0.12234166  0.67385316  0.53633564
   0.45382461  0.32506473  0.20773325
   0.76868121  0.77999296  0.11987507
   0.22853940  0.99054858  0.11357834
   0.54867361  0.89561356  0.79518851
   0.99048211  0.76780380  0.88256475
   0.23281539  0.22702403  0.88101828
   0.88034803  0.55484317  0.46326603
   0.10885009  0.44263093  0.54738660
   0.99309609  0.77241471  0.11666946
   0.21980835  0.99564091  0.87863945
   0.44321256  0.09898198  0.22391881
   0.77536818  0.78066463  0.87814650
   0.55965091  0.67457414  0.77664472
   0.89522047  0.33888634  0.44859357
   0.01128128  0.21726825  0.87730916
   0.55983175  0.90302541  0.55117493
   0.10701570  0.65976383  0.78054486
   0.21965756  0.21130401  0.12361787
   0.78563181  0.00814651  0.12379583
   0.87907484  0.55592912  0.21741166
   0.44169627  0.33914732  0.44991449
   0.88994941  0.10229927  0.16868879
   0.21168926  0.75890617  0.82886139
   0.25504961  0.48282087  0.79662956
   0.13363762  0.55246687  0.50379293
   0.41616882  0.57851775  0.51037919
   0.58944921  0.16289406  0.48126749
   0.79472280  0.89179281  0.84235307
   0.90531823  0.80278332  0.14309999
   0.09857612  0.90470182  0.86675340
   0.75463610  0.23680573  0.18951720
   0.54389084  0.43979892  0.49456915
   0.46764086  0.20879108  0.17599949
   0.53686143  0.76106388  0.82522136
   0.45631264  0.89819905  0.50535273
   0.87585942  0.42602528  0.49621215
   0.10963827  0.21053477  0.83152765
   0.20327750  0.09589179  0.14912314
   0.77708178  0.55230782  0.17042041
   0.99638875  0.33546919  0.14845121
   0.29525812  0.97316145  0.80740532
   0.02355146  0.33041499  0.85139138
   0.00473448  0.34536977  0.49269538
   0.64810699  0.65719355  0.47499135
   0.35419176  0.01138087  0.52873405
   0.66826162  0.68490392  0.82425157
   0.67271827  0.66563756  0.18239889
   0.34095479  0.00148096  0.17871815
   0.00174526  0.66123081  0.49925321
   0.34066163  0.34751853  0.83419332
   0.32498538  0.30132301  0.17152140
   0.66734410  0.00140021  0.83678100
   0.98055207  0.67485711  0.18716928
   0.66055503  0.01933098  0.52440934
   0.34175009  0.35792913  0.47240972
   0.00849525  0.67424820  0.80998499
   0.68423004  0.01956936  0.15922646
   0.12209165  0.21923703  0.16593744
   0.42811006  0.88828878  0.83914243
   0.09357541  0.55394296  0.82694712
   0.20231007  0.41697128  0.52107229
   0.57843842  0.81492922  0.50263718
   0.42404466  0.23421746  0.50101987
   0.86715454  0.75891266  0.84405759
   0.76672273  0.89698592  0.16266203
   0.23655010  0.10701397  0.84646413
   0.90039058  0.47051526  0.16890769
   0.75960588  0.54795152  0.50293421
   0.54074905  0.07859534  0.19852589
   0.23958998  0.78917503  0.49271732
   0.47052782  0.55706982  0.80614146
   0.56054151  0.44519916  0.16004100
   0.90440145  0.12579718  0.83271710
   0.10848344  0.86472628  0.13918377
   0.80466763  0.22158310  0.48300561
   0.00973853  0.20211343  0.99011863
   0.33007202  0.86419436  0.66593093
   0.08207889  0.42733212  0.65782898
   0.57651304  0.68802790  0.66521473
   0.42812830  0.10111169  0.33607966
   0.75404401  0.76203941  0.98958056
   0.25712355  0.99559207  0.98554424
   0.90889711  0.34810759  0.33723316
   0.65910052  0.53162372  0.33119465
   0.12390377  0.66289316  0.66882844
   0.35188219  0.42891826  0.65448250
   0.45182299  0.33141366  0.33837141
   0.79131387  0.01137133  0.01057814
   0.98203809  0.73128474  0.00926853
   0.67684676  0.09000734  0.33985074
   0.54865977  0.89061317  0.66312348
   0.23055849  0.22810404  0.01061293
   0.87443045  0.54981827  0.32920223
 
 position of ions in cartesian coordinates  (Angst):
   2.19480133  9.43632089 13.22366400
  -1.49404301 10.51761272 10.48086553
   5.38950840  6.66627953  6.06048641
   1.79050486  5.44205260 10.34541703
   8.57472719  1.54225925  6.11842049
  -1.42322563 10.73912617  7.31433215
   5.38602056  6.62800024  2.87565795
   1.55050019  5.48021840  7.23648823
   8.53006565  1.39422999  3.01394247
  -1.43056868  2.69064364  1.58615189
  -1.38325730  5.42827391 10.48522214
   3.01407696  8.21937773  7.15512669
   5.42530961  1.55973631  6.23544345
  10.89623423  0.20053562 11.79294366
  10.02375167  4.15831337  2.78823424
  -2.91143858  8.12205458  7.15635644
   4.07188170  3.92827734  2.80532334
   5.28901447  9.39700662  1.65815715
  -3.66632536 11.90769365  1.52822509
   1.49786478 10.81144952 10.64132741
   8.52338963  9.29520426 11.84347439
   1.74411251  2.77689000 11.76241126
   8.42808988  6.71379818  6.24601384
  -1.49880608  5.34558746  7.30367006
   8.45665899  9.31308065  1.63414675
  -3.75169335 12.00609808 11.72587634
   5.48942759  1.21387109  3.02129684
   5.44763246  9.44249042 11.76660594
   3.17703388  8.15659683 10.39612544
  10.12654824  4.12029393  6.05271695
  -1.26431534  2.65241816 11.69457126
   1.57885564 10.88884057  7.38947514
  -3.00409784  7.96435392 10.41050206
   1.59980074  2.55053606  1.66510786
  10.86204432  0.12921989  1.71559034
   8.38007007  6.71473530  2.96861936
   3.82861682  4.10887563  6.03256469
  11.66337992  1.26539446  2.32224849
  -2.23200569  9.16062405 11.06280230
   0.27610793  5.84513885 10.63810026
  -1.91825004  6.66318501  6.72408753
   1.82458290  6.98543956  6.83527949
   7.10157081  1.99868266  6.46366531
   4.94455216 10.77581318 11.29054341
   7.03049923  9.67622229  1.97901453
  -4.80701066 10.90958823 11.55778249
   8.85665150  2.87724253  2.58797438
   4.55551658  5.32300989  6.63583783
   5.06478037  2.53092250  2.38402296
   2.26708151  9.19683611 11.04134230
   0.17082448 10.82529986  6.77006181
   9.25961430  5.16839252  6.68544500
   0.14347893  2.57248467 11.09251717
   2.17284532  1.16536059  2.00429586
   6.98478338  6.66565707  2.33374349
  11.52681411  4.06779490  2.06020449
  -2.55539869 11.73509582 10.78270360
  -1.87878948  4.01023643 11.34955340
  -2.27675263  4.17161214  6.56643143
   4.49723433  7.93593742  6.38248062
   4.88763250  0.17402089  7.07755397
   4.61786086  8.28647560 11.03972557
   4.75334486  8.02377308  2.48417810
   4.73981346  0.03754096  2.41072490
  -4.50183140  7.96477610  6.65206185
   2.40376322  4.22499667 11.14661841
   2.44402581  3.63725168  2.31200167
   9.33273557  0.07937700 11.20999619
   8.96367288  8.14463916  2.57335272
   9.08547861  0.27914961  7.04537294
   2.31328244  4.33229480  6.32401755
  -4.46927684  8.13655493 10.79467130
   9.37859103  0.26485847  2.17938905
   0.19437263  2.64472947  2.22107378
  -0.12117838 10.72176247 11.21723902
  -2.45462419  6.69547380 11.02844868
  -0.02631343  5.03918106  6.96080168
   2.44185050  9.82917774  6.74443621
   4.31390026  2.85079011  6.71284989
   6.86914639  9.18257315 11.31994228
   4.45678917 10.80392356  2.22778249
   2.62262515  1.33420420 11.30269340
   9.26212957  5.68737152  2.32424322
   6.80317411  6.62909629  6.76477881
   6.98213664  0.97096098  2.69102444
  -2.08519245  9.50850726  6.58411665
   2.75502888  6.74415029 10.78247422
   4.71826322  5.37198120  2.17787706
  11.76320244  1.58060793 11.17495470
  -4.46061191 10.39417481  1.86016716
   9.68376026  2.71045714  6.50446754
  -1.17045955  2.47592025 13.19828732
  -1.33170865 10.42077268  8.90025346
  -1.75441949  5.16643129  8.77373249
   3.30774719  8.31322940  8.91208191
   5.27570422  1.24446189  4.51515499
   5.29073415  9.22361408 13.25035742
  -3.22338163 12.01195923 13.15404353
  10.24231194  4.22600225  4.56935622
   5.50482031  6.42136276  4.46717110
  -2.80165724  7.99699484  8.92269281
   1.97996458  5.19400958  8.75157860
   4.01232394  4.01086173  4.54655611
  10.90811268  0.16257272  0.20683551
   8.57758115  8.81355600  0.20175250
   8.80578486  1.11931924  4.58618577
   1.51998444 10.74492369  8.88089986
   1.62446918  2.74708200  0.15955743
   8.36823194  6.64668975  4.45845094
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74285

 maximum and minimum number of plane-waves per node :      1861     1852

 maximum number of plane-waves:     74285
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   26
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -26


 real space projection operators:
  total allocation   :      43010.66 KBytes
  max/ min on nodes  :       1529.37        926.63


 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    54589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6677. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
     INWAV:  cpu time      2.7713: real time      2.7841
 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          388
 Maximum index for augmentation-charges          473 (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      0.5058: real time      0.5075
    SETDIJ:  cpu time      1.7784: real time      1.7857
    TRIAL :  cpu time      3.3274: real time      3.3388
    CORREC:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.6200: real time      5.6408

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1006124E+04  (-0.1773974E-03)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.1777714 magnetization      -0.0063058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.54291023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31065712
  PAW double counting   =     84684.24903135   -92116.88719319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.51061023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12415364 eV

  energy without entropy =    -1006.12415364  energy(sigma->0) =    -1006.12415364


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




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


    TRIAL :  cpu time      2.3866: real time      2.3923
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.3880: real time      2.3936

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.8857140E-04  (-0.8857158E-04)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.1777714 magnetization      -0.0063058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.54291023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31065712
  PAW double counting   =     84684.24903135   -92116.88719319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.51069880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12424221 eV

  energy without entropy =    -1006.12424221  energy(sigma->0) =    -1006.12424221


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




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


    TRIAL :  cpu time      3.4424: real time      3.4505
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4435: real time      3.4518

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.9881129E-05  (-0.9882015E-05)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.1777714 magnetization      -0.0063058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.54291023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31065712
  PAW double counting   =     84684.24903135   -92116.88719319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.51070868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12425209 eV

  energy without entropy =    -1006.12425209  energy(sigma->0) =    -1006.12425209


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




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


    TRIAL :  cpu time      3.0086: real time      3.0157
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0096: real time      3.0170

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1330656E-05  (-0.1329630E-05)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.1777714 magnetization      -0.0063058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.54291023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31065712
  PAW double counting   =     84684.24903135   -92116.88719319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.51071001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12425342 eV

  energy without entropy =    -1006.12425342  energy(sigma->0) =    -1006.12425342


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




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


    TRIAL :  cpu time      2.2289: real time      2.2342
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      2.3679: real time      2.3736

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.2773741E-06  (-0.2777545E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2003504 magnetization      -0.0058208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.54291023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31065712
  PAW double counting   =     84684.24903135   -92116.88719319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.51071029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12425370 eV

  energy without entropy =    -1006.12425370  energy(sigma->0) =    -1006.12425370


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




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


    POTLOK:  cpu time      0.3917: real time      0.3926
    SETDIJ:  cpu time      1.7907: real time      1.7950
    TRIAL :  cpu time      1.9203: real time      1.9261
    CORREC:  cpu time      3.0988: real time      3.1067
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3409: real time      7.3605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2564394E-03  (-0.2944679E-04)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2009500 magnetization      -0.0057900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.07484998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30334749
  PAW double counting   =     84679.61867642   -92113.15735057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.07120506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12451014 eV

  energy without entropy =    -1006.12451014  energy(sigma->0) =    -1006.12451014


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




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


    POTLOK:  cpu time      0.3968: real time      0.3978
    SETDIJ:  cpu time      1.8822: real time      1.8867
    TRIAL :  cpu time      1.7919: real time      1.7964
    CORREC:  cpu time      3.2636: real time      3.2716
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.4833: real time      7.5016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2922710E-04  (-0.1051332E-05)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2008546 magnetization      -0.0057860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.29634983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31174494
  PAW double counting   =     84679.89682353   -92113.51996916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.77366040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453936 eV

  energy without entropy =    -1006.12453936  energy(sigma->0) =    -1006.12453936


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




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


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8505: real time      1.8549
    TRIAL :  cpu time      1.8298: real time      1.8344
    CORREC:  cpu time      3.1050: real time      3.1126
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3859: real time      7.4041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7345807E-07  (-0.3646379E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2007513 magnetization      -0.0057848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.31984832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31256200
  PAW double counting   =     84679.93179897   -92113.55579037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.75013328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453944 eV

  energy without entropy =    -1006.12453944  energy(sigma->0) =    -1006.12453944


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




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


    POTLOK:  cpu time      0.4036: real time      0.4046
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      1.7769: real time      1.7814
    CORREC:  cpu time      3.1096: real time      3.1172
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3009: real time      7.3188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2443994E-06  (-0.2582422E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2006626 magnetization      -0.0057841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.32633016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31274895
  PAW double counting   =     84679.94429125   -92113.56457466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.74754612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453919 eV

  energy without entropy =    -1006.12453919  energy(sigma->0) =    -1006.12453919


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




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


    POTLOK:  cpu time      0.3971: real time      0.3980
    SETDIJ:  cpu time      1.8777: real time      1.8821
    TRIAL :  cpu time      1.8570: real time      1.8616
    CORREC:  cpu time      3.1942: real time      3.2020
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.4640: real time      7.4825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2321176E-06  (-0.2003960E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2005860 magnetization      -0.0057837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33032886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31285021
  PAW double counting   =     84679.95305480   -92113.56976068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.74722600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453896 eV

  energy without entropy =    -1006.12453896  energy(sigma->0) =    -1006.12453896


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




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


    POTLOK:  cpu time      0.3976: real time      0.3986
    SETDIJ:  cpu time      1.8782: real time      1.8826
    TRIAL :  cpu time      1.7792: real time      1.7836
    CORREC:  cpu time      3.2811: real time      3.2891
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.4790: real time      7.4975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2071611E-06  (-0.1636052E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2005195 magnetization      -0.0057834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33302450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31290847
  PAW double counting   =     84679.95973098   -92113.57314894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.74787632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453875 eV

  energy without entropy =    -1006.12453875  energy(sigma->0) =    -1006.12453875


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




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


    POTLOK:  cpu time      0.4769: real time      0.4781
    SETDIJ:  cpu time      1.8663: real time      1.8707
    TRIAL :  cpu time      1.7205: real time      1.7248
    CORREC:  cpu time      3.1090: real time      3.1166
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3110: real time      7.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1824810E-06  (-0.1379702E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2004615 magnetization      -0.0057834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33496038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31294305
  PAW double counting   =     84679.96509650   -92113.57554722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.74894207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453857 eV

  energy without entropy =    -1006.12453857  energy(sigma->0) =    -1006.12453857


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




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


    POTLOK:  cpu time      0.4067: real time      0.4076
    SETDIJ:  cpu time      1.8668: real time      1.8712
    TRIAL :  cpu time      1.7777: real time      1.7821
    CORREC:  cpu time      3.1608: real time      3.1685
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3505: real time      7.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1602457E-06  (-0.1191017E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2004106 magnetization      -0.0057834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33642629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31296403
  PAW double counting   =     84679.96957949   -92113.57737272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.75015447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453841 eV

  energy without entropy =    -1006.12453841  energy(sigma->0) =    -1006.12453841


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




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


    POTLOK:  cpu time      0.3967: real time      0.3976
    SETDIJ:  cpu time      1.8581: real time      1.8625
    TRIAL :  cpu time      1.8179: real time      1.8224
    CORREC:  cpu time      3.1433: real time      3.1509
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3547: real time      7.3729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1411681E-06  (-0.1048301E-06)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2003658 magnetization      -0.0057835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33759172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31297715
  PAW double counting   =     84679.97344090   -92113.57886048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.75137568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453827 eV

  energy without entropy =    -1006.12453827  energy(sigma->0) =    -1006.12453827


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




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


    POTLOK:  cpu time      0.3955: real time      0.3964
    SETDIJ:  cpu time      1.8635: real time      1.8679
    TRIAL :  cpu time      1.7914: real time      1.7959
    CORREC:  cpu time      3.2003: real time      3.2081
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.3952: real time      7.4135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1244916E-06  (-0.9391390E-07)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2003261 magnetization      -0.0057837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33856301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31298587
  PAW double counting   =     84679.97685443   -92113.58015212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.75253488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453815 eV

  energy without entropy =    -1006.12453815  energy(sigma->0) =    -1006.12453815


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




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


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8512: real time      1.8556
    TRIAL :  cpu time      1.8701: real time      1.8747
    CORREC:  cpu time      3.1471: real time      3.1548
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4670: real time      7.4854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1097942E-06  (-0.8558989E-07)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2002905 magnetization      -0.0057838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.33941009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31299234
  PAW double counting   =     84679.97994269   -92113.58133711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.75359743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453804 eV

  energy without entropy =    -1006.12453804  energy(sigma->0) =    -1006.12453804


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




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


    POTLOK:  cpu time      0.3956: real time      0.3966
    SETDIJ:  cpu time      1.8703: real time      1.8748
    TRIAL :  cpu time      1.7634: real time      1.7678
    CORREC:  cpu time      3.0986: real time      3.1062
    EDDIAG:  cpu time      0.4524: real time      0.4538
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.7178: real time      7.7370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9687210E-07  (-0.7936630E-07)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2002585 magnetization      -0.0057841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.72325103
  Ewald energy   TEWEN  =     -7996.74322108
  -Hartree energ DENC   =    -61779.34018072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31299793
  PAW double counting   =     84679.98279668   -92113.58247441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.75454897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12453794 eV

  energy without entropy =    -1006.12453794  energy(sigma->0) =    -1006.12453794


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


  average scaling for gradient   0.5946


 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 -85.8556       2 -52.8809       3 -52.1301       4 -52.5802       5 -53.3292
       6 -52.2062       7 -52.2390       8 -53.3229       9 -53.0477      10-104.4564
      11-105.3987      12-105.2673      13-105.1774      14-104.7576      15-104.6991
      16-104.5197      17-105.1759      18-105.4806      19-105.7979      20-104.7762
      21-106.0857      22-105.0769      23-104.5426      24 -85.6998      25 -85.5152
      26 -85.1367      27 -84.9925      28 -85.4742      29 -85.7307      30 -85.6229
      31 -84.2588      32 -85.1750      33 -84.9603      34 -84.4079      35 -84.7316
      36 -85.3384      37 -85.1831      38-124.7141      39-125.7954      40-124.1193
      41-125.3450      42-124.3643      43-124.3300      44-125.3201      45-125.4380
      46-125.4413      47-124.0707      48-125.6560      49-125.0699      50-125.8289
      51-125.6383      52-125.3476      53-124.5922      54-124.8853      55-125.8028
      56-122.4185      57-125.8050      58-124.6254      59-126.8281      60-123.7181
      61-123.7099      62-126.7829      63-123.8337      64-125.1322      65-122.4134
      66-123.8361      67-124.6526      68-122.6130      69-126.6377      70-125.9199
      71-125.9150      72-125.2433      73-125.5826      74-124.5278      75-124.0045
      76-125.0566      77-126.3011      78-125.1450      79-125.1298      80-125.5614
      81-124.9338      82-125.1106      83-125.1471      84-123.5729      85-125.8178
      86-123.6180      87-126.0240      88-123.7821      89-124.5070      90-125.5715
      91-126.2378      92-124.5348      93-124.8634      94-125.5629      95-125.5673
      96-125.0858      97-125.5604      98-125.3314      99-125.3725     100-124.5777
     101-125.0189     102-125.0636     103-125.2602     104-124.9068     105-125.6410
     106-125.2373     107-125.1945     108-124.7692     109-125.2337
 
 
 
 E-fermi :   1.6036     XC(G=0):  -6.8864     alpha+bet : -6.3201

 Fermi energy:         1.6036205886

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2756      1.00000
      2    -139.2693      1.00000
      3    -138.9937      1.00000
      4    -138.8171      1.00000
      5    -138.5204      1.00000
      6    -138.1733      1.00000
      7    -138.1386      1.00000
      8    -138.0642      1.00000
      9    -113.1707      1.00000
     10    -106.9090      1.00000
     11    -106.6225      1.00000
     12    -106.3060      1.00000
     13    -106.2193      1.00000
     14    -106.0914      1.00000
     15    -105.9994      1.00000
     16    -105.9971      1.00000
     17    -105.9021      1.00000
     18    -105.5997      1.00000
     19    -105.5808      1.00000
     20    -105.5226      1.00000
     21    -105.3663      1.00000
     22    -105.3427      1.00000
     23    -105.2801      1.00000
     24     -93.5226      1.00000
     25     -93.5224      1.00000
     26     -93.5017      1.00000
     27     -93.4888      1.00000
     28     -93.4511      1.00000
     29     -93.4446      1.00000
     30     -93.2361      1.00000
     31     -93.2194      1.00000
     32     -93.1737      1.00000
     33     -93.0671      1.00000
     34     -93.0414      1.00000
     35     -92.9863      1.00000
     36     -92.7824      1.00000
     37     -92.7377      1.00000
     38     -92.6849      1.00000
     39     -92.4435      1.00000
     40     -92.4089      1.00000
     41     -92.3788      1.00000
     42     -92.3612      1.00000
     43     -92.3356      1.00000
     44     -92.3336      1.00000
     45     -92.2900      1.00000
     46     -92.2756      1.00000
     47     -92.2246      1.00000
     48     -69.1112      1.00000
     49     -69.0872      1.00000
     50     -69.0678      1.00000
     51     -66.6497      1.00000
     52     -66.6373      1.00000
     53     -66.6277      1.00000
     54     -66.3678      1.00000
     55     -66.3494      1.00000
     56     -66.3358      1.00000
     57     -66.0656      1.00000
     58     -66.0392      1.00000
     59     -65.9974      1.00000
     60     -65.9803      1.00000
     61     -65.9443      1.00000
     62     -65.9228      1.00000
     63     -65.8635      1.00000
     64     -65.8093      1.00000
     65     -65.7861      1.00000
     66     -65.7587      1.00000
     67     -65.7577      1.00000
     68     -65.7338      1.00000
     69     -65.7328      1.00000
     70     -65.6942      1.00000
     71     -65.6868      1.00000
     72     -65.6575      1.00000
     73     -65.6356      1.00000
     74     -65.5965      1.00000
     75     -65.3853      1.00000
     76     -65.3492      1.00000
     77     -65.3323      1.00000
     78     -65.3221      1.00000
     79     -65.3006      1.00000
     80     -65.2650      1.00000
     81     -65.2632      1.00000
     82     -65.2538      1.00000
     83     -65.1856      1.00000
     84     -65.1492      1.00000
     85     -65.1277      1.00000
     86     -65.1071      1.00000
     87     -65.0729      1.00000
     88     -65.0385      1.00000
     89     -65.0292      1.00000
     90     -65.0239      1.00000
     91     -65.0087      1.00000
     92     -64.9538      1.00000
     93     -25.4993      1.00000
     94     -25.4368      1.00000
     95     -25.3252      1.00000
     96     -24.6559      1.00000
     97     -24.6174      1.00000
     98     -24.5642      1.00000
     99     -24.4156      1.00000
    100     -24.3756      1.00000
    101     -24.3240      1.00000
    102     -24.2908      1.00000
    103     -24.1272      1.00000
    104     -24.1256      1.00000
    105     -23.7669      1.00000
    106     -23.6075      1.00000
    107     -23.2760      1.00000
    108     -22.9857      1.00000
    109     -22.8762      1.00000
    110     -22.8496      1.00000
    111     -22.7265      1.00000
    112     -22.6849      1.00000
    113     -22.6622      1.00000
    114     -22.5830      1.00000
    115     -22.4887      1.00000
    116     -22.4733      1.00000
    117     -22.3750      1.00000
    118     -22.3343      1.00000
    119     -22.3250      1.00000
    120     -22.2891      1.00000
    121     -22.2320      1.00000
    122     -22.2209      1.00000
    123     -22.1597      1.00000
    124     -22.1376      1.00000
    125     -22.0845      1.00000
    126     -22.0653      1.00000
    127     -22.0445      1.00000
    128     -22.0172      1.00000
    129     -21.9089      1.00000
    130     -21.8951      1.00000
    131     -21.8898      1.00000
    132     -21.8544      1.00000
    133     -21.8471      1.00000
    134     -21.8275      1.00000
    135     -21.8063      1.00000
    136     -21.7999      1.00000
    137     -21.7261      1.00000
    138     -21.6950      1.00000
    139     -21.6339      1.00000
    140     -21.5705      1.00000
    141     -21.5345      1.00000
    142     -21.4579      1.00000
    143     -21.4418      1.00000
    144     -21.3500      1.00000
    145     -21.3104      1.00000
    146     -21.2461      1.00000
    147     -21.1834      1.00000
    148     -21.1379      1.00000
    149     -21.0536      1.00000
    150     -20.8096      1.00000
    151     -20.7176      1.00000
    152     -20.5833      1.00000
    153     -20.5458      1.00000
    154     -20.5380      1.00000
    155     -20.4616      1.00000
    156     -20.2969      1.00000
    157     -20.2406      1.00000
    158     -20.1675      1.00000
    159     -20.0776      1.00000
    160     -19.9494      1.00000
    161     -19.8975      1.00000
    162     -18.6891      1.00000
    163     -18.4942      1.00000
    164     -18.4741      1.00000
    165     -13.9121      1.00000
    166     -13.6961      1.00000
    167     -13.4026      1.00000
    168     -12.6770      1.00000
    169     -12.5204      1.00000
    170     -12.3928      1.00000
    171     -12.2806      1.00000
    172     -11.7295      1.00000
    173     -11.6650      1.00000
    174     -11.5715      1.00000
    175     -11.4522      1.00000
    176     -11.3386      1.00000
    177     -11.1575      1.00000
    178     -10.9431      1.00000
    179     -10.7729      1.00000
    180     -10.6101      1.00000
    181     -10.4930      1.00000
    182     -10.3959      1.00000
    183     -10.2668      1.00000
    184     -10.1201      1.00000
    185     -10.0722      1.00000
    186     -10.0387      1.00000
    187      -9.9748      1.00000
    188      -9.9174      1.00000
    189      -9.8016      1.00000
    190      -9.7902      1.00000
    191      -9.7587      1.00000
    192      -9.6484      1.00000
    193      -9.6084      1.00000
    194      -9.5188      1.00000
    195      -9.4427      1.00000
    196      -9.3877      1.00000
    197      -9.2962      1.00000
    198      -9.2236      1.00000
    199      -9.1773      1.00000
    200      -9.1133      1.00000
    201      -9.0932      1.00000
    202      -9.0207      1.00000
    203      -8.9766      1.00000
    204      -8.9457      1.00000
    205      -8.8710      1.00000
    206      -8.8271      1.00000
    207      -8.7224      1.00000
    208      -8.6733      1.00000
    209      -8.6511      1.00000
    210      -8.6228      1.00000
    211      -8.5912      1.00000
    212      -8.5651      1.00000
    213      -8.5089      1.00000
    214      -8.4673      1.00000
    215      -8.4191      1.00000
    216      -8.3109      1.00000
    217      -8.2068      1.00000
    218      -8.1121      1.00000
    219      -7.9453      1.00000
    220      -7.7573      1.00000
    221      -7.7349      1.00000
    222      -7.6719      1.00000
    223      -7.5849      1.00000
    224      -7.4619      1.00000
    225      -7.3636      1.00000
    226      -7.2962      1.00000
    227      -7.2679      1.00000
    228      -7.2118      1.00000
    229      -7.1122      1.00000
    230      -6.9842      1.00000
    231      -6.9556      1.00000
    232      -6.9150      1.00000
    233      -6.8686      1.00000
    234      -6.7689      1.00000
    235      -6.7495      1.00000
    236      -6.6965      1.00000
    237      -6.6402      1.00000
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    240      -6.5494      1.00000
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    262      -5.8948      1.00000
    263      -5.8287      1.00000
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    271      -5.5122      1.00000
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    288      -4.9811      1.00000
    289      -4.9380      1.00000
    290      -4.9158      1.00000
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    292      -4.8522      1.00000
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    300      -4.6683      1.00000
    301      -4.5921      1.00000
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    304      -4.5378      1.00000
    305      -4.5137      1.00000
    306      -4.5129      1.00000
    307      -4.4702      1.00000
    308      -4.4634      1.00000
    309      -4.4498      1.00000
    310      -4.4066      1.00000
    311      -4.3727      1.00000
    312      -4.3666      1.00000
    313      -4.3509      1.00000
    314      -4.3324      1.00000
    315      -4.3185      1.00000
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    317      -4.2311      1.00000
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    319      -4.1436      1.00000
    320      -4.1290      1.00000
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    322      -4.0920      1.00000
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    381       0.1524      1.00000
    382       0.2014      1.00000
    383       0.2086      1.00000
    384       0.2302      1.00000
    385       0.2473      1.00000
    386       1.1018      1.00000
    387       3.6209      0.00000
    388       4.3516      0.00000
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    390       4.6683      0.00000
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    392       5.0372      0.00000
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    454       7.8312      0.00000
    455       7.8553      0.00000
    456       7.8822      0.00000
    457       7.9259      0.00000
    458       7.9534      0.00000
    459       7.9636      0.00000
    460       7.9762      0.00000
    461       8.0389      0.00000
    462       8.0486      0.00000
    463       8.0818      0.00000
    464       8.0950      0.00000
    465       8.1149      0.00000
    466       8.1508      0.00000
    467       8.2072      0.00000
    468       8.2250      0.00000
    469       8.2564      0.00000
    470       8.3074      0.00000
    471       8.3265      0.00000
    472       8.3527      0.00000
    473       8.3607      0.00000
    474       8.4035      0.00000
    475       8.4276      0.00000
    476       8.4643      0.00000
    477       8.4961      0.00000
    478       8.5126      0.00000
    479       8.5561      0.00000
    480       8.5736      0.00000
    481       8.6276      0.00000
    482       8.6480      0.00000
    483       8.6943      0.00000
    484       8.7116      0.00000
    485       8.7274      0.00000
    486       8.7655      0.00000
    487       8.7818      0.00000
    488       8.8151      0.00000
    489       8.8235      0.00000
    490       8.9233      0.00000
    491       8.9375      0.00000
    492       8.9743      0.00000
    493       9.0122      0.00000
    494       9.0198      0.00000
    495       9.0664      0.00000
    496       9.0884      0.00000
    497       9.0894      0.00000
    498       9.1352      0.00000
    499       9.1591      0.00000
    500       9.1905      0.00000
    501       9.2224      0.00000
    502       9.2576      0.00000
    503       9.3001      0.00000
    504       9.3128      0.00000
    505       9.3446      0.00000
    506       9.3786      0.00000
    507       9.4216      0.00000
    508       9.4494      0.00000
    509       9.4760      0.00000
    510       9.4985      0.00000
    511       9.5463      0.00000
    512       9.5564      0.00000
    513       9.6210      0.00000
    514       9.6741      0.00000
    515       9.6830      0.00000
    516       9.7015      0.00000
    517       9.7536      0.00000
    518       9.7764      0.00000
    519       9.8394      0.00000
    520       9.8637      0.00000
 Fermi energy:         1.6036205886

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2756      1.00000
      2    -139.2693      1.00000
      3    -138.9937      1.00000
      4    -138.8169      1.00000
      5    -138.5203      1.00000
      6    -138.1734      1.00000
      7    -138.1387      1.00000
      8    -138.0640      1.00000
      9    -113.1426      1.00000
     10    -106.9090      1.00000
     11    -106.6225      1.00000
     12    -106.3059      1.00000
     13    -106.2193      1.00000
     14    -106.0913      1.00000
     15    -105.9994      1.00000
     16    -105.9971      1.00000
     17    -105.9021      1.00000
     18    -105.5997      1.00000
     19    -105.5809      1.00000
     20    -105.5226      1.00000
     21    -105.3663      1.00000
     22    -105.3427      1.00000
     23    -105.2801      1.00000
     24     -93.5226      1.00000
     25     -93.5224      1.00000
     26     -93.5017      1.00000
     27     -93.4889      1.00000
     28     -93.4510      1.00000
     29     -93.4446      1.00000
     30     -93.2360      1.00000
     31     -93.2193      1.00000
     32     -93.1736      1.00000
     33     -93.0668      1.00000
     34     -93.0414      1.00000
     35     -92.9860      1.00000
     36     -92.7824      1.00000
     37     -92.7378      1.00000
     38     -92.6849      1.00000
     39     -92.4434      1.00000
     40     -92.4089      1.00000
     41     -92.3787      1.00000
     42     -92.3612      1.00000
     43     -92.3353      1.00000
     44     -92.3337      1.00000
     45     -92.2900      1.00000
     46     -92.2757      1.00000
     47     -92.2246      1.00000
     48     -69.0830      1.00000
     49     -69.0335      1.00000
     50     -69.0161      1.00000
     51     -66.6497      1.00000
     52     -66.6373      1.00000
     53     -66.6277      1.00000
     54     -66.3678      1.00000
     55     -66.3494      1.00000
     56     -66.3358      1.00000
     57     -66.0653      1.00000
     58     -66.0390      1.00000
     59     -65.9974      1.00000
     60     -65.9803      1.00000
     61     -65.9443      1.00000
     62     -65.9228      1.00000
     63     -65.8634      1.00000
     64     -65.8092      1.00000
     65     -65.7860      1.00000
     66     -65.7587      1.00000
     67     -65.7577      1.00000
     68     -65.7338      1.00000
     69     -65.7328      1.00000
     70     -65.6942      1.00000
     71     -65.6868      1.00000
     72     -65.6575      1.00000
     73     -65.6356      1.00000
     74     -65.5965      1.00000
     75     -65.3851      1.00000
     76     -65.3493      1.00000
     77     -65.3322      1.00000
     78     -65.3222      1.00000
     79     -65.3006      1.00000
     80     -65.2650      1.00000
     81     -65.2632      1.00000
     82     -65.2539      1.00000
     83     -65.1856      1.00000
     84     -65.1492      1.00000
     85     -65.1277      1.00000
     86     -65.1071      1.00000
     87     -65.0729      1.00000
     88     -65.0385      1.00000
     89     -65.0291      1.00000
     90     -65.0239      1.00000
     91     -65.0087      1.00000
     92     -64.9538      1.00000
     93     -25.4993      1.00000
     94     -25.4294      1.00000
     95     -25.3251      1.00000
     96     -24.6559      1.00000
     97     -24.6171      1.00000
     98     -24.5641      1.00000
     99     -24.4154      1.00000
    100     -24.3753      1.00000
    101     -24.3237      1.00000
    102     -24.2797      1.00000
    103     -24.1265      1.00000
    104     -24.1210      1.00000
    105     -23.7669      1.00000
    106     -23.6074      1.00000
    107     -23.2758      1.00000
    108     -22.9826      1.00000
    109     -22.8759      1.00000
    110     -22.8492      1.00000
    111     -22.7202      1.00000
    112     -22.6842      1.00000
    113     -22.6394      1.00000
    114     -22.5816      1.00000
    115     -22.4881      1.00000
    116     -22.4731      1.00000
    117     -22.3741      1.00000
    118     -22.3321      1.00000
    119     -22.3101      1.00000
    120     -22.2788      1.00000
    121     -22.2279      1.00000
    122     -22.2180      1.00000
    123     -22.1595      1.00000
    124     -22.1372      1.00000
    125     -22.0806      1.00000
    126     -22.0652      1.00000
    127     -22.0404      1.00000
    128     -22.0124      1.00000
    129     -21.9087      1.00000
    130     -21.8946      1.00000
    131     -21.8897      1.00000
    132     -21.8538      1.00000
    133     -21.8469      1.00000
    134     -21.8254      1.00000
    135     -21.8060      1.00000
    136     -21.7986      1.00000
    137     -21.7260      1.00000
    138     -21.6949      1.00000
    139     -21.6338      1.00000
    140     -21.5699      1.00000
    141     -21.5255      1.00000
    142     -21.4526      1.00000
    143     -21.4411      1.00000
    144     -21.3498      1.00000
    145     -21.3104      1.00000
    146     -21.2454      1.00000
    147     -21.1829      1.00000
    148     -21.1376      1.00000
    149     -21.0533      1.00000
    150     -20.8094      1.00000
    151     -20.7175      1.00000
    152     -20.5822      1.00000
    153     -20.5444      1.00000
    154     -20.5337      1.00000
    155     -20.4610      1.00000
    156     -20.2958      1.00000
    157     -20.2395      1.00000
    158     -20.1674      1.00000
    159     -20.0755      1.00000
    160     -19.9494      1.00000
    161     -19.8974      1.00000
    162     -18.6697      1.00000
    163     -18.4941      1.00000
    164     -18.4741      1.00000
    165     -13.9119      1.00000
    166     -13.6918      1.00000
    167     -13.4023      1.00000
    168     -12.6764      1.00000
    169     -12.5199      1.00000
    170     -12.3922      1.00000
    171     -12.2800      1.00000
    172     -11.7290      1.00000
    173     -11.6614      1.00000
    174     -11.5683      1.00000
    175     -11.4500      1.00000
    176     -11.3364      1.00000
    177     -11.1572      1.00000
    178     -10.9417      1.00000
    179     -10.7726      1.00000
    180     -10.6091      1.00000
    181     -10.4905      1.00000
    182     -10.3946      1.00000
    183     -10.2592      1.00000
    184     -10.1187      1.00000
    185     -10.0709      1.00000
    186     -10.0372      1.00000
    187      -9.9667      1.00000
    188      -9.9121      1.00000
    189      -9.8008      1.00000
    190      -9.7837      1.00000
    191      -9.7535      1.00000
    192      -9.6467      1.00000
    193      -9.6063      1.00000
    194      -9.5172      1.00000
    195      -9.4418      1.00000
    196      -9.3873      1.00000
    197      -9.2953      1.00000
    198      -9.2207      1.00000
    199      -9.1759      1.00000
    200      -9.1116      1.00000
    201      -9.0922      1.00000
    202      -9.0185      1.00000
    203      -8.9736      1.00000
    204      -8.9445      1.00000
    205      -8.8657      1.00000
    206      -8.8259      1.00000
    207      -8.7210      1.00000
    208      -8.6725      1.00000
    209      -8.6498      1.00000
    210      -8.6221      1.00000
    211      -8.5897      1.00000
    212      -8.5627      1.00000
    213      -8.5081      1.00000
    214      -8.4664      1.00000
    215      -8.4173      1.00000
    216      -8.3099      1.00000
    217      -8.2061      1.00000
    218      -8.1105      1.00000
    219      -7.9451      1.00000
    220      -7.7564      1.00000
    221      -7.7341      1.00000
    222      -7.6704      1.00000
    223      -7.5834      1.00000
    224      -7.4595      1.00000
    225      -7.3628      1.00000
    226      -7.2945      1.00000
    227      -7.2616      1.00000
    228      -7.1986      1.00000
    229      -7.1102      1.00000
    230      -6.9783      1.00000
    231      -6.9501      1.00000
    232      -6.9136      1.00000
    233      -6.8675      1.00000
    234      -6.7668      1.00000
    235      -6.7435      1.00000
    236      -6.6898      1.00000
    237      -6.6263      1.00000
    238      -6.5633      1.00000
    239      -6.5594      1.00000
    240      -6.5434      1.00000
    241      -6.5260      1.00000
    242      -6.4881      1.00000
    243      -6.4619      1.00000
    244      -6.4197      1.00000
    245      -6.3975      1.00000
    246      -6.3819      1.00000
    247      -6.3729      1.00000
    248      -6.3159      1.00000
    249      -6.2982      1.00000
    250      -6.2835      1.00000
    251      -6.2776      1.00000
    252      -6.2276      1.00000
    253      -6.2232      1.00000
    254      -6.1825      1.00000
    255      -6.1639      1.00000
    256      -6.1188      1.00000
    257      -6.0800      1.00000
    258      -6.0393      1.00000
    259      -5.9849      1.00000
    260      -5.9674      1.00000
    261      -5.9219      1.00000
    262      -5.8901      1.00000
    263      -5.8247      1.00000
    264      -5.7484      1.00000
    265      -5.7063      1.00000
    266      -5.7000      1.00000
    267      -5.6729      1.00000
    268      -5.6615      1.00000
    269      -5.6173      1.00000
    270      -5.5516      1.00000
    271      -5.5101      1.00000
    272      -5.4702      1.00000
    273      -5.4477      1.00000
    274      -5.3989      1.00000
    275      -5.3179      1.00000
    276      -5.2893      1.00000
    277      -5.2672      1.00000
    278      -5.2328      1.00000
    279      -5.2069      1.00000
    280      -5.1850      1.00000
    281      -5.1416      1.00000
    282      -5.1323      1.00000
    283      -5.1119      1.00000
    284      -5.0734      1.00000
    285      -5.0531      1.00000
    286      -5.0310      1.00000
    287      -5.0077      1.00000
    288      -4.9788      1.00000
    289      -4.9348      1.00000
    290      -4.9137      1.00000
    291      -4.8938      1.00000
    292      -4.8508      1.00000
    293      -4.8452      1.00000
    294      -4.8095      1.00000
    295      -4.7851      1.00000
    296      -4.7486      1.00000
    297      -4.7188      1.00000
    298      -4.6949      1.00000
    299      -4.6910      1.00000
    300      -4.6552      1.00000
    301      -4.5892      1.00000
    302      -4.5776      1.00000
    303      -4.5721      1.00000
    304      -4.5356      1.00000
    305      -4.5120      1.00000
    306      -4.5106      1.00000
    307      -4.4676      1.00000
    308      -4.4613      1.00000
    309      -4.4469      1.00000
    310      -4.4056      1.00000
    311      -4.3702      1.00000
    312      -4.3656      1.00000
    313      -4.3502      1.00000
    314      -4.3309      1.00000
    315      -4.3144      1.00000
    316      -4.2680      1.00000
    317      -4.2291      1.00000
    318      -4.2120      1.00000
    319      -4.1401      1.00000
    320      -4.1242      1.00000
    321      -4.1196      1.00000
    322      -4.0903      1.00000
    323      -4.0576      1.00000
    324      -4.0529      1.00000
    325      -4.0360      1.00000
    326      -4.0167      1.00000
    327      -4.0007      1.00000
    328      -3.9788      1.00000
    329      -3.9671      1.00000
    330      -3.9621      1.00000
    331      -3.9190      1.00000
    332      -3.8988      1.00000
    333      -3.8796      1.00000
    334      -3.8679      1.00000
    335      -3.8254      1.00000
    336      -3.8055      1.00000
    337      -3.7723      1.00000
    338      -3.7592      1.00000
    339      -3.7248      1.00000
    340      -3.6833      1.00000
    341      -3.6570      1.00000
    342      -3.6308      1.00000
    343      -3.5921      1.00000
    344      -3.5869      1.00000
    345      -3.5498      1.00000
    346      -3.5377      1.00000
    347      -3.4945      1.00000
    348      -3.4689      1.00000
    349      -3.4435      1.00000
    350      -3.4335      1.00000
    351      -3.4013      1.00000
    352      -3.3722      1.00000
    353      -3.3312      1.00000
    354      -3.2927      1.00000
    355      -3.2658      1.00000
    356      -3.2186      1.00000
    357      -3.2020      1.00000
    358      -3.1657      1.00000
    359      -3.1405      1.00000
    360      -3.1091      1.00000
    361      -3.0899      1.00000
    362      -3.0764      1.00000
    363      -3.0315      1.00000
    364      -2.9888      1.00000
    365      -2.9575      1.00000
    366      -2.9239      1.00000
    367      -2.8968      1.00000
    368      -2.8823      1.00000
    369      -2.8455      1.00000
    370      -2.8027      1.00000
    371      -2.7302      1.00000
    372      -2.6923      1.00000
    373      -2.6155      1.00000
    374      -2.5287      1.00000
    375      -2.3809      1.00000
    376      -2.1761      1.00000
    377      -2.1579      1.00000
    378      -2.1484      1.00000
    379      -1.9863      1.00000
    380      -1.9601      1.00000
    381       0.3339      1.00000
    382       0.3778      1.00000
    383       0.3888      1.00000
    384       0.4053      1.00000
    385       0.5746      1.00000
    386       2.4766      0.00000
    387       3.6840      0.00000
    388       4.3713      0.00000
    389       4.4768      0.00000
    390       4.8853      0.00000
    391       4.9663      0.00000
    392       5.0519      0.00000
    393       5.0663      0.00000
    394       5.2641      0.00000
    395       5.3932      0.00000
    396       5.5502      0.00000
    397       5.5628      0.00000
    398       5.6795      0.00000
    399       5.7530      0.00000
    400       5.8150      0.00000
    401       5.8740      0.00000
    402       5.9620      0.00000
    403       5.9915      0.00000
    404       6.0238      0.00000
    405       6.0350      0.00000
    406       6.0760      0.00000
    407       6.2330      0.00000
    408       6.2792      0.00000
    409       6.3198      0.00000
    410       6.4131      0.00000
    411       6.5331      0.00000
    412       6.5525      0.00000
    413       6.6455      0.00000
    414       6.6823      0.00000
    415       6.7270      0.00000
    416       6.7627      0.00000
    417       6.8064      0.00000
    418       6.8388      0.00000
    419       6.8429      0.00000
    420       6.8739      0.00000
    421       6.9421      0.00000
    422       6.9896      0.00000
    423       7.0137      0.00000
    424       7.0400      0.00000
    425       7.0496      0.00000
    426       7.0780      0.00000
    427       7.1023      0.00000
    428       7.1119      0.00000
    429       7.1566      0.00000
    430       7.2090      0.00000
    431       7.2243      0.00000
    432       7.2512      0.00000
    433       7.2781      0.00000
    434       7.3087      0.00000
    435       7.3151      0.00000
    436       7.3392      0.00000
    437       7.3669      0.00000
    438       7.3963      0.00000
    439       7.4315      0.00000
    440       7.4490      0.00000
    441       7.4866      0.00000
    442       7.5332      0.00000
    443       7.5442      0.00000
    444       7.5748      0.00000
    445       7.6081      0.00000
    446       7.6489      0.00000
    447       7.6572      0.00000
    448       7.6840      0.00000
    449       7.6986      0.00000
    450       7.7113      0.00000
    451       7.7505      0.00000
    452       7.7909      0.00000
    453       7.8192      0.00000
    454       7.8370      0.00000
    455       7.8826      0.00000
    456       7.8940      0.00000
    457       7.9347      0.00000
    458       7.9581      0.00000
    459       7.9740      0.00000
    460       7.9854      0.00000
    461       8.0524      0.00000
    462       8.0565      0.00000
    463       8.0864      0.00000
    464       8.1001      0.00000
    465       8.1214      0.00000
    466       8.1565      0.00000
    467       8.2143      0.00000
    468       8.2340      0.00000
    469       8.2705      0.00000
    470       8.3160      0.00000
    471       8.3345      0.00000
    472       8.3626      0.00000
    473       8.3689      0.00000
    474       8.4164      0.00000
    475       8.4348      0.00000
    476       8.4706      0.00000
    477       8.5016      0.00000
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    479       8.5667      0.00000
    480       8.5829      0.00000
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    486       8.7738      0.00000
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    488       8.8222      0.00000
    489       8.8361      0.00000
    490       8.9387      0.00000
    491       8.9580      0.00000
    492       8.9911      0.00000
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    494       9.0365      0.00000
    495       9.0755      0.00000
    496       9.0941      0.00000
    497       9.1119      0.00000
    498       9.1454      0.00000
    499       9.1679      0.00000
    500       9.2000      0.00000
    501       9.2309      0.00000
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    505       9.3531      0.00000
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    508       9.4579      0.00000
    509       9.4830      0.00000
    510       9.5073      0.00000
    511       9.5525      0.00000
    512       9.5628      0.00000
    513       9.6344      0.00000
    514       9.6818      0.00000
    515       9.6880      0.00000
    516       9.7269      0.00000
    517       9.7637      0.00000
    518       9.7855      0.00000
    519       9.8453      0.00000
    520       9.8691      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
-80.007  15.893 -16.212  -0.012   0.048  -0.017  -0.010   0.043
 15.893   3.731  -6.569   0.001  -0.013   0.002   0.000  -0.012
-16.212  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.720   0.018   0.008 -63.411   0.015
  0.048  -0.013   0.017   0.018 -72.665  -0.007   0.015 -63.364
 -0.017   0.002  -0.003   0.008  -0.007 -72.715   0.007  -0.006
 -0.010   0.000  -0.002 -63.411   0.015   0.007 -55.347   0.013
  0.043  -0.012   0.007   0.015 -63.364  -0.006   0.013 -55.308
 -0.014   0.001  -0.004   0.007  -0.006 -63.406   0.006  -0.005
  0.001   0.004  -0.014   8.917   0.010   0.003   5.299   0.007
  0.055   0.010  -0.043   0.010   8.947  -0.005   0.007   5.315
 -0.005   0.003  -0.013   0.003  -0.005   8.921   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.009  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.008   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.008
  0.003  -0.001   0.000   0.007  -0.000  -0.012   0.006  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.005   0.006   0.000
 -0.014   0.006  -0.014  -0.034  -0.001  -0.000  -0.033  -0.000
 -0.012   0.015  -0.065  -0.007  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.003   0.000   0.001  -0.006  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.001  -0.001   0.002
  0.009  -0.008   0.008   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.009   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.024   0.002  -0.004
  0.004   0.001  -0.000   0.003   0.001  -0.002   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -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  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.007   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.007  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.001   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.964  15.875 -16.229  -0.014   0.035  -0.016  -0.012   0.030
 15.875   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.229  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.014   0.001  -0.005 -72.670   0.004   0.006 -63.377   0.006
  0.035  -0.005  -0.021   0.004 -72.691  -0.002   0.006 -63.380
 -0.016   0.001  -0.002   0.006  -0.002 -72.667   0.005  -0.003
 -0.012   0.001  -0.005 -63.377   0.006   0.005 -55.321   0.007
  0.030  -0.003  -0.013   0.006 -63.380  -0.003   0.007 -55.312
 -0.014   0.000  -0.002   0.005  -0.003 -63.375   0.005  -0.004
 -0.004   0.002  -0.006   8.941  -0.025   0.004   5.337  -0.028
  0.009  -0.008   0.036  -0.025   8.783   0.010  -0.028   5.165
 -0.003   0.005  -0.010   0.004   0.010   8.945   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.007  -0.010  -0.002
  0.006   0.013  -0.017   0.049  -0.015  -0.002   0.046  -0.014
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.008
  0.001  -0.001   0.001   0.005  -0.000  -0.011   0.004  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.005   0.005   0.000
  0.015  -0.006  -0.024  -0.029   0.009   0.000  -0.024   0.007
  0.078  -0.022  -0.095  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.029   0.000   0.005
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.004   0.001   0.002
 -0.036  -0.018   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.142  -0.060   0.031   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.003  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003   0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.001   0.002  -0.026  -0.036   0.003  -0.034  -0.038
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.000  -0.086
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.003   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000   0.000   0.002  -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   1.100  -0.001  -0.031  -0.144  -0.030   0.033   0.154   0.033  -0.001  -0.005  -0.001   0.002  -0.064  -0.222   0.026
  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  -0.031   0.000   2.016   0.049   0.001  -0.036  -0.052  -0.001   0.002   0.001   0.000  -0.026   0.075  -0.032  -0.018
  0.001  -0.144   0.002   0.049   2.452  -0.016  -0.052  -0.502   0.017   0.001   0.013  -0.000  -0.006  -0.072  -0.121  -0.009
  0.000  -0.030  -0.000   0.001  -0.016   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.014  -0.016   0.029   0.057
 -0.000   0.033  -0.000  -0.036  -0.052  -0.001   0.063   0.055   0.002  -0.002  -0.001  -0.000   0.028  -0.083   0.035   0.019
 -0.001   0.154  -0.002  -0.052  -0.502   0.017   0.055   0.561  -0.018  -0.001  -0.014   0.000   0.007   0.079   0.131   0.009
 -0.000   0.033   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.060  -0.000   0.000  -0.002   0.015   0.018  -0.032  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.026  -0.006  -0.014   0.028   0.007   0.015  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.064   0.000   0.075  -0.072  -0.016  -0.083   0.079   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.222   0.000  -0.032  -0.121   0.029   0.035   0.131  -0.032  -0.001  -0.003   0.001   0.000  -0.016   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.009   0.057   0.019   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.995
  0.000   0.006  -0.000   0.001  -0.004  -0.024  -0.001   0.004   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.006  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.000   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.001   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -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   0.836  -0.001  -0.036  -0.346  -0.002   0.039   0.378   0.002  -0.001  -0.010  -0.000  -0.003   0.070   0.220  -0.032
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.346   0.001   0.016   0.138   0.003  -0.019  -0.161  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.002  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
  0.000   0.039  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.016  -0.000
  0.000   0.378  -0.001  -0.019  -0.161  -0.002   0.023   0.187   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.130  -0.006
 -0.000   0.002   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.005   0.002   0.006   0.051
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.070  -0.000  -0.048  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.220  -0.002  -0.015  -0.119  -0.005   0.016   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.044  -0.008
 -0.000  -0.032   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.051   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.002   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000   0.000   0.001
  0.000  -0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   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      0.2449: real time      0.2456
    STRESS:  cpu time      2.7043: real time      2.7111
    FORCOR:  cpu time      0.3857: real time      0.3868
    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  1028.72325  1028.72325  1028.72325
  Ewald    -318.00657 -1055.77678 -6623.30667   494.85636  -278.81094  -421.38967
  Hartree 22620.16500 21957.49168 17201.68423   430.82345  -259.37447  -382.31374
  E(xc)   -4579.28006 -4579.74691 -4579.65902     0.50539     0.04470     0.25045
  Local  -37735.50890-36322.04304-25984.27027  -936.66629   538.32941   803.67426
  n-local   431.65213   435.21681   419.33129    -3.60064    -1.54599    -3.91185
  augment  3758.25578  3756.15850  3753.35152     2.31880    -0.20224     0.40906
  Kinetic 14794.08429 14780.02522 14783.25292    11.77459     1.44431     3.24038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08493     0.04874    -0.89275     0.01165    -0.11523    -0.04109
  in kB       0.06116     0.03509    -0.64282     0.00839    -0.08297    -0.02959
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.13
      direct lattice vectors                 reciprocal lattice vectors
    13.882940507  0.032229807  0.083256861     0.071938598  0.041426051 -0.000653710
    -6.915030255 12.008250460 -0.004868223    -0.000191245  0.083165825 -0.000304764
     0.092879291  0.049062521 13.330180852    -0.000449380 -0.000228364  0.075021709

  length of vectors
    13.883227563 13.856974642 13.330594707     0.083016305  0.083166603  0.075023402


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.668E+03 0.459E+03 -.976E+03   -.668E+03 -.458E+03 0.985E+03   -.209E+00 -.838E+00 -.832E+01
   0.105E+03 -.219E+03 -.254E+03   -.950E+02 0.219E+03 0.254E+03   -.991E+01 -.843E+00 0.664E+00
   -.126E+03 -.234E+03 -.264E+03   0.130E+03 0.242E+03 0.265E+03   -.457E+01 -.793E+01 -.158E+01
   -.250E+03 0.125E+03 -.235E+03   0.243E+03 -.133E+03 0.238E+03   0.644E+01 0.894E+01 -.291E+01
   -.297E+03 -.273E+02 -.302E+03   0.286E+03 0.275E+02 0.299E+03   0.110E+02 -.200E+00 0.326E+01
   0.295E+03 -.599E+02 0.284E+03   -.303E+03 0.603E+02 -.286E+03   0.899E+01 -.403E+00 0.248E+01
   0.165E+03 -.329E+02 0.262E+03   -.174E+03 0.333E+02 -.264E+03   0.887E+01 -.415E+00 0.114E+01
   0.188E+03 0.276E+03 0.315E+03   -.182E+03 -.267E+03 -.311E+03   -.600E+01 -.958E+01 -.426E+01
   0.723E+02 0.169E+03 0.243E+03   -.680E+02 -.159E+03 -.242E+03   -.420E+01 -.993E+01 -.793E+00
   -.147E+03 -.223E+03 -.188E+03   0.141E+03 0.231E+03 0.190E+03   0.596E+01 -.837E+01 -.159E+01
   0.291E+03 0.106E+03 -.215E+03   -.287E+03 -.106E+03 0.217E+03   -.374E+01 0.422E+00 -.233E+01
   -.113E+03 -.260E+03 0.215E+03   0.117E+03 0.256E+03 -.220E+03   -.441E+01 0.371E+01 0.481E+01
   0.287E+03 -.637E+02 -.215E+03   -.286E+03 0.577E+02 0.217E+03   -.102E+01 0.600E+01 -.238E+01
   -.137E+02 -.337E+03 0.262E+03   0.269E+01 0.338E+03 -.266E+03   0.110E+02 -.122E+01 0.388E+01
   -.145E+03 -.258E+03 0.227E+03   0.155E+03 0.254E+03 -.233E+03   -.945E+01 0.394E+01 0.638E+01
   0.184E+03 -.969E+02 0.261E+03   -.194E+03 0.101E+03 -.266E+03   0.103E+02 -.450E+01 0.482E+01
   0.171E+03 -.152E+02 0.268E+03   -.171E+03 0.196E+02 -.271E+03   0.956E-01 -.443E+01 0.214E+01
   0.265E+02 -.559E+02 -.201E+03   -.298E+02 0.510E+02 0.206E+03   0.338E+01 0.501E+01 -.487E+01
   -.111E+03 0.178E+03 -.186E+03   0.110E+03 -.175E+03 0.186E+03   0.948E+00 -.375E+01 0.567E+00
   0.649E+02 -.346E+03 -.494E+01   -.632E+02 0.357E+03 0.102E+02   -.171E+01 -.114E+02 -.520E+01
   0.818E+02 0.197E+03 0.175E+03   -.807E+02 -.198E+03 -.176E+03   -.108E+01 0.389E+00 0.652E+00
   -.234E+03 0.456E+02 0.115E+03   0.233E+03 -.412E+02 -.117E+03   0.122E+01 -.445E+01 0.114E+01
   0.416E+01 -.196E+03 -.239E+03   -.322E+01 0.207E+03 0.244E+03   -.994E+00 -.108E+02 -.550E+01
   0.834E+01 0.132E+03 0.994E+02   -.941E+01 -.126E+03 -.959E+02   0.121E+01 -.651E+01 -.370E+01
   -.109E+03 0.784E+01 -.930E+02   0.107E+03 -.429E+01 0.902E+02   0.225E+01 -.370E+01 0.292E+01
   -.114E+02 -.846E+02 0.711E+02   0.100E+02 0.861E+02 -.695E+02   0.151E+01 -.158E+01 -.165E+01
   0.154E+02 0.112E+03 0.860E+02   -.187E+02 -.111E+03 -.848E+02   0.342E+01 -.142E+01 -.126E+01
   -.115E+03 0.894E+02 0.132E+03   0.117E+03 -.839E+02 -.129E+03   -.254E+01 -.573E+01 -.282E+01
   -.143E+03 0.839E+02 -.968E+01   0.139E+03 -.828E+02 0.592E+01   0.437E+01 -.120E+01 0.395E+01
   -.114E+03 0.499E+02 -.945E+02   0.108E+03 -.459E+02 0.904E+02   0.561E+01 -.415E+01 0.427E+01
   0.910E+02 -.135E+02 0.981E+02   -.907E+02 0.131E+02 -.975E+02   -.254E+00 0.422E+00 -.542E+00
   -.141E+03 -.339E+02 0.755E+02   0.141E+03 0.307E+02 -.734E+02   0.631E-01 0.343E+01 -.226E+01
   0.130E+03 0.110E+03 -.870E+02   -.131E+03 -.112E+03 0.849E+02   0.512E+00 0.215E+01 0.220E+01
   0.379E+02 -.617E+02 -.101E+03   -.386E+02 0.625E+02 0.101E+03   0.699E+00 -.884E+00 0.815E-01
   -.296E+01 0.242E+02 -.105E+03   0.667E+01 -.234E+02 0.104E+03   -.386E+01 -.877E+00 0.108E+01
   -.138E+03 -.529E+02 0.904E+02   0.138E+03 0.474E+02 -.876E+02   0.618E-01 0.582E+01 -.294E+01
   0.926E+02 0.124E+03 -.688E+02   -.898E+02 -.126E+03 0.671E+02   -.297E+01 0.194E+01 0.181E+01
   -.140E+03 0.871E+02 -.328E+03   0.156E+03 -.701E+02 0.355E+03   -.160E+02 -.171E+02 -.269E+02
   0.559E+02 0.208E+03 -.354E+03   -.479E+02 -.204E+03 0.385E+03   -.799E+01 -.469E+01 -.311E+02
   0.131E+03 -.158E+03 -.255E+03   -.141E+03 0.173E+03 0.265E+03   0.100E+02 -.152E+02 -.936E+01
   -.116E+03 0.157E+02 0.320E+03   0.114E+03 0.118E+02 -.344E+03   0.197E+01 -.276E+02 0.243E+02
   0.202E+03 -.202E+03 0.345E+03   -.212E+03 0.221E+03 -.360E+03   0.949E+01 -.192E+02 0.141E+02
   0.964E+02 -.271E+03 -.308E+03   -.109E+03 0.287E+03 0.320E+03   0.126E+02 -.166E+02 -.116E+02
   -.243E+03 -.545E+02 0.338E+03   0.239E+03 0.814E+02 -.360E+03   0.430E+01 -.269E+02 0.218E+02
   -.120E+03 -.191E+03 -.241E+03   0.956E+02 0.207E+03 0.257E+03   0.239E+02 -.159E+02 -.159E+02
   0.137E+03 -.142E+03 0.184E+03   -.162E+03 0.132E+03 -.193E+03   0.249E+02 0.937E+01 0.877E+01
   0.140E+03 -.221E+03 0.322E+03   -.148E+03 0.240E+03 -.335E+03   0.775E+01 -.184E+02 0.131E+02
   -.319E+02 0.188E+03 -.329E+03   0.398E+02 -.176E+03 0.359E+03   -.801E+01 -.112E+02 -.298E+02
   -.125E+03 0.160E+02 0.322E+03   0.126E+03 0.635E+01 -.347E+03   -.867E+00 -.223E+02 0.253E+02
   0.350E+02 0.157E+03 0.123E+01   -.557E+02 -.143E+03 0.175E+02   0.209E+02 -.144E+02 -.188E+02
   -.138E+03 0.935E+02 0.327E+03   0.125E+03 -.952E+02 -.357E+03   0.131E+02 0.178E+01 0.296E+02
   0.438E+02 0.108E+03 -.311E+03   -.635E+02 -.913E+02 0.337E+03   0.198E+02 -.166E+02 -.260E+02
   0.714E+02 0.169E+03 0.327E+03   -.517E+02 -.175E+03 -.353E+03   -.198E+02 0.603E+01 0.268E+02
   0.166E+03 0.300E+02 -.269E+03   -.166E+03 -.525E+02 0.286E+03   -.226E+00 0.226E+02 -.175E+02
   -.196E+03 0.864E+02 0.341E+03   0.183E+03 -.890E+02 -.371E+03   0.136E+02 0.263E+01 0.302E+02
   -.203E+03 -.410E+03 0.781E+02   0.212E+03 0.431E+03 -.837E+02   -.947E+01 -.204E+02 0.558E+01
   0.805E+02 -.416E+03 0.587E+02   -.670E+02 0.436E+03 -.815E+02   -.135E+02 -.196E+02 0.229E+02
   0.353E+03 0.288E+02 -.934E+02   -.380E+03 -.860E+01 0.959E+02   0.265E+02 -.202E+02 -.258E+01
   -.180E+03 0.286E+03 0.248E+02   0.200E+03 -.318E+03 -.294E+02   -.200E+02 0.324E+02 0.458E+01
   -.134E+03 -.468E+03 0.478E+02   0.137E+03 0.494E+03 -.523E+02   -.243E+01 -.254E+02 0.455E+01
   0.470E+03 -.166E+03 -.827E+02   -.493E+03 0.180E+03 0.895E+02   0.226E+02 -.132E+02 -.686E+01
   -.277E+03 0.288E+03 0.776E+02   0.297E+03 -.319E+03 -.794E+02   -.200E+02 0.305E+02 0.181E+01
   0.384E+03 -.121E+03 -.671E+02   -.408E+03 0.132E+03 0.710E+02   0.239E+02 -.113E+02 -.394E+01
   -.156E+03 0.312E+03 -.535E+02   0.155E+03 -.347E+03 0.476E+02   0.984E+00 0.344E+02 0.584E+01
   0.218E+03 -.375E+03 0.922E+01   -.228E+03 0.393E+03 -.945E+01   0.102E+02 -.188E+02 0.246E+00
   -.455E+03 0.104E+03 -.136E+03   0.479E+03 -.111E+03 0.146E+03   -.245E+02 0.678E+01 -.984E+01
   0.265E+03 -.209E+03 -.153E+02   -.263E+03 0.239E+03 0.283E+02   -.149E+01 -.300E+02 -.130E+02
   0.181E+03 -.497E+03 0.637E+02   -.192E+03 0.516E+03 -.637E+02   0.106E+02 -.189E+02 0.926E-02
   -.323E+03 -.754E+02 -.864E+02   0.356E+03 0.825E+02 0.103E+03   -.330E+02 -.719E+01 -.172E+02
   -.403E+03 0.471E+02 -.198E+03   0.432E+03 -.332E+02 0.208E+03   -.290E+02 -.140E+02 -.102E+02
   0.174E+03 0.400E+03 0.209E+03   -.202E+03 -.418E+03 -.220E+03   0.287E+02 0.185E+02 0.111E+02
   0.208E+03 0.316E+03 0.105E+03   -.240E+03 -.328E+03 -.108E+03   0.322E+02 0.119E+02 0.285E+01
   0.762E+02 0.301E+03 0.982E+02   -.101E+03 -.322E+03 -.103E+03   0.252E+02 0.218E+02 0.503E+01
   -.613E+02 -.813E+02 -.367E+03   0.396E+02 0.839E+02 0.393E+03   0.218E+02 -.264E+01 -.267E+02
   -.991E+01 -.178E+03 -.419E+03   0.207E+02 0.183E+03 0.446E+03   -.108E+02 -.427E+01 -.266E+02
   0.222E+03 0.778E+02 -.344E+03   -.221E+03 -.101E+03 0.372E+03   -.185E+01 0.228E+02 -.279E+02
   0.178E+03 0.288E+03 0.280E+03   -.165E+03 -.308E+03 -.297E+03   -.128E+02 0.197E+02 0.174E+02
   -.167E+03 -.145E+03 0.316E+03   0.187E+03 0.133E+03 -.343E+03   -.205E+02 0.118E+02 0.268E+02
   0.200E+03 0.744E+02 -.328E+03   -.200E+03 -.983E+02 0.357E+03   -.439E+00 0.239E+02 -.287E+02
   0.137E+02 0.147E+03 0.323E+03   0.788E+01 -.157E+03 -.346E+03   -.215E+02 0.102E+02 0.228E+02
   0.430E+02 -.324E+02 -.380E+03   -.397E+02 0.109E+02 0.405E+03   -.327E+01 0.216E+02 -.254E+02
   -.127E+03 -.130E+02 0.283E+03   0.122E+03 0.367E+02 -.304E+03   0.538E+01 -.238E+02 0.211E+02
   -.128E+03 -.133E+03 0.338E+03   0.148E+03 0.119E+03 -.366E+03   -.201E+02 0.144E+02 0.281E+02
   -.131E+03 -.730E+02 -.480E+03   0.140E+03 0.714E+02 0.504E+03   -.918E+01 0.159E+01 -.244E+02
   0.183E+03 0.232E+03 0.273E+03   -.172E+03 -.250E+03 -.291E+03   -.109E+02 0.180E+02 0.182E+02
   0.149E+03 0.601E+02 0.500E+03   -.153E+03 -.691E+02 -.526E+03   0.424E+01 0.903E+01 0.260E+02
   -.277E+03 0.493E+02 -.265E+03   0.283E+03 -.702E+02 0.287E+03   -.610E+01 0.210E+02 -.226E+02
   0.127E+03 0.733E+02 0.488E+03   -.133E+03 -.800E+02 -.514E+03   0.598E+01 0.672E+01 0.261E+02
   0.385E+02 -.123E+03 0.377E+03   -.532E+02 0.108E+03 -.404E+03   0.147E+02 0.144E+02 0.277E+02
   -.989E+02 0.125E+03 -.264E+03   0.119E+03 -.110E+03 0.279E+03   -.202E+02 -.147E+02 -.156E+02
   -.313E+03 -.279E+02 -.318E+03   0.323E+03 0.910E+01 0.341E+03   -.101E+02 0.189E+02 -.228E+02
   0.150E+02 -.568E+02 0.642E+02   -.997E+01 0.481E+02 -.407E+02   -.505E+01 0.881E+01 -.236E+02
   0.523E+02 -.254E+02 0.254E+02   -.466E+02 0.165E+02 -.285E+02   -.575E+01 0.893E+01 0.318E+01
   0.207E+03 0.246E+03 0.461E+02   -.221E+03 -.256E+03 -.199E+02   0.138E+02 0.990E+01 -.263E+02
   -.270E+03 -.617E+02 -.194E+02   0.279E+03 0.682E+02 -.811E+01   -.914E+01 -.652E+01 0.275E+02
   0.192E+03 0.186E+03 0.705E+02   -.201E+03 -.190E+03 -.456E+02   0.949E+01 0.456E+01 -.249E+02
   -.439E+02 0.196E+03 0.796E+02   0.370E+02 -.207E+03 -.551E+02   0.695E+01 0.111E+02 -.246E+02
   -.247E+03 -.421E+02 0.483E+02   0.269E+03 0.434E+02 -.285E+02   -.224E+02 -.130E+01 -.199E+02
   -.244E+03 -.618E+02 -.455E+02   0.252E+03 0.662E+02 0.166E+02   -.765E+01 -.437E+01 0.290E+02
   -.789E+01 -.198E+02 -.122E+01   0.129E+02 0.101E+02 0.188E+01   -.507E+01 0.975E+01 -.645E+00
   0.162E+03 0.608E+02 -.524E+02   -.155E+03 -.617E+02 0.259E+02   -.736E+01 0.849E+00 0.266E+02
   -.204E+03 0.300E+03 -.103E+02   0.219E+03 -.313E+03 0.112E+02   -.146E+02 0.132E+02 -.897E+00
   0.169E+03 0.668E+02 -.485E+02   -.164E+03 -.690E+02 0.234E+02   -.456E+01 0.216E+01 0.252E+02
   0.373E+02 -.102E+03 -.551E+02   -.350E+02 0.103E+03 0.305E+02   -.227E+01 -.121E+01 0.246E+02
   -.136E+03 0.265E+03 -.539E+02   0.142E+03 -.287E+03 0.329E+02   -.643E+01 0.223E+02 0.210E+02
   -.225E+03 0.275E+03 -.172E+02   0.237E+03 -.291E+03 0.167E+02   -.119E+02 0.165E+02 0.490E+00
   -.119E+03 -.133E+03 0.864E+02   0.118E+03 0.128E+03 -.602E+02   0.116E+01 0.500E+01 -.263E+02
   -.734E+02 -.143E+03 -.929E+02   0.741E+02 0.151E+03 0.711E+02   -.684E+00 -.747E+01 0.217E+02
   -.125E+03 -.127E+03 0.532E+02   0.124E+03 0.125E+03 -.246E+02   0.933E+00 0.246E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.151E+01 0.254E+02 0.131E+01   -.151E-11 -.881E-12 0.639E-13   0.175E+01 -.257E+02 -.159E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19480      9.43632     13.22366        -0.017515     -0.072761      0.034679
     -1.49404     10.51761     10.48087        -0.008585      0.001810      0.002649
      5.38951      6.66628      6.06049         0.055970      0.031675     -0.080374
      1.79050      5.44205     10.34542         0.023960     -0.000331      0.007020
      8.57473      1.54226      6.11842        -0.021334     -0.038299      0.037498
     -1.42323     10.73913      7.31433         0.016331      0.016314     -0.026280
      5.38602      6.62800      2.87566        -0.018487     -0.004664      0.028540
      1.55050      5.48022      7.23649        -0.009663     -0.048324     -0.024138
      8.53007      1.39423      3.01394         0.055423     -0.024582     -0.055486
     -1.43057      2.69064      1.58615        -0.032949      0.048275     -0.050162
     -1.38326      5.42827     10.48522        -0.031548     -0.020575      0.129913
      3.01408      8.21938      7.15513        -0.072702      0.017111      0.105920
      5.42531      1.55974      6.23544         0.035519      0.040986      0.088577
     10.89623      0.20054     11.79294         0.004870     -0.010072      0.028793
     10.02375      4.15831      2.78823        -0.009555     -0.058844      0.035358
     -2.91144      8.12205      7.15636         0.015597     -0.145869     -0.072891
      4.07188      3.92828      2.80532         0.030201     -0.003523     -0.101612
      5.28901      9.39701      1.65816         0.103296      0.072617      0.115670
     -3.66633     11.90769      1.52823         0.000606      0.004263      0.075859
      1.49786     10.81145     10.64133         0.001104      0.033274      0.049343
      8.52339      9.29520     11.84347         0.095317     -0.015565     -0.016989
      1.74411      2.77689     11.76241         0.079934     -0.034582     -0.009211
      8.42809      6.71380      6.24601        -0.051587      0.055522     -0.110979
     -1.49881      5.34559      7.30367         0.078365      0.083998     -0.024062
      8.45666      9.31308      1.63415        -0.060911      0.012974     -0.006039
     -3.75169     12.00610     11.72588         0.022695     -0.004857     -0.019982
      5.48943      1.21387      3.02130        -0.015530      0.034260      0.010313
      5.44763      9.44249     11.76661        -0.045623      0.012771     -0.051515
      3.17703      8.15660     10.39613        -0.049816     -0.009200      0.015434
     10.12655      4.12029      6.05272        -0.021198     -0.034335     -0.054777
     -1.26432      2.65242     11.69457        -0.009871      0.001706      0.030687
      1.57886     10.88884      7.38948         0.003727      0.034952     -0.042233
     -3.00410      7.96435     10.41050         0.022183      0.037859      0.038598
      1.59980      2.55054      1.66511         0.002040      0.029978      0.039357
     10.86204      0.12922      1.71559         0.038756      0.014759     -0.017992
      8.38007      6.71474      2.96862         0.008569      0.001884     -0.034707
      3.82862      4.10888      6.03256        -0.058441     -0.006790     -0.003097
     11.66338      1.26539      2.32225         0.010778      0.011862      0.009964
     -2.23201      9.16062     11.06280         0.028260      0.051921     -0.021094
      0.27611      5.84514     10.63810        -0.059943     -0.004486      0.005487
     -1.91825      6.66319      6.72409        -0.008797     -0.015266      0.002623
      1.82458      6.98544      6.83528         0.012795     -0.003629     -0.019540
      7.10157      1.99868      6.46367        -0.032153     -0.009508      0.003450
      4.94455     10.77581     11.29054        -0.019543      0.041388     -0.035848
      7.03050      9.67622      1.97901        -0.055190      0.001146      0.005586
     -4.80701     10.90959     11.55778         0.000203     -0.037053      0.000354
      8.85665      2.87724      2.58797         0.005432      0.033675     -0.027439
      4.55552      5.32301      6.63584        -0.025439     -0.039419      0.020364
      5.06478      2.53092      2.38402        -0.042496      0.068294     -0.040600
      2.26708      9.19684     11.04134         0.026124     -0.074751     -0.025158
      0.17082     10.82530      6.77006        -0.016556      0.000743     -0.016284
      9.25961      5.16839      6.68545        -0.004581     -0.001831      0.065597
      0.14348      2.57248     11.09252         0.023717      0.003105     -0.044313
      2.17285      1.16536      2.00430         0.007309     -0.022868      0.035337
      6.98478      6.66566      2.33374         0.021658      0.018697      0.000320
     11.52681      4.06779      2.06020         0.069606     -0.055614     -0.035782
     -2.55540     11.73510     10.78270        -0.006301     -0.040990     -0.011475
     -1.87879      4.01024     11.34955        -0.012626      0.051498     -0.025291
     -2.27675      4.17161      6.56643        -0.024723     -0.032569     -0.013141
      4.49723      7.93594      6.38248         0.033048      0.014330      0.017999
      4.88763      0.17402      7.07755         0.000402      0.010284     -0.010289
      4.61786      8.28648     11.03973         0.001312     -0.034023     -0.021086
      4.75334      8.02377      2.48418        -0.028616     -0.062895      0.022593
      4.73981      0.03754      2.41072        -0.029859     -0.059501     -0.048490
     -4.50183      7.96478      6.65206         0.037842      0.001848      0.020479
      2.40376      4.22500     11.14662        -0.014044      0.011908     -0.004039
      2.44403      3.63725      2.31200         0.019310      0.031517      0.026754
      9.33274      0.07938     11.21000         0.003062      0.026545     -0.000304
      8.96367      8.14464      2.57335         0.017496     -0.029469      0.033954
      9.08548      0.27915      7.04537         0.008425      0.007741     -0.034038
      2.31328      4.33229      6.32402         0.027067      0.057311      0.002109
     -4.46928      8.13655     10.79467        -0.038537     -0.004216     -0.000551
      9.37859      0.26486      2.17939        -0.063419      0.008807      0.010777
      0.19437      2.64473      2.22107         0.004497     -0.004126      0.025237
     -0.12118     10.72176     11.21724        -0.024444     -0.016507     -0.018663
     -2.45462      6.69547     11.02845        -0.013258      0.004646     -0.013353
     -0.02631      5.03918      6.96080         0.017796      0.024278      0.009117
      2.44185      9.82918      6.74444        -0.001183     -0.000747     -0.013650
      4.31390      2.85079      6.71285         0.023744     -0.031808      0.011256
      6.86915      9.18257     11.31994         0.070013      0.005588     -0.017607
      4.45679     10.80392      2.22778         0.002852      0.006232      0.017631
      2.62263      1.33420     11.30269        -0.045531      0.059147     -0.011333
      9.26213      5.68737      2.32424        -0.017084      0.049049      0.014727
      6.80317      6.62910      6.76478         0.003683     -0.022929      0.023362
      6.98214      0.97096      2.69102         0.033079     -0.022509     -0.054874
     -2.08519      9.50851      6.58412        -0.008771      0.007589     -0.032712
      2.75503      6.74415     10.78247        -0.016383      0.030773      0.023202
      4.71826      5.37198      2.17788        -0.009135     -0.054094      0.026002
     11.76320      1.58061     11.17495        -0.028427     -0.041303     -0.017896
     -4.46061     10.39417      1.86017         0.017206      0.018690      0.004123
      9.68376      2.71046      6.50447         0.033659      0.005136      0.023611
     -1.17046      2.47592     13.19829        -0.005995      0.003661      0.074005
     -1.33171     10.42077      8.90025        -0.004398     -0.009651      0.101851
     -1.75442      5.16643      8.77373         0.000822     -0.008827     -0.057372
      3.30775      8.31323      8.91208        -0.021026      0.025943     -0.011564
      5.27570      1.24446      4.51515         0.021953      0.025863      0.054707
      5.29073      9.22361     13.25036         0.013492      0.023145      0.036224
     -3.22338     12.01196     13.15404        -0.027311      0.020658      0.016343
     10.24231      4.22600      4.56936        -0.027902     -0.003622     -0.030687
      5.50482      6.42136      4.46717         0.005644      0.017116      0.016659
     -2.80166      7.99699      8.92269         0.005920     -0.000235      0.005936
      1.97996      5.19401      8.75158        -0.009754      0.005262     -0.023057
      4.01232      4.01086      4.54656         0.026385      0.020304      0.007209
     10.90811      0.16257      0.20684        -0.006112     -0.009688     -0.014843
      8.57758      8.81356      0.20175        -0.009467      0.007517     -0.000613
      8.80578      1.11932      4.58619        -0.029744      0.008008     -0.012136
      1.51998     10.74492      8.88090        -0.001212     -0.040192      0.013714
      1.62447      2.74708      0.15956        -0.009377     -0.043497     -0.129307
      8.36823      6.64669      4.45845         0.005595     -0.037219      0.034086
 -----------------------------------------------------------------------------------
    total drift:                                0.236980     -0.334938     -0.285380


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.12453794 eV

  energy  without entropy=    -1006.12453794  energy(sigma->0) =    -1006.12453794
 


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


    POTLOK:  cpu time      2.2353: real time      2.2406


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


 stress matrix after NEB project (eV)
      0.08493      0.01177     -0.04109
      0.01165      0.04874     -0.11353
     -0.04028     -0.11523     -0.89275
  FORCES: max atom, RMS     0.171239    0.063832
  FORCE total and by dimension    0.666429    0.145869
  Stress total and by dimension    0.914520    0.892751


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


    WAVPRE:  cpu time     11.1191: real time     11.1975
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43023.13 KBytes
  max/ min on nodes  :       1529.13        927.71

    ORTHCH:  cpu time      0.1725: real time      0.1729
    POTLOK:  cpu time      2.2434: real time      2.2487
    EDDIAG:  cpu time      0.4565: real time      0.4577
     LOOP+:  cpu time    127.3364: real time    127.7128


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




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


    TRIAL :  cpu time      2.5635: real time      2.5696
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5712: real time      2.5772

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) : 0.7525236E-01  (-0.8483841E+00)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2002585 magnetization      -0.0057841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61775.02118299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62283214
  PAW double counting   =     84679.98548704   -92113.58360433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.17697767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.04928568 eV

  energy without entropy =    -1006.04928568  energy(sigma->0) =    -1006.04928568


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




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


    TRIAL :  cpu time      3.1239: real time      3.1313
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1249: real time      3.1326

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.7253785E-01  (-0.7253784E-01)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2002585 magnetization      -0.0057841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61775.02118299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62283214
  PAW double counting   =     84679.98548704   -92113.58360433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.24951552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12182353 eV

  energy without entropy =    -1006.12182353  energy(sigma->0) =    -1006.12182353


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




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


    TRIAL :  cpu time      3.0782: real time      3.0854
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0792: real time      3.0867

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.3979286E-02  (-0.3979284E-02)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2002585 magnetization      -0.0057841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61775.02118299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62283214
  PAW double counting   =     84679.98548704   -92113.58360433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.25349481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12580282 eV

  energy without entropy =    -1006.12580282  energy(sigma->0) =    -1006.12580282


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




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


    TRIAL :  cpu time      3.2035: real time      3.2111
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2047: real time      3.2124

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.4705661E-03  (-0.4705676E-03)
 number of electron     771.0000217 magnetization       1.0000001
 augmentation part      164.2002585 magnetization      -0.0057841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61775.02118299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62283214
  PAW double counting   =     84679.98548704   -92113.58360433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.25396537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12627339 eV

  energy without entropy =    -1006.12627339  energy(sigma->0) =    -1006.12627339


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




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


    TRIAL :  cpu time      3.1323: real time      3.1397
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      3.2695: real time      3.2776

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.7340987E-04  (-0.7341008E-04)
 number of electron     771.0000202 magnetization       1.0000001
 augmentation part      164.2040898 magnetization      -0.0063818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61775.02118299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62283214
  PAW double counting   =     84679.98548704   -92113.58360433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.25403878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12634680 eV

  energy without entropy =    -1006.12634680  energy(sigma->0) =    -1006.12634680


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




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


    POTLOK:  cpu time      0.3979: real time      0.3988
    SETDIJ:  cpu time      1.7718: real time      1.7760
    TRIAL :  cpu time      1.6856: real time      1.6900
    CORREC:  cpu time     12.7080: real time     12.7412
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     16.7013: real time     16.7449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1211928E-01  (-0.6440229E-04)
 number of electron     771.0000202 magnetization       1.0000001
 augmentation part      164.2102377 magnetization      -0.0063407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61760.38257586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73362207
  PAW double counting   =     84680.98906010   -92115.54646170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.03203226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11422752 eV

  energy without entropy =    -1006.11422752  energy(sigma->0) =    -1006.11422752


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




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


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.8466: real time      1.8510
    TRIAL :  cpu time      1.7699: real time      1.7743
    CORREC:  cpu time     12.4197: real time     12.4501
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time     16.6001: real time     16.6409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8538859E-03  (-0.5468186E-03)
 number of electron     771.0000202 magnetization       1.0000001
 augmentation part      164.2074872 magnetization      -0.0067583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61762.49300872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84410684
  PAW double counting   =     84680.32431970   -92115.32851466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.58614470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11508141 eV

  energy without entropy =    -1006.11508141  energy(sigma->0) =    -1006.11508141


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




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


    POTLOK:  cpu time      0.4281: real time      0.4291
    SETDIJ:  cpu time      1.8799: real time      1.8843
    TRIAL :  cpu time      1.7000: real time      1.7043
    CORREC:  cpu time      3.2026: real time      3.2104
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.3554: real time      7.3737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3793464E-02  (-0.5815791E-03)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2191803 magnetization      -0.0062057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61766.18787249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13194613
  PAW double counting   =     84668.76086513   -92102.56144871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.38652505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11887487 eV

  energy without entropy =    -1006.11887487  energy(sigma->0) =    -1006.11887487


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




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


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.8400: real time      1.8443
    TRIAL :  cpu time      1.6765: real time      1.6808
    CORREC:  cpu time      3.1159: real time      3.1235
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.2140: real time      7.2321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5942740E-03  (-0.3946011E-03)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2292637 magnetization      -0.0059550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61766.74036768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17401672
  PAW double counting   =     84667.29926742   -92101.42341865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.55312709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11946914 eV

  energy without entropy =    -1006.11946914  energy(sigma->0) =    -1006.11946914


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




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


    POTLOK:  cpu time      0.4399: real time      0.4409
    SETDIJ:  cpu time      1.8529: real time      1.8572
    TRIAL :  cpu time      1.6742: real time      1.6784
    CORREC:  cpu time      3.0827: real time      3.0902
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1885: real time      7.2063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4171716E-03  (-0.1703911E-03)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2293037 magnetization      -0.0061568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.27193033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20709893
  PAW double counting   =     84666.78462801   -92101.27427714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.68956591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11988632 eV

  energy without entropy =    -1006.11988632  energy(sigma->0) =    -1006.11988632


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




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


    POTLOK:  cpu time      0.4110: real time      0.4120
    SETDIJ:  cpu time      1.8547: real time      1.8591
    TRIAL :  cpu time      1.7611: real time      1.7655
    CORREC:  cpu time      3.0644: real time      3.0720
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.2283: real time      7.2465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828034E-03  (-0.5955268E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2265436 magnetization      -0.0062853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.32859830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21143072
  PAW double counting   =     84666.91556807   -92101.39212984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.65049990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12006912 eV

  energy without entropy =    -1006.12006912  energy(sigma->0) =    -1006.12006912


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




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


    POTLOK:  cpu time      0.3994: real time      0.4004
    SETDIJ:  cpu time      1.8696: real time      1.8740
    TRIAL :  cpu time      1.7483: real time      1.7527
    CORREC:  cpu time      3.1078: real time      3.1154
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.2793: real time      7.2973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5811828E-04  (-0.2965016E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2246168 magnetization      -0.0063472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.28005723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20795725
  PAW double counting   =     84667.23238811   -92101.61721030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.78736520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12012724 eV

  energy without entropy =    -1006.12012724  energy(sigma->0) =    -1006.12012724


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




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


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8396: real time      1.8439
    TRIAL :  cpu time      1.6763: real time      1.6805
    CORREC:  cpu time      3.0810: real time      3.0885
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1908: real time      7.2086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2831999E-04  (-0.2476829E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2230468 magnetization      -0.0063831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.25165655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20543537
  PAW double counting   =     84667.51238192   -92101.84000468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.87047175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12015556 eV

  energy without entropy =    -1006.12015556  energy(sigma->0) =    -1006.12015556


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




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


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8649: real time      1.8693
    TRIAL :  cpu time      1.6940: real time      1.6983
    CORREC:  cpu time      3.0834: real time      3.0910
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2053: real time      7.2233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530011E-04  (-0.2255544E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2217398 magnetization      -0.0064055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.22066399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20292467
  PAW double counting   =     84667.76495331   -92102.04701531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.94453967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12018086 eV

  energy without entropy =    -1006.12018086  energy(sigma->0) =    -1006.12018086


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




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


    POTLOK:  cpu time      0.4020: real time      0.4029
    SETDIJ:  cpu time      1.8621: real time      1.8664
    TRIAL :  cpu time      1.7796: real time      1.7840
    CORREC:  cpu time      3.1219: real time      3.1296
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.3199: real time      7.3378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2478213E-04  (-0.2122623E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2206376 magnetization      -0.0064189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.19133550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20055224
  PAW double counting   =     84668.00268175   -92102.24865979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.00760447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12020564 eV

  energy without entropy =    -1006.12020564  energy(sigma->0) =    -1006.12020564


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




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


    POTLOK:  cpu time      0.4028: real time      0.4038
    SETDIJ:  cpu time      1.8874: real time      1.8919
    TRIAL :  cpu time      1.7440: real time      1.7483
    CORREC:  cpu time      3.1431: real time      3.1508
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.3432: real time      7.3612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2479668E-04  (-0.2018560E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2197091 magnetization      -0.0064266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.16313062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19829905
  PAW double counting   =     84668.22641916   -92102.44335623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.06262193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12023044 eV

  energy without entropy =    -1006.12023044  energy(sigma->0) =    -1006.12023044


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




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


    POTLOK:  cpu time      0.4756: real time      0.4767
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      1.7208: real time      1.7251
    CORREC:  cpu time      3.0792: real time      3.0867
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2713: real time      7.2894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2467896E-04  (-0.1953935E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2189131 magnetization      -0.0064291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.13723557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19622647
  PAW double counting   =     84668.43578136   -92102.62955106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.10963645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12025511 eV

  energy without entropy =    -1006.12025511  energy(sigma->0) =    -1006.12025511


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




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


    POTLOK:  cpu time      0.4020: real time      0.4030
    SETDIJ:  cpu time      1.8460: real time      1.8504
    TRIAL :  cpu time      1.8394: real time      1.8440
    CORREC:  cpu time      3.1406: real time      3.1483
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3656: real time      7.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2493497E-04  (-0.1942874E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2182114 magnetization      -0.0064289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.11370118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19433697
  PAW double counting   =     84668.63220534   -92102.80712911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15015220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12028005 eV

  energy without entropy =    -1006.12028005  energy(sigma->0) =    -1006.12028005


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




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


    POTLOK:  cpu time      0.4006: real time      0.4015
    SETDIJ:  cpu time      1.8487: real time      1.8531
    TRIAL :  cpu time      1.8298: real time      1.8344
    CORREC:  cpu time      3.1757: real time      3.1834
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3936: real time      7.4116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2590685E-04  (-0.1941954E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2175857 magnetization      -0.0064273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.09248534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19262112
  PAW double counting   =     84668.81943930   -92102.97862645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18541472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12030596 eV

  energy without entropy =    -1006.12030596  energy(sigma->0) =    -1006.12030596


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




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


    POTLOK:  cpu time      0.4013: real time      0.4023
    SETDIJ:  cpu time      1.8508: real time      1.8552
    TRIAL :  cpu time      1.8027: real time      1.8072
    CORREC:  cpu time      3.3058: real time      3.3143
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.5160: real time      7.5351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2679773E-04  (-0.1945848E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2170230 magnetization      -0.0064248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.07413842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19111564
  PAW double counting   =     84668.99693652   -92103.14281027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.21559636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12033275 eV

  energy without entropy =    -1006.12033275  energy(sigma->0) =    -1006.12033275


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




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


    POTLOK:  cpu time      0.4654: real time      0.4678
    SETDIJ:  cpu time      1.8527: real time      1.8582
    TRIAL :  cpu time      1.7116: real time      1.7162
    CORREC:  cpu time      3.1140: real time      3.1224
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2811: real time      7.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2766881E-04  (-0.1968265E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2165072 magnetization      -0.0064225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.05925491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18986106
  PAW double counting   =     84669.16365907   -92103.29819991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24058586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12036042 eV

  energy without entropy =    -1006.12036042  energy(sigma->0) =    -1006.12036042


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




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


    POTLOK:  cpu time      0.4029: real time      0.4039
    SETDIJ:  cpu time      1.8797: real time      1.8846
    TRIAL :  cpu time      1.8290: real time      1.8343
    CORREC:  cpu time      3.1051: real time      3.1134
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3564: real time      7.3764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2841352E-04  (-0.1953991E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2160476 magnetization      -0.0064185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.04809779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18887348
  PAW double counting   =     84669.31952205   -92103.44407080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26077591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12038884 eV

  energy without entropy =    -1006.12038884  energy(sigma->0) =    -1006.12038884


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




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


    POTLOK:  cpu time      0.4043: real time      0.4053
    SETDIJ:  cpu time      1.8662: real time      1.8710
    TRIAL :  cpu time      1.7686: real time      1.7737
    CORREC:  cpu time      3.1725: real time      3.1809
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3499: real time      7.3697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2760378E-04  (-0.1772691E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2156925 magnetization      -0.0064173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.04156769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18822398
  PAW double counting   =     84669.45761768   -92103.57365917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.27519136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12041644 eV

  energy without entropy =    -1006.12041644  energy(sigma->0) =    -1006.12041644


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




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


    POTLOK:  cpu time      0.4041: real time      0.4053
    SETDIJ:  cpu time      1.8591: real time      1.8639
    TRIAL :  cpu time      1.7215: real time      1.7261
    CORREC:  cpu time      3.1950: real time      3.2038
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      7.3525: real time      7.3727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2202776E-04  (-0.1585030E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2154367 magnetization      -0.0064142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.03960919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18793325
  PAW double counting   =     84669.56059787   -92103.67000851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.28351203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12043847 eV

  energy without entropy =    -1006.12043847  energy(sigma->0) =    -1006.12043847


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




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


    POTLOK:  cpu time      0.4698: real time      0.4709
    SETDIJ:  cpu time      1.8595: real time      1.8643
    TRIAL :  cpu time      1.7498: real time      1.7547
    CORREC:  cpu time      3.1469: real time      3.1554
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3638: real time      7.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1733372E-04  (-0.3222492E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2147262 magnetization      -0.0064088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.04077627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18790073
  PAW double counting   =     84669.63167175   -92103.73638014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.28703200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12045580 eV

  energy without entropy =    -1006.12045580  energy(sigma->0) =    -1006.12045580


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




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


    POTLOK:  cpu time      0.4051: real time      0.4063
    SETDIJ:  cpu time      1.8720: real time      1.8766
    TRIAL :  cpu time      1.9304: real time      1.9358
    CORREC:  cpu time      3.1619: real time      3.1706
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.5120: real time      7.5327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4276913E-04  (-0.1547114E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2145867 magnetization      -0.0064092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.04585569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18793235
  PAW double counting   =     84669.82693919   -92103.91834403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.29533053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12049857 eV

  energy without entropy =    -1006.12049857  energy(sigma->0) =    -1006.12049857


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




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


    POTLOK:  cpu time      0.4037: real time      0.4047
    SETDIJ:  cpu time      1.8621: real time      1.8669
    TRIAL :  cpu time      1.7305: real time      1.7354
    CORREC:  cpu time      3.2017: real time      3.2102
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3373: real time      7.3571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1509066E-04  (-0.2051744E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2141618 magnetization      -0.0064078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.04891827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18808219
  PAW double counting   =     84669.86135178   -92103.95026494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.29492456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12051366 eV

  energy without entropy =    -1006.12051366  energy(sigma->0) =    -1006.12051366


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




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


    POTLOK:  cpu time      0.4081: real time      0.4091
    SETDIJ:  cpu time      1.8766: real time      1.8815
    TRIAL :  cpu time      1.6874: real time      1.6923
    CORREC:  cpu time      3.4786: real time      3.4878
    CHARGE:  cpu time      0.1448: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.5966: real time      7.6175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2325693E-04  (-0.4710161E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2130719 magnetization      -0.0064020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.05846356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18856671
  PAW double counting   =     84669.96260106   -92104.04391849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.29348276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12053692 eV

  energy without entropy =    -1006.12053692  energy(sigma->0) =    -1006.12053692


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




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


    POTLOK:  cpu time      0.4580: real time      0.4590
    SETDIJ:  cpu time      1.8525: real time      1.8573
    TRIAL :  cpu time      1.7180: real time      1.7230
    CORREC:  cpu time      3.1327: real time      3.1412
    CHARGE:  cpu time      0.1365: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2989: real time      7.3189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5973766E-04  (-0.1974098E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2129706 magnetization      -0.0064010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.08389047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18989188
  PAW double counting   =     84670.22054936   -92104.28253599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.28877157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12059666 eV

  energy without entropy =    -1006.12059666  energy(sigma->0) =    -1006.12059666


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




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


    POTLOK:  cpu time      0.4053: real time      0.4062
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.9419: real time      1.9474
    CORREC:  cpu time      3.2069: real time      3.2154
    CHARGE:  cpu time      0.1378: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5530: real time      7.5739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1926653E-04  (-0.1199961E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2127231 magnetization      -0.0063997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.08720641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19009579
  PAW double counting   =     84670.23920857   -92104.29937935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.28749465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12061592 eV

  energy without entropy =    -1006.12061592  energy(sigma->0) =    -1006.12061592


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




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


    POTLOK:  cpu time      0.4029: real time      0.4038
    SETDIJ:  cpu time      1.8748: real time      1.8797
    TRIAL :  cpu time      1.7178: real time      1.7228
    CORREC:  cpu time      3.1998: real time      3.2084
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3331: real time      7.3531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243578E-04  (-0.1969312E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2121638 magnetization      -0.0063977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.09536696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19058963
  PAW double counting   =     84670.28705268   -92104.34263273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.28443111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12062836 eV

  energy without entropy =    -1006.12062836  energy(sigma->0) =    -1006.12062836


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




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


    POTLOK:  cpu time      0.4080: real time      0.4090
    SETDIJ:  cpu time      1.8568: real time      1.8616
    TRIAL :  cpu time      1.7058: real time      1.7107
    CORREC:  cpu time      3.3703: real time      3.3792
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.4897: real time      7.5100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2280160E-04  (-0.1118891E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2119864 magnetization      -0.0063984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.11376303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19171439
  PAW double counting   =     84670.39101827   -92104.43581815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.27796277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12065116 eV

  energy without entropy =    -1006.12065116  energy(sigma->0) =    -1006.12065116


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




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


    POTLOK:  cpu time      0.4376: real time      0.4389
    SETDIJ:  cpu time      1.8649: real time      1.8698
    TRIAL :  cpu time      1.7307: real time      1.7353
    CORREC:  cpu time      3.1459: real time      3.1546
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.3432: real time      7.3635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131000E-04  (-0.1201366E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2116485 magnetization      -0.0063995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.11982328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19209200
  PAW double counting   =     84670.42000092   -92104.46099074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.27610150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12066247 eV

  energy without entropy =    -1006.12066247  energy(sigma->0) =    -1006.12066247


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




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


    POTLOK:  cpu time      0.4038: real time      0.4048
    SETDIJ:  cpu time      1.8811: real time      1.8860
    TRIAL :  cpu time      1.7763: real time      1.7815
    CORREC:  cpu time      3.1855: real time      3.1940
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3843: real time      7.4043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252136E-04  (-0.6345425E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2114869 magnetization      -0.0064000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.13155682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19282119
  PAW double counting   =     84670.47598290   -92104.50966993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.27241246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12067499 eV

  energy without entropy =    -1006.12067499  energy(sigma->0) =    -1006.12067499


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




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


    POTLOK:  cpu time      0.4042: real time      0.4055
    SETDIJ:  cpu time      1.8615: real time      1.8662
    TRIAL :  cpu time      1.6844: real time      1.6892
    CORREC:  cpu time      3.2013: real time      3.2098
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2906: real time      7.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6252259E-05  (-0.1145669E-04)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2110632 magnetization      -0.0064012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.13754298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19319603
  PAW double counting   =     84670.50171535   -92104.53183367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.27037611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12068124 eV

  energy without entropy =    -1006.12068124  energy(sigma->0) =    -1006.12068124


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




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


    POTLOK:  cpu time      0.4072: real time      0.4085
    SETDIJ:  cpu time      1.8582: real time      1.8630
    TRIAL :  cpu time      1.6840: real time      1.6886
    CORREC:  cpu time      3.2890: real time      3.2980
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3793: real time      7.3997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342074E-04  (-0.6118351E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2108969 magnetization      -0.0064025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.15344892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19419280
  PAW double counting   =     84670.56765850   -92104.58825806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26499912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12069466 eV

  energy without entropy =    -1006.12069466  energy(sigma->0) =    -1006.12069466


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




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


    POTLOK:  cpu time      0.4411: real time      0.4422
    SETDIJ:  cpu time      1.8307: real time      1.8355
    TRIAL :  cpu time      1.7515: real time      1.7564
    CORREC:  cpu time      3.1334: real time      3.1418
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2948: real time      7.3147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6129208E-05  (-0.9046791E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2105144 magnetization      -0.0064051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.15991481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19460176
  PAW double counting   =     84670.59133878   -92104.60804940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26283725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12070079 eV

  energy without entropy =    -1006.12070079  energy(sigma->0) =    -1006.12070079


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




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


    POTLOK:  cpu time      0.4074: real time      0.4086
    SETDIJ:  cpu time      1.8563: real time      1.8610
    TRIAL :  cpu time      1.7412: real time      1.7462
    CORREC:  cpu time      3.1606: real time      3.1690
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3037: real time      7.3234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018053E-04  (-0.6271266E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2103355 magnetization      -0.0064061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.17486278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19554512
  PAW double counting   =     84670.64626211   -92104.65397448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.25784107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12071097 eV

  energy without entropy =    -1006.12071097  energy(sigma->0) =    -1006.12071097


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




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


    POTLOK:  cpu time      0.4146: real time      0.4159
    SETDIJ:  cpu time      1.8440: real time      1.8488
    TRIAL :  cpu time      1.6754: real time      1.6799
    CORREC:  cpu time      3.1730: real time      3.1819
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.2754: real time      7.2960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6573988E-05  (-0.6093027E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2100398 magnetization      -0.0064075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.18198486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19599504
  PAW double counting   =     84670.67186971   -92104.67533549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.25542208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12071755 eV

  energy without entropy =    -1006.12071755  energy(sigma->0) =    -1006.12071755


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




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


    POTLOK:  cpu time      0.4071: real time      0.4081
    SETDIJ:  cpu time      1.8454: real time      1.8502
    TRIAL :  cpu time      1.7188: real time      1.7239
    CORREC:  cpu time      3.1331: real time      3.1414
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.2664: real time      7.2861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6638249E-05  (-0.4798307E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2098612 magnetization      -0.0064086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.19385906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19674653
  PAW double counting   =     84670.71317379   -92104.70957830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.25136729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12072419 eV

  energy without entropy =    -1006.12072419  energy(sigma->0) =    -1006.12072419


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




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


    POTLOK:  cpu time      0.4162: real time      0.4172
    SETDIJ:  cpu time      1.8570: real time      1.8618
    TRIAL :  cpu time      1.7722: real time      1.7772
    CORREC:  cpu time      3.2039: real time      3.2124
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3876: real time      7.4075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5265931E-05  (-0.3512540E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2096906 magnetization      -0.0064092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.20109474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19720741
  PAW double counting   =     84670.73691515   -92104.72901495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24890246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12072945 eV

  energy without entropy =    -1006.12072945  energy(sigma->0) =    -1006.12072945


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




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


    POTLOK:  cpu time      0.4065: real time      0.4077
    SETDIJ:  cpu time      1.8526: real time      1.8575
    TRIAL :  cpu time      1.6818: real time      1.6864
    CORREC:  cpu time      3.1727: real time      3.1815
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2515: real time      7.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3889261E-05  (-0.3284491E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2095330 magnetization      -0.0064089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.20803121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19764875
  PAW double counting   =     84670.75998267   -92104.74800504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24648864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12073334 eV

  energy without entropy =    -1006.12073334  energy(sigma->0) =    -1006.12073334


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




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


    POTLOK:  cpu time      0.4063: real time      0.4073
    SETDIJ:  cpu time      1.8640: real time      1.8688
    TRIAL :  cpu time      1.6781: real time      1.6829
    CORREC:  cpu time      3.1223: real time      3.1306
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.2220: real time      7.2418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3458597E-05  (-0.3594786E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2093679 magnetization      -0.0064073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.21435169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19805082
  PAW double counting   =     84670.78128701   -92104.76552558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24435749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12073680 eV

  energy without entropy =    -1006.12073680  energy(sigma->0) =    -1006.12073680


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




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


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.8569: real time      1.8617
    TRIAL :  cpu time      1.6832: real time      1.6880
    CORREC:  cpu time      3.1030: real time      3.1114
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.2451: real time      7.2646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4015397E-05  (-0.3615018E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2092104 magnetization      -0.0064050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.22106166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19848025
  PAW double counting   =     84670.80366073   -92104.78402689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24195338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12074082 eV

  energy without entropy =    -1006.12074082  energy(sigma->0) =    -1006.12074082


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




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


    POTLOK:  cpu time      0.4847: real time      0.4861
    SETDIJ:  cpu time      1.8720: real time      1.8768
    TRIAL :  cpu time      1.7845: real time      1.7893
    CORREC:  cpu time      3.1767: real time      3.1855
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.4912: real time      7.5117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3836845E-05  (-0.3481244E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2090763 magnetization      -0.0064033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.22733573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19887815
  PAW double counting   =     84670.82484497   -92104.80145347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.23983870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12074465 eV

  energy without entropy =    -1006.12074465  energy(sigma->0) =    -1006.12074465


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




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


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.8582: real time      1.8631
    TRIAL :  cpu time      1.6751: real time      1.6799
    CORREC:  cpu time      3.1332: real time      3.1415
    CHARGE:  cpu time      0.1410: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.2214: real time      7.2412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3479305E-05  (-0.6761527E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2087292 magnetization      -0.0063969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.23271782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19922822
  PAW double counting   =     84670.84304355   -92104.81654384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.23791838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12074813 eV

  energy without entropy =    -1006.12074813  energy(sigma->0) =    -1006.12074813


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




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


    POTLOK:  cpu time      0.4096: real time      0.4106
    SETDIJ:  cpu time      1.8468: real time      1.8516
    TRIAL :  cpu time      1.7301: real time      1.7350
    CORREC:  cpu time      3.1339: real time      3.1423
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2666: real time      7.2865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8186718E-05  (-0.3526515E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2085954 magnetization      -0.0063945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.24681201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20013003
  PAW double counting   =     84670.88983711   -92104.85527096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.23280063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12075632 eV

  energy without entropy =    -1006.12075632  energy(sigma->0) =    -1006.12075632


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




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


    POTLOK:  cpu time      0.4854: real time      0.4868
    SETDIJ:  cpu time      1.8416: real time      1.8464
    TRIAL :  cpu time      1.7075: real time      1.7120
    CORREC:  cpu time      3.1149: real time      3.1232
    CHARGE:  cpu time      0.1522: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.3027: real time      7.3226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3575711E-05  (-0.3443277E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2084397 magnetization      -0.0063919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.25208996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20047008
  PAW double counting   =     84670.90697027   -92104.86918755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.23108286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12075989 eV

  energy without entropy =    -1006.12075989  energy(sigma->0) =    -1006.12075989


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




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


    POTLOK:  cpu time      0.4866: real time      0.4877
    SETDIJ:  cpu time      1.9111: real time      1.9160
    TRIAL :  cpu time      1.8133: real time      1.8184
    CORREC:  cpu time      3.2312: real time      3.2399
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.5897: real time      7.6102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3977955E-05  (-0.3175899E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2082938 magnetization      -0.0063887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.25852101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20089064
  PAW double counting   =     84670.92720520   -92104.88582662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.22867221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12076387 eV

  energy without entropy =    -1006.12076387  energy(sigma->0) =    -1006.12076387


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




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


    POTLOK:  cpu time      0.4246: real time      0.4259
    SETDIJ:  cpu time      1.8406: real time      1.8454
    TRIAL :  cpu time      1.6793: real time      1.6839
    CORREC:  cpu time      3.1593: real time      3.1677
    CHARGE:  cpu time      0.1695: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.2746: real time      7.2947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3546433E-05  (-0.3073604E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2081554 magnetization      -0.0063868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.26459247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20128375
  PAW double counting   =     84670.94557561   -92104.90077202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.22642241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12076742 eV

  energy without entropy =    -1006.12076742  energy(sigma->0) =    -1006.12076742


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




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


    POTLOK:  cpu time      0.4849: real time      0.4860
    SETDIJ:  cpu time      1.8537: real time      1.8585
    TRIAL :  cpu time      1.6784: real time      1.6832
    CORREC:  cpu time      3.1438: real time      3.1540
    CHARGE:  cpu time      0.1495: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.3114: real time      7.3330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400259E-05  (-0.2892449E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2080315 magnetization      -0.0063839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.27032321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20166400
  PAW double counting   =     84670.96358828   -92104.91554117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.22431886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12077082 eV

  energy without entropy =    -1006.12077082  energy(sigma->0) =    -1006.12077082


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




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


    POTLOK:  cpu time      0.4852: real time      0.4863
    SETDIJ:  cpu time      1.8475: real time      1.8525
    TRIAL :  cpu time      1.6822: real time      1.6870
    CORREC:  cpu time      3.1001: real time      3.1086
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.2605: real time      7.2806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3051915E-05  (-0.2823166E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2079114 magnetization      -0.0063823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.27582194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20202267
  PAW double counting   =     84670.97853800   -92104.92762026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.22205248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12077387 eV

  energy without entropy =    -1006.12077387  energy(sigma->0) =    -1006.12077387


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




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


    POTLOK:  cpu time      0.4856: real time      0.4870
    SETDIJ:  cpu time      2.0797: real time      2.0851
    TRIAL :  cpu time      1.7684: real time      1.7754
    CORREC:  cpu time      3.2042: real time      3.2121
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.7087: real time      7.7306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2961780E-05  (-0.2678259E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2077975 magnetization      -0.0063796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.28099708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20236822
  PAW double counting   =     84670.99398190   -92104.94019941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.22009060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12077683 eV

  energy without entropy =    -1006.12077683  energy(sigma->0) =    -1006.12077683


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




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


    POTLOK:  cpu time      0.4363: real time      0.4373
    SETDIJ:  cpu time      1.8593: real time      1.8637
    TRIAL :  cpu time      1.6821: real time      1.6863
    CORREC:  cpu time      3.1640: real time      3.1717
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.2850: real time      7.3029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2785571E-05  (-0.2575174E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2076788 magnetization      -0.0063776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.28628834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20271870
  PAW double counting   =     84671.00670915   -92104.95023259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.21784667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12077962 eV

  energy without entropy =    -1006.12077962  energy(sigma->0) =    -1006.12077962


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




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


    POTLOK:  cpu time      0.4342: real time      0.4353
    SETDIJ:  cpu time      1.8481: real time      1.8525
    TRIAL :  cpu time      1.6777: real time      1.6819
    CORREC:  cpu time      3.1133: real time      3.1209
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.2324: real time      7.2536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2765562E-05  (-0.2447396E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2075586 magnetization      -0.0063747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.29166720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20307848
  PAW double counting   =     84671.02106342   -92104.96169513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.21572208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12078238 eV

  energy without entropy =    -1006.12078238  energy(sigma->0) =    -1006.12078238


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




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


    POTLOK:  cpu time      0.4934: real time      0.4946
    SETDIJ:  cpu time      1.8561: real time      1.8605
    TRIAL :  cpu time      1.6840: real time      1.6882
    CORREC:  cpu time      3.1224: real time      3.1300
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2958: real time      7.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699016E-05  (-0.2303991E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2074363 magnetization      -0.0063724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.29731297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20345646
  PAW double counting   =     84671.03394775   -92104.97167100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.21336546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12078508 eV

  energy without entropy =    -1006.12078508  energy(sigma->0) =    -1006.12078508


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




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


    POTLOK:  cpu time      0.4097: real time      0.4107
    SETDIJ:  cpu time      2.1184: real time      2.1234
    TRIAL :  cpu time      1.7603: real time      1.7647
    CORREC:  cpu time      3.2004: real time      3.2082
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.6302: real time      7.6489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2588786E-05  (-0.2111268E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2073184 magnetization      -0.0063695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.30297657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20383762
  PAW double counting   =     84671.04760699   -92104.98229222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.21112361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12078767 eV

  energy without entropy =    -1006.12078767  energy(sigma->0) =    -1006.12078767


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




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


    POTLOK:  cpu time      0.4358: real time      0.4368
    SETDIJ:  cpu time      1.8636: real time      1.8680
    TRIAL :  cpu time      1.6859: real time      1.6901
    CORREC:  cpu time      3.1501: real time      3.1578
    CHARGE:  cpu time      0.1693: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.3056: real time      7.3235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2336383E-05  (-0.1897351E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2072097 magnetization      -0.0063674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.30858396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20421542
  PAW double counting   =     84671.05982548   -92104.99158317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.20882391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079001 eV

  energy without entropy =    -1006.12079001  energy(sigma->0) =    -1006.12079001


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




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


    POTLOK:  cpu time      0.4839: real time      0.4850
    SETDIJ:  cpu time      1.8460: real time      1.8504
    TRIAL :  cpu time      1.6834: real time      1.6877
    CORREC:  cpu time      3.0986: real time      3.1062
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2508: real time      7.2687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1980836E-05  (-0.1742238E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2071112 magnetization      -0.0063652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.31368707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20456027
  PAW double counting   =     84671.07125134   -92105.00024470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.20683198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079199 eV

  energy without entropy =    -1006.12079199  energy(sigma->0) =    -1006.12079199


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




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


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.8578: real time      1.8622
    TRIAL :  cpu time      1.7239: real time      1.7282
    CORREC:  cpu time      3.1010: real time      3.1086
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2443: real time      7.2623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699387E-05  (-0.1678384E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2070134 magnetization      -0.0063636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.31840302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20487858
  PAW double counting   =     84671.08120122   -92105.00768617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.20494443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079369 eV

  energy without entropy =    -1006.12079369  energy(sigma->0) =    -1006.12079369


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




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


    POTLOK:  cpu time      0.4094: real time      0.4103
    SETDIJ:  cpu time      1.8736: real time      1.8780
    TRIAL :  cpu time      1.7673: real time      1.7717
    CORREC:  cpu time      3.1523: real time      3.1600
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.3644: real time      7.3826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617736E-05  (-0.1621972E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2069121 magnetization      -0.0063617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.32293743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20518557
  PAW double counting   =     84671.09103542   -92105.01498142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.20325759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079531 eV

  energy without entropy =    -1006.12079531  energy(sigma->0) =    -1006.12079531


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




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


    POTLOK:  cpu time      0.4396: real time      0.4407
    SETDIJ:  cpu time      1.8467: real time      1.8511
    TRIAL :  cpu time      1.6786: real time      1.6828
    CORREC:  cpu time      3.1294: real time      3.1370
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.2563: real time      7.2740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591732E-05  (-0.1554670E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2068054 magnetization      -0.0063603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.32761214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20550141
  PAW double counting   =     84671.10100938   -92105.02233894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.20151675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079690 eV

  energy without entropy =    -1006.12079690  energy(sigma->0) =    -1006.12079690


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




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


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      1.8485: real time      1.8529
    TRIAL :  cpu time      1.6771: real time      1.6813
    CORREC:  cpu time      3.1022: real time      3.1098
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2124: real time      7.2302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1567241E-05  (-0.1470124E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2066965 magnetization      -0.0063590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.33230957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20582047
  PAW double counting   =     84671.11147040   -92105.03001179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19992811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079847 eV

  energy without entropy =    -1006.12079847  energy(sigma->0) =    -1006.12079847


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




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


    POTLOK:  cpu time      0.4117: real time      0.4127
    SETDIJ:  cpu time      1.8931: real time      1.8975
    TRIAL :  cpu time      1.8262: real time      1.8308
    CORREC:  cpu time      3.1179: real time      3.1255
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3875: real time      7.4059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1501729E-05  (-0.1391187E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2065866 magnetization      -0.0063585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.33712688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20614527
  PAW double counting   =     84671.12206900   -92105.03777763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19826987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12079997 eV

  energy without entropy =    -1006.12079997  energy(sigma->0) =    -1006.12079997


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




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


    POTLOK:  cpu time      0.4120: real time      0.4129
    SETDIJ:  cpu time      1.9337: real time      1.9382
    TRIAL :  cpu time      1.7526: real time      1.7570
    CORREC:  cpu time      3.1857: real time      3.1972
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.4471: real time      7.4691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419830E-05  (-0.1313500E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2064791 magnetization      -0.0063583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.34182484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20646449
  PAW double counting   =     84671.13261146   -92105.04541695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19679568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080139 eV

  energy without entropy =    -1006.12080139  energy(sigma->0) =    -1006.12080139


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




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


    POTLOK:  cpu time      0.4279: real time      0.4289
    SETDIJ:  cpu time      1.8554: real time      1.8602
    TRIAL :  cpu time      1.6922: real time      1.6970
    CORREC:  cpu time      3.0869: real time      3.0952
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2001: real time      7.2199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314402E-05  (-0.1248891E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2063741 magnetization      -0.0063589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.34650740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20677936
  PAW double counting   =     84671.14282469   -92105.05280234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19525713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080270 eV

  energy without entropy =    -1006.12080270  energy(sigma->0) =    -1006.12080270


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




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


    POTLOK:  cpu time      0.4113: real time      0.4126
    SETDIJ:  cpu time      1.8292: real time      1.8337
    TRIAL :  cpu time      1.8703: real time      1.8755
    CORREC:  cpu time      3.0959: real time      3.1041
    CHARGE:  cpu time      0.1371: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3452: real time      7.3653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229098E-05  (-0.1181752E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2062730 magnetization      -0.0063596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.35102965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20708600
  PAW double counting   =     84671.15253217   -92105.05969434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19385824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080393 eV

  energy without entropy =    -1006.12080393  energy(sigma->0) =    -1006.12080393


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




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


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.8504: real time      1.8552
    TRIAL :  cpu time      1.7693: real time      1.7743
    CORREC:  cpu time      3.1792: real time      3.1877
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3519: real time      7.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135006E-05  (-0.1130010E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2061742 magnetization      -0.0063609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.35550457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20738659
  PAW double counting   =     84671.16176556   -92105.06622153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19239125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080507 eV

  energy without entropy =    -1006.12080507  energy(sigma->0) =    -1006.12080507


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




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


    POTLOK:  cpu time      0.4118: real time      0.4128
    SETDIJ:  cpu time      1.8419: real time      1.8467
    TRIAL :  cpu time      1.8336: real time      1.8389
    CORREC:  cpu time      3.2534: real time      3.2620
    CHARGE:  cpu time      0.1685: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.5105: real time      7.5307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071356E-05  (-0.1087107E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2060773 magnetization      -0.0063624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.35982244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20767871
  PAW double counting   =     84671.17061233   -92105.07239245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.19104241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080614 eV

  energy without entropy =    -1006.12080614  energy(sigma->0) =    -1006.12080614


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




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


    POTLOK:  cpu time      0.4973: real time      0.4987
    SETDIJ:  cpu time      1.8536: real time      1.8584
    TRIAL :  cpu time      1.7411: real time      1.7460
    CORREC:  cpu time      3.0853: real time      3.0936
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3171: real time      7.3370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020191E-05  (-0.1067117E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2059807 magnetization      -0.0063644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.36408733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20796538
  PAW double counting   =     84671.17925336   -92105.07841375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18968495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080716 eV

  energy without entropy =    -1006.12080716  energy(sigma->0) =    -1006.12080716


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




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


    POTLOK:  cpu time      0.4104: real time      0.4114
    SETDIJ:  cpu time      1.8579: real time      1.8627
    TRIAL :  cpu time      1.8184: real time      1.8236
    CORREC:  cpu time      3.0876: real time      3.0958
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3152: real time      7.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011562E-05  (-0.1012059E-05)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2058879 magnetization      -0.0063659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.36825917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20824767
  PAW double counting   =     84671.18778581   -92105.08432233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18842027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080817 eV

  energy without entropy =    -1006.12080817  energy(sigma->0) =    -1006.12080817


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




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


    POTLOK:  cpu time      0.4123: real time      0.4135
    SETDIJ:  cpu time      1.8502: real time      1.8549
    TRIAL :  cpu time      1.7973: real time      1.8025
    CORREC:  cpu time      3.1631: real time      3.1715
    CHARGE:  cpu time      0.1370: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3610: real time      7.3814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9328069E-06  (-0.9713250E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2057981 magnetization      -0.0063673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.37232349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20852039
  PAW double counting   =     84671.19601886   -92105.09003922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18714577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080910 eV

  energy without entropy =    -1006.12080910  energy(sigma->0) =    -1006.12080910


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




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


    POTLOK:  cpu time      0.4139: real time      0.4149
    SETDIJ:  cpu time      1.8417: real time      1.8464
    TRIAL :  cpu time      1.7514: real time      1.7565
    CORREC:  cpu time      3.2012: real time      3.2097
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3516: real time      7.3714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8823699E-06  (-0.9257089E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2057120 magnetization      -0.0063682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.37622072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20878375
  PAW double counting   =     84671.20388700   -92105.09545336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18596679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12080998 eV

  energy without entropy =    -1006.12080998  energy(sigma->0) =    -1006.12080998


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




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


    POTLOK:  cpu time      0.4838: real time      0.4849
    SETDIJ:  cpu time      1.8463: real time      1.8512
    TRIAL :  cpu time      1.7149: real time      1.7198
    CORREC:  cpu time      3.1088: real time      3.1172
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.2958: real time      7.3155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8202915E-06  (-0.8849986E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2056287 magnetization      -0.0063687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.38002364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20903872
  PAW double counting   =     84671.21146572   -92105.10069127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18476047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081080 eV

  energy without entropy =    -1006.12081080  energy(sigma->0) =    -1006.12081080


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




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


    POTLOK:  cpu time      0.4117: real time      0.4129
    SETDIJ:  cpu time      1.8882: real time      1.8931
    TRIAL :  cpu time      1.8478: real time      1.8528
    CORREC:  cpu time      3.1579: real time      3.1667
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4437: real time      7.4641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7701165E-06  (-0.8380550E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2055485 magnetization      -0.0063685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.38364975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20928390
  PAW double counting   =     84671.21864123   -92105.10557320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18367388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081157 eV

  energy without entropy =    -1006.12081157  energy(sigma->0) =    -1006.12081157


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




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


    POTLOK:  cpu time      0.4132: real time      0.4142
    SETDIJ:  cpu time      1.8426: real time      1.8473
    TRIAL :  cpu time      1.7961: real time      1.8012
    CORREC:  cpu time      3.1907: real time      3.1992
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3830: real time      7.4031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7136550E-06  (-0.7915878E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2054709 magnetization      -0.0063682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.38726416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20952598
  PAW double counting   =     84671.22552031   -92105.11024819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18250636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081229 eV

  energy without entropy =    -1006.12081229  energy(sigma->0) =    -1006.12081229


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




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


    POTLOK:  cpu time      0.4158: real time      0.4170
    SETDIJ:  cpu time      1.8450: real time      1.8496
    TRIAL :  cpu time      1.6962: real time      1.7010
    CORREC:  cpu time      3.2117: real time      3.2203
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.3382: real time      7.3583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6592309E-06  (-0.7492363E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2053959 magnetization      -0.0063674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.39076843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20976180
  PAW double counting   =     84671.23200973   -92105.11456656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18140962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081295 eV

  energy without entropy =    -1006.12081295  energy(sigma->0) =    -1006.12081295


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




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


    POTLOK:  cpu time      0.4870: real time      0.4884
    SETDIJ:  cpu time      1.8486: real time      1.8534
    TRIAL :  cpu time      1.7158: real time      1.7208
    CORREC:  cpu time      3.1040: real time      3.1124
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2935: real time      7.3139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6124901E-06  (-0.7001334E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2053237 magnetization      -0.0063665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.39426164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20999526
  PAW double counting   =     84671.23826238   -92105.11871275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.18025694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081356 eV

  energy without entropy =    -1006.12081356  energy(sigma->0) =    -1006.12081356


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




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


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.8498: real time      1.8546
    TRIAL :  cpu time      1.8055: real time      1.8106
    CORREC:  cpu time      3.1276: real time      3.1360
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3338: real time      7.3537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5521142E-06  (-0.6570395E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2052539 magnetization      -0.0063655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.39763722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21022145
  PAW double counting   =     84671.24414911   -92105.12254678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17916081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081411 eV

  energy without entropy =    -1006.12081411  energy(sigma->0) =    -1006.12081411


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




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


    POTLOK:  cpu time      0.4138: real time      0.4151
    SETDIJ:  cpu time      1.8483: real time      1.8529
    TRIAL :  cpu time      1.7014: real time      1.7064
    CORREC:  cpu time      3.1831: real time      3.1916
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2852: real time      7.3050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5036854E-06  (-0.6136399E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2051865 magnetization      -0.0063648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.40097587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21044428
  PAW double counting   =     84671.24976164   -92105.12615956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17804524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081461 eV

  energy without entropy =    -1006.12081461  energy(sigma->0) =    -1006.12081461


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




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


    POTLOK:  cpu time      0.4129: real time      0.4141
    SETDIJ:  cpu time      1.8332: real time      1.8380
    TRIAL :  cpu time      1.6996: real time      1.7042
    CORREC:  cpu time      3.1223: real time      3.1310
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.2280: real time      7.2479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4515023E-06  (-0.5726156E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2051212 magnetization      -0.0063645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.40424028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21066194
  PAW double counting   =     84671.25506027   -92105.12950153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17695559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081507 eV

  energy without entropy =    -1006.12081507  energy(sigma->0) =    -1006.12081507


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




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


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.8451: real time      1.8499
    TRIAL :  cpu time      1.7330: real time      1.7379
    CORREC:  cpu time      3.1470: real time      3.1553
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3050: real time      7.3249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4018657E-06  (-0.5402233E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2050576 magnetization      -0.0063644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.40742440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21087396
  PAW double counting   =     84671.26008311   -92105.13261400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17589427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081547 eV

  energy without entropy =    -1006.12081547  energy(sigma->0) =    -1006.12081547


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




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


    POTLOK:  cpu time      0.4156: real time      0.4166
    SETDIJ:  cpu time      1.8722: real time      1.8771
    TRIAL :  cpu time      1.7558: real time      1.7609
    CORREC:  cpu time      3.2055: real time      3.2140
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3880: real time      7.4080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3659516E-06  (-0.5130138E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2049954 magnetization      -0.0063645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.41054335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21108136
  PAW double counting   =     84671.26489151   -92105.13554569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17485981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081583 eV

  energy without entropy =    -1006.12081583  energy(sigma->0) =    -1006.12081583


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




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


    POTLOK:  cpu time      0.4121: real time      0.4133
    SETDIJ:  cpu time      1.8728: real time      1.8777
    TRIAL :  cpu time      1.6829: real time      1.6875
    CORREC:  cpu time      3.1759: real time      3.1848
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2828: real time      7.3031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3368186E-06  (-0.4888803E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2049345 magnetization      -0.0063648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.41359415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21128400
  PAW double counting   =     84671.26953804   -92105.13834418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17386001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081617 eV

  energy without entropy =    -1006.12081617  energy(sigma->0) =    -1006.12081617


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




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


    POTLOK:  cpu time      0.4138: real time      0.4148
    SETDIJ:  cpu time      1.8707: real time      1.8755
    TRIAL :  cpu time      1.6904: real time      1.6952
    CORREC:  cpu time      3.1339: real time      3.1423
    CHARGE:  cpu time      0.1569: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.2668: real time      7.2865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119203E-06  (-0.4684120E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2048746 magnetization      -0.0063654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.41657668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21148193
  PAW double counting   =     84671.27403535   -92105.14102303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17289419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081648 eV

  energy without entropy =    -1006.12081648  energy(sigma->0) =    -1006.12081648


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




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


    POTLOK:  cpu time      0.4319: real time      0.4329
    SETDIJ:  cpu time      1.8692: real time      1.8740
    TRIAL :  cpu time      1.9061: real time      1.9142
    CORREC:  cpu time      3.1424: real time      3.1501
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4884: real time      7.5105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2932211E-06  (-0.4527729E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2048156 magnetization      -0.0063662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.41949742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21167567
  PAW double counting   =     84671.27840225   -92105.14359453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17196288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081678 eV

  energy without entropy =    -1006.12081678  energy(sigma->0) =    -1006.12081678


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




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


    POTLOK:  cpu time      0.4134: real time      0.4144
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      1.6931: real time      1.6973
    CORREC:  cpu time      3.1937: real time      3.2015
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3015: real time      7.3192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2824381E-06  (-0.4393675E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2047574 magnetization      -0.0063671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.42236427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21186581
  PAW double counting   =     84671.28266897   -92105.14608902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17105868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081706 eV

  energy without entropy =    -1006.12081706  energy(sigma->0) =    -1006.12081706


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




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


    POTLOK:  cpu time      0.4152: real time      0.4162
    SETDIJ:  cpu time      1.8542: real time      1.8585
    TRIAL :  cpu time      1.6904: real time      1.6946
    CORREC:  cpu time      3.1259: real time      3.1335
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.2344: real time      7.2524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748711E-06  (-0.4271981E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2046999 magnetization      -0.0063679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.42518147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21205270
  PAW double counting   =     84671.28683217   -92105.14849830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.17018256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081733 eV

  energy without entropy =    -1006.12081733  energy(sigma->0) =    -1006.12081733


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




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


    POTLOK:  cpu time      0.4859: real time      0.4870
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.7056: real time      1.7099
    CORREC:  cpu time      3.3082: real time      3.3163
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.5344: real time      7.5530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2695597E-06  (-0.4138142E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2046434 magnetization      -0.0063686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.42794680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21223626
  PAW double counting   =     84671.29089693   -92105.15083036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16933377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081760 eV

  energy without entropy =    -1006.12081760  energy(sigma->0) =    -1006.12081760


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




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


    POTLOK:  cpu time      0.4750: real time      0.4761
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.9062: real time      1.9157
    CORREC:  cpu time      3.1447: real time      3.1531
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.5196: real time      7.5434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2618326E-06  (-0.4018858E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2045879 magnetization      -0.0063692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.43065686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21241624
  PAW double counting   =     84671.29484974   -92105.15307683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16851027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081786 eV

  energy without entropy =    -1006.12081786  energy(sigma->0) =    -1006.12081786


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




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


    POTLOK:  cpu time      0.4162: real time      0.4175
    SETDIJ:  cpu time      1.8527: real time      1.8574
    TRIAL :  cpu time      1.6839: real time      1.6888
    CORREC:  cpu time      3.1894: real time      3.1978
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2802: real time      7.3004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2559973E-06  (-0.3902419E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2045332 magnetization      -0.0063697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.43332231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21259324
  PAW double counting   =     84671.29870304   -92105.15524804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16770419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081812 eV

  energy without entropy =    -1006.12081812  energy(sigma->0) =    -1006.12081812


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




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


    POTLOK:  cpu time      0.4116: real time      0.4128
    SETDIJ:  cpu time      1.8602: real time      1.8650
    TRIAL :  cpu time      1.6851: real time      1.6896
    CORREC:  cpu time      3.1233: real time      3.1320
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.2412: real time      7.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2500601E-06  (-0.3750220E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2044800 magnetization      -0.0063701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.43594649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21276742
  PAW double counting   =     84671.30246119   -92105.15734829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16691232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081837 eV

  energy without entropy =    -1006.12081837  energy(sigma->0) =    -1006.12081837


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




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


    POTLOK:  cpu time      0.4887: real time      0.4899
    SETDIJ:  cpu time      1.8433: real time      1.8481
    TRIAL :  cpu time      1.6935: real time      1.6984
    CORREC:  cpu time      3.1773: real time      3.1858
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3473: real time      7.3672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375018E-06  (-0.3589494E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2044284 magnetization      -0.0063704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.43850921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21293737
  PAW double counting   =     84671.30609611   -92105.15936527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16613773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081861 eV

  energy without entropy =    -1006.12081861  energy(sigma->0) =    -1006.12081861


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




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


    POTLOK:  cpu time      0.4951: real time      0.4965
    SETDIJ:  cpu time      1.8903: real time      1.8950
    TRIAL :  cpu time      1.9167: real time      1.9221
    CORREC:  cpu time      3.1812: real time      3.1900
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.6210: real time      7.6421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2226734E-06  (-0.3448565E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2043783 magnetization      -0.0063706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.44099551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21310213
  PAW double counting   =     84671.30959403   -92105.16129367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16538594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081883 eV

  energy without entropy =    -1006.12081883  energy(sigma->0) =    -1006.12081883


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




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


    POTLOK:  cpu time      0.4122: real time      0.4132
    SETDIJ:  cpu time      1.8643: real time      1.8692
    TRIAL :  cpu time      1.6824: real time      1.6873
    CORREC:  cpu time      3.1783: real time      3.1868
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2753: real time      7.2952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2107845E-06  (-0.3308848E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2043299 magnetization      -0.0063709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.44341270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21326219
  PAW double counting   =     84671.31297579   -92105.16315136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16465309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081904 eV

  energy without entropy =    -1006.12081904  energy(sigma->0) =    -1006.12081904


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




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


    POTLOK:  cpu time      0.4175: real time      0.4185
    SETDIJ:  cpu time      1.8502: real time      1.8550
    TRIAL :  cpu time      1.6960: real time      1.7009
    CORREC:  cpu time      3.1470: real time      3.1555
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2563: real time      7.2763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1974549E-06  (-0.3163521E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2042832 magnetization      -0.0063711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.44575391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21341710
  PAW double counting   =     84671.31624644   -92105.16494609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16394291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081924 eV

  energy without entropy =    -1006.12081924  energy(sigma->0) =    -1006.12081924


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




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


    POTLOK:  cpu time      0.4877: real time      0.4891
    SETDIJ:  cpu time      1.8635: real time      1.8683
    TRIAL :  cpu time      1.6859: real time      1.6904
    CORREC:  cpu time      3.1364: real time      3.1451
    CHARGE:  cpu time      0.1779: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      7.3522: real time      7.3725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823500E-06  (-0.3033166E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2042381 magnetization      -0.0063713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.44800745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21356615
  PAW double counting   =     84671.31939119   -92105.16666732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16326212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081942 eV

  energy without entropy =    -1006.12081942  energy(sigma->0) =    -1006.12081942


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




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


    POTLOK:  cpu time      0.4910: real time      0.4921
    SETDIJ:  cpu time      1.8504: real time      1.8552
    TRIAL :  cpu time      1.8481: real time      1.8533
    CORREC:  cpu time      3.1980: real time      3.2065
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.5272: real time      7.5474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696026E-06  (-0.2911330E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2041945 magnetization      -0.0063715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.45018212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21370992
  PAW double counting   =     84671.32242442   -92105.16832489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16260706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081959 eV

  energy without entropy =    -1006.12081959  energy(sigma->0) =    -1006.12081959


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




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


    POTLOK:  cpu time      0.4144: real time      0.4157
    SETDIJ:  cpu time      1.8620: real time      1.8669
    TRIAL :  cpu time      1.6837: real time      1.6882
    CORREC:  cpu time      3.1697: real time      3.1781
    CHARGE:  cpu time      0.1572: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.2880: real time      7.3081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585140E-06  (-0.2804539E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2041521 magnetization      -0.0063717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.45228492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21384886
  PAW double counting   =     84671.32535099   -92105.16992041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16197440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081975 eV

  energy without entropy =    -1006.12081975  energy(sigma->0) =    -1006.12081975


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




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


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8586: real time      1.8634
    TRIAL :  cpu time      1.6841: real time      1.6890
    CORREC:  cpu time      3.1690: real time      3.1774
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.3190: real time      7.3386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495209E-06  (-0.2713277E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2041109 magnetization      -0.0063719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.45432281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21398346
  PAW double counting   =     84671.32818554   -92105.17146298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16136325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12081990 eV

  energy without entropy =    -1006.12081990  energy(sigma->0) =    -1006.12081990


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




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


    POTLOK:  cpu time      0.4992: real time      0.5004
    SETDIJ:  cpu time      1.8568: real time      1.8616
    TRIAL :  cpu time      1.6873: real time      1.6921
    CORREC:  cpu time      3.1170: real time      3.1254
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.3178: real time      7.3377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430162E-06  (-0.2636484E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2040705 magnetization      -0.0063721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.45630430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21411430
  PAW double counting   =     84671.33093598   -92105.17295557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16077059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082004 eV

  energy without entropy =    -1006.12082004  energy(sigma->0) =    -1006.12082004


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




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


    POTLOK:  cpu time      0.4784: real time      0.4798
    SETDIJ:  cpu time      1.8766: real time      1.8815
    TRIAL :  cpu time      1.8521: real time      1.8570
    CORREC:  cpu time      3.2334: real time      3.2423
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5916: real time      7.6125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386215E-06  (-0.2573862E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2040310 magnetization      -0.0063723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.45823633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21424186
  PAW double counting   =     84671.33361240   -92105.17440280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16019544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082018 eV

  energy without entropy =    -1006.12082018  energy(sigma->0) =    -1006.12082018


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




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


    POTLOK:  cpu time      0.4178: real time      0.4188
    SETDIJ:  cpu time      1.8569: real time      1.8618
    TRIAL :  cpu time      1.6859: real time      1.6908
    CORREC:  cpu time      3.1449: real time      3.1533
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.2764: real time      7.2963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363078E-06  (-0.2522256E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2039920 magnetization      -0.0063725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.46012660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21436667
  PAW double counting   =     84671.33622512   -92105.17580950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15963613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082032 eV

  energy without entropy =    -1006.12082032  energy(sigma->0) =    -1006.12082032


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




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


    POTLOK:  cpu time      0.4345: real time      0.4357
    SETDIJ:  cpu time      1.8611: real time      1.8658
    TRIAL :  cpu time      1.6816: real time      1.6865
    CORREC:  cpu time      3.1188: real time      3.1271
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.2603: real time      7.2802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358858E-06  (-0.2484916E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2039535 magnetization      -0.0063726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.46198272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21448924
  PAW double counting   =     84671.33878578   -92105.17718282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15909007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082045 eV

  energy without entropy =    -1006.12082045  energy(sigma->0) =    -1006.12082045


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




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


    POTLOK:  cpu time      0.4935: real time      0.4949
    SETDIJ:  cpu time      1.8591: real time      1.8639
    TRIAL :  cpu time      1.6838: real time      1.6885
    CORREC:  cpu time      3.1307: real time      3.1395
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3054: real time      7.3259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371518E-06  (-0.2453232E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2039153 magnetization      -0.0063727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.46381022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21460995
  PAW double counting   =     84671.34131103   -92105.17853430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15855718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082059 eV

  energy without entropy =    -1006.12082059  energy(sigma->0) =    -1006.12082059


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




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


    POTLOK:  cpu time      0.4160: real time      0.4169
    SETDIJ:  cpu time      1.8824: real time      1.8873
    TRIAL :  cpu time      1.7330: real time      1.7381
    CORREC:  cpu time      3.1905: real time      3.1990
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3701: real time      7.3903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387962E-06  (-0.2425570E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2038774 magnetization      -0.0063728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.46560934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21472883
  PAW double counting   =     84671.34380829   -92105.17987034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15803830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082073 eV

  energy without entropy =    -1006.12082073  energy(sigma->0) =    -1006.12082073


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




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


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.8540: real time      1.8586
    TRIAL :  cpu time      1.6834: real time      1.6882
    CORREC:  cpu time      3.1630: real time      3.1714
    CHARGE:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      7.3271: real time      7.3469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404551E-06  (-0.2401115E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2038399 magnetization      -0.0063728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.46738081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21484591
  PAW double counting   =     84671.34628316   -92105.18119514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15753412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082087 eV

  energy without entropy =    -1006.12082087  energy(sigma->0) =    -1006.12082087


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




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


    POTLOK:  cpu time      0.4964: real time      0.4978
    SETDIJ:  cpu time      1.8696: real time      1.8745
    TRIAL :  cpu time      1.6831: real time      1.6880
    CORREC:  cpu time      3.1215: real time      3.1298
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3085: real time      7.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424050E-06  (-0.2351863E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2038030 magnetization      -0.0063728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.46912478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21496122
  PAW double counting   =     84671.34873881   -92105.18251140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15704500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082101 eV

  energy without entropy =    -1006.12082101  energy(sigma->0) =    -1006.12082101


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




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


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8569: real time      1.8618
    TRIAL :  cpu time      1.7443: real time      1.7492
    CORREC:  cpu time      3.1134: real time      3.1217
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2775: real time      7.2974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393346E-06  (-0.2310031E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2037667 magnetization      -0.0063728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.47082600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21507369
  PAW double counting   =     84671.35114934   -92105.18380442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15657390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082115 eV

  energy without entropy =    -1006.12082115  energy(sigma->0) =    -1006.12082115


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




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


    POTLOK:  cpu time      0.4433: real time      0.4447
    SETDIJ:  cpu time      1.8997: real time      1.9044
    TRIAL :  cpu time      1.8851: real time      1.8904
    CORREC:  cpu time      3.2198: real time      3.2287
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.5897: real time      7.6107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372100E-06  (-0.2267802E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2037309 magnetization      -0.0063727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.47248675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21518352
  PAW double counting   =     84671.35351727   -92105.18507342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15612204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082129 eV

  energy without entropy =    -1006.12082129  energy(sigma->0) =    -1006.12082129


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




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


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8555: real time      1.8604
    TRIAL :  cpu time      1.6831: real time      1.6879
    CORREC:  cpu time      3.1463: real time      3.1546
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.2885: real time      7.3082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347362E-06  (-0.2228953E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2036957 magnetization      -0.0063726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.47410696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21529068
  PAW double counting   =     84671.35584638   -92105.18632318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15568847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082142 eV

  energy without entropy =    -1006.12082142  energy(sigma->0) =    -1006.12082142


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




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


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8276: real time      1.8323
    TRIAL :  cpu time      1.6806: real time      1.6855
    CORREC:  cpu time      3.0937: real time      3.1020
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.2098: real time      7.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326844E-06  (-0.2191085E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2036611 magnetization      -0.0063724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.47568796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21539530
  PAW double counting   =     84671.35813244   -92105.18754968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15527178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082156 eV

  energy without entropy =    -1006.12082156  energy(sigma->0) =    -1006.12082156


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




--------------------------------------- Iteration      2( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4157: real time      0.4169
    SETDIJ:  cpu time      1.8532: real time      1.8580
    TRIAL :  cpu time      1.7719: real time      1.7766
    CORREC:  cpu time      3.1218: real time      3.1301
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3014: real time      7.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307781E-06  (-0.2156219E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2036270 magnetization      -0.0063723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.47723227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21549752
  PAW double counting   =     84671.36038176   -92105.18875703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15487181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082169 eV

  energy without entropy =    -1006.12082169  energy(sigma->0) =    -1006.12082169


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




--------------------------------------- Iteration      2( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4215
    SETDIJ:  cpu time      1.9317: real time      1.9367
    TRIAL :  cpu time      1.8194: real time      1.8245
    CORREC:  cpu time      3.1496: real time      3.1581
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.4756: real time      7.4960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289300E-06  (-0.2116057E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2035935 magnetization      -0.0063722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.47874087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21559743
  PAW double counting   =     84671.36259823   -92105.18994891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15448782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082182 eV

  energy without entropy =    -1006.12082182  energy(sigma->0) =    -1006.12082182


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4477
    SETDIJ:  cpu time      1.8460: real time      1.8506
    TRIAL :  cpu time      1.7198: real time      1.7248
    CORREC:  cpu time      3.1062: real time      3.1145
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2579: real time      7.2774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261360E-06  (-0.2077711E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2035606 magnetization      -0.0063721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48021196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21569487
  PAW double counting   =     84671.36478127   -92105.19112633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15411992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082194 eV

  energy without entropy =    -1006.12082194  energy(sigma->0) =    -1006.12082194


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4244
    SETDIJ:  cpu time      1.8807: real time      1.8856
    TRIAL :  cpu time      1.7464: real time      1.7511
    CORREC:  cpu time      3.1049: real time      3.1136
    CHARGE:  cpu time      0.1758: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      7.3319: real time      7.3521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233711E-06  (-0.2041038E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2035283 magnetization      -0.0063721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48164582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21578989
  PAW double counting   =     84671.36692876   -92105.19228690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15376812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082207 eV

  energy without entropy =    -1006.12082207  energy(sigma->0) =    -1006.12082207


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4390
    SETDIJ:  cpu time      1.8698: real time      1.8747
    TRIAL :  cpu time      1.9669: real time      1.9723
    CORREC:  cpu time      3.2115: real time      3.2202
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.6260: real time      7.6466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207081E-06  (-0.1995367E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2034967 magnetization      -0.0063720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48304240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21588248
  PAW double counting   =     84671.36904160   -92105.19343161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15343238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082219 eV

  energy without entropy =    -1006.12082219  energy(sigma->0) =    -1006.12082219


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4183
    SETDIJ:  cpu time      1.8671: real time      1.8719
    TRIAL :  cpu time      1.7665: real time      1.7715
    CORREC:  cpu time      3.1917: real time      3.2006
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3809: real time      7.4015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164299E-06  (-0.1944376E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2034659 magnetization      -0.0063719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48439969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21597243
  PAW double counting   =     84671.37111533   -92105.19455981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15311070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082230 eV

  energy without entropy =    -1006.12082230  energy(sigma->0) =    -1006.12082230


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.8528: real time      1.8576
    TRIAL :  cpu time      1.7545: real time      1.7596
    CORREC:  cpu time      3.1032: real time      3.1115
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2710: real time      7.2909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1113658E-06  (-0.1889970E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2034358 magnetization      -0.0063718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48571640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21605963
  PAW double counting   =     84671.37314463   -92105.19566765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15280276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082241 eV

  energy without entropy =    -1006.12082241  energy(sigma->0) =    -1006.12082241


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4178
    SETDIJ:  cpu time      1.8422: real time      1.8470
    TRIAL :  cpu time      1.7372: real time      1.7421
    CORREC:  cpu time      3.1068: real time      3.1152
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2416: real time      7.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058797E-06  (-0.1823392E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2034067 magnetization      -0.0063718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48699275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21614413
  PAW double counting   =     84671.37512534   -92105.19675146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15250792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082252 eV

  energy without entropy =    -1006.12082252  energy(sigma->0) =    -1006.12082252


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4239
    SETDIJ:  cpu time      1.8437: real time      1.8485
    TRIAL :  cpu time      1.8182: real time      1.8230
    CORREC:  cpu time      3.1876: real time      3.1964
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.4100: real time      7.4301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9870564E-07  (-0.1758555E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2033785 magnetization      -0.0063717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48822849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21622580
  PAW double counting   =     84671.37704993   -92105.19780725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15222275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082262 eV

  energy without entropy =    -1006.12082262  energy(sigma->0) =    -1006.12082262


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4198
    SETDIJ:  cpu time      1.8459: real time      1.8507
    TRIAL :  cpu time      1.7550: real time      1.7600
    CORREC:  cpu time      3.3206: real time      3.3333
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.4939: real time      7.5225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9192445E-07  (-0.1708279E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2033510 magnetization      -0.0063716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.48942538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21630482
  PAW double counting   =     84671.37891462   -92105.19883012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15194678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082271 eV

  energy without entropy =    -1006.12082271  energy(sigma->0) =    -1006.12082271


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4601
    SETDIJ:  cpu time      1.8525: real time      1.8573
    TRIAL :  cpu time      1.7739: real time      1.7810
    CORREC:  cpu time      3.1066: real time      3.1148
    CHARGE:  cpu time      0.1367: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3292: real time      7.3519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8744246E-07  (-0.1665563E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2033242 magnetization      -0.0063716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49058991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21638161
  PAW double counting   =     84671.38073492   -92105.19983056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15167899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082280 eV

  energy without entropy =    -1006.12082280  energy(sigma->0) =    -1006.12082280


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4160
    SETDIJ:  cpu time      1.8584: real time      1.8632
    TRIAL :  cpu time      1.8737: real time      1.8790
    CORREC:  cpu time      3.2202: real time      3.2288
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.5054: real time      7.5256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8408097E-07  (-0.1630299E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2032978 magnetization      -0.0063715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49172502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21645640
  PAW double counting   =     84671.38251784   -92105.20081276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15141946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082288 eV

  energy without entropy =    -1006.12082288  energy(sigma->0) =    -1006.12082288


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4209
    SETDIJ:  cpu time      1.8473: real time      1.8519
    TRIAL :  cpu time      1.9327: real time      1.9382
    CORREC:  cpu time      3.2319: real time      3.2407
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5701: real time      7.5908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8205825E-07  (-0.1606180E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2032718 magnetization      -0.0063715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49283634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21652953
  PAW double counting   =     84671.38426986   -92105.20178005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15116611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082296 eV

  energy without entropy =    -1006.12082296  energy(sigma->0) =    -1006.12082296


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8464: real time      1.8512
    TRIAL :  cpu time      1.8755: real time      1.8809
    CORREC:  cpu time      3.2532: real time      3.2620
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5497: real time      7.5701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8207280E-07  (-0.1588059E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2032461 magnetization      -0.0063714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49393008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21660145
  PAW double counting   =     84671.38600313   -92105.20273943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15091824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082305 eV

  energy without entropy =    -1006.12082305  energy(sigma->0) =    -1006.12082305


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4596
    SETDIJ:  cpu time      1.8491: real time      1.8539
    TRIAL :  cpu time      1.7365: real time      1.7412
    CORREC:  cpu time      3.1420: real time      3.1504
    CHARGE:  cpu time      0.1370: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3241: real time      7.3443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8328061E-07  (-0.1567865E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2032208 magnetization      -0.0063714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49500717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21667222
  PAW double counting   =     84671.38772003   -92105.20369164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15067671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082313 eV

  energy without entropy =    -1006.12082313  energy(sigma->0) =    -1006.12082313


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4169
    SETDIJ:  cpu time      1.8500: real time      1.8548
    TRIAL :  cpu time      1.8457: real time      1.8509
    CORREC:  cpu time      3.1059: real time      3.1141
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3583: real time      7.3783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8349889E-07  (-0.1549754E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2031957 magnetization      -0.0063714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49606637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21674178
  PAW double counting   =     84671.38941936   -92105.20463669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15044143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082321 eV

  energy without entropy =    -1006.12082321  energy(sigma->0) =    -1006.12082321


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8497: real time      1.8545
    TRIAL :  cpu time      1.8090: real time      1.8142
    CORREC:  cpu time      3.2292: real time      3.2377
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4468: real time      7.4670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8409552E-07  (-0.1529319E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2031710 magnetization      -0.0063714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49710841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21681017
  PAW double counting   =     84671.39110154   -92105.20557445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15021228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082330 eV

  energy without entropy =    -1006.12082330  energy(sigma->0) =    -1006.12082330


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4168
    SETDIJ:  cpu time      1.8535: real time      1.8583
    TRIAL :  cpu time      1.7557: real time      1.7606
    CORREC:  cpu time      3.2994: real time      3.3082
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4701: real time      7.4905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8397910E-07  (-0.1512362E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2031465 magnetization      -0.0063715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49813288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21687734
  PAW double counting   =     84671.39276385   -92105.20650295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14998887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082338 eV

  energy without entropy =    -1006.12082338  energy(sigma->0) =    -1006.12082338


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4815: real time      0.4827
    SETDIJ:  cpu time      1.8560: real time      1.8608
    TRIAL :  cpu time      1.7548: real time      1.7599
    CORREC:  cpu time      3.1095: real time      3.1178
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3400: real time      7.3601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8445932E-07  (-0.1499858E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2031223 magnetization      -0.0063715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.49914142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21694342
  PAW double counting   =     84671.39440797   -92105.20742259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14977098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082347 eV

  energy without entropy =    -1006.12082347  energy(sigma->0) =    -1006.12082347


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4161
    SETDIJ:  cpu time      1.8440: real time      1.8488
    TRIAL :  cpu time      1.8125: real time      1.8173
    CORREC:  cpu time      3.1516: real time      3.1604
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3613: real time      7.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8543429E-07  (-0.1492334E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2030983 magnetization      -0.0063716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50013456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21700846
  PAW double counting   =     84671.39603737   -92105.20833574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14955921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082355 eV

  energy without entropy =    -1006.12082355  energy(sigma->0) =    -1006.12082355


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4218
    SETDIJ:  cpu time      1.8536: real time      1.8584
    TRIAL :  cpu time      1.7732: real time      1.7782
    CORREC:  cpu time      3.2067: real time      3.2152
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3928: real time      7.4127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8687493E-07  (-0.1487189E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2030744 magnetization      -0.0063716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50111417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21707259
  PAW double counting   =     84671.39765812   -92105.20924669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14935361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082364 eV

  energy without entropy =    -1006.12082364  energy(sigma->0) =    -1006.12082364


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4169: real time      0.4181
    SETDIJ:  cpu time      1.8802: real time      1.8849
    TRIAL :  cpu time      1.7030: real time      1.7079
    CORREC:  cpu time      3.2845: real time      3.2932
    CHARGE:  cpu time      0.1739: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.4594: real time      7.4800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8876668E-07  (-0.1480264E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2030507 magnetization      -0.0063717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50208171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21713590
  PAW double counting   =     84671.39927299   -92105.21015727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14915376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082373 eV

  energy without entropy =    -1006.12082373  energy(sigma->0) =    -1006.12082373


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.5012: real time      0.5024
    SETDIJ:  cpu time      1.8795: real time      1.8844
    TRIAL :  cpu time      1.7455: real time      1.7505
    CORREC:  cpu time      3.1104: real time      3.1187
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3751: real time      7.3951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9039650E-07  (-0.1473545E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2030271 magnetization      -0.0063718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50303758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21719842
  PAW double counting   =     84671.40087837   -92105.21106421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14895895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082382 eV

  energy without entropy =    -1006.12082382  energy(sigma->0) =    -1006.12082382


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4196
    SETDIJ:  cpu time      1.8710: real time      1.8758
    TRIAL :  cpu time      1.9177: real time      1.9231
    CORREC:  cpu time      3.1867: real time      3.1952
    CHARGE:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5327: real time      7.5534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9195355E-07  (-0.1466776E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2030038 magnetization      -0.0063719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50398223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21726018
  PAW double counting   =     84671.40247671   -92105.21196973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14876897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082391 eV

  energy without entropy =    -1006.12082391  energy(sigma->0) =    -1006.12082391


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8610: real time      1.8658
    TRIAL :  cpu time      1.7748: real time      1.7800
    CORREC:  cpu time      3.2138: real time      3.2223
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4105: real time      7.4306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9342330E-07  (-0.1461151E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2029805 magnetization      -0.0063721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50491537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21732116
  PAW double counting   =     84671.40406746   -92105.21287324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14858414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082400 eV

  energy without entropy =    -1006.12082400  energy(sigma->0) =    -1006.12082400


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4187
    SETDIJ:  cpu time      1.8677: real time      1.8725
    TRIAL :  cpu time      1.7227: real time      1.7277
    CORREC:  cpu time      3.3360: real time      3.3448
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.4942: real time      7.5145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9499490E-07  (-0.1456588E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2029573 magnetization      -0.0063722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50583766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21738141
  PAW double counting   =     84671.40565074   -92105.21377412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14840460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082410 eV

  energy without entropy =    -1006.12082410  energy(sigma->0) =    -1006.12082410


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4894: real time      0.4908
    SETDIJ:  cpu time      1.8562: real time      1.8610
    TRIAL :  cpu time      1.7506: real time      1.7557
    CORREC:  cpu time      3.0962: real time      3.1044
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3305: real time      7.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9669748E-07  (-0.1452842E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2029343 magnetization      -0.0063723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50675198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21744108
  PAW double counting   =     84671.40723234   -92105.21467683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14822893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082419 eV

  energy without entropy =    -1006.12082419  energy(sigma->0) =    -1006.12082419


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8346: real time      1.8394
    TRIAL :  cpu time      1.8128: real time      1.8179
    CORREC:  cpu time      3.1825: real time      3.1910
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3904: real time      7.4105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9851647E-07  (-0.1450611E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2029113 magnetization      -0.0063724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50765790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21750016
  PAW double counting   =     84671.40881059   -92105.21557994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14805734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082429 eV

  energy without entropy =    -1006.12082429  energy(sigma->0) =    -1006.12082429


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4182
    SETDIJ:  cpu time      1.8485: real time      1.8533
    TRIAL :  cpu time      1.7473: real time      1.7520
    CORREC:  cpu time      3.1799: real time      3.1884
    CHARGE:  cpu time      0.1382: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3319: real time      7.3520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002772E-06  (-0.1451662E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2028883 magnetization      -0.0063726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50855703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21755873
  PAW double counting   =     84671.41038917   -92105.21648665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14788874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082439 eV

  energy without entropy =    -1006.12082439  energy(sigma->0) =    -1006.12082439


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4212
    SETDIJ:  cpu time      1.8387: real time      1.8435
    TRIAL :  cpu time      1.6900: real time      1.6949
    CORREC:  cpu time      3.6065: real time      3.6161
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.7040: real time      7.7247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1027365E-06  (-0.1450444E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2028655 magnetization      -0.0063727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.50944989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21761684
  PAW double counting   =     84671.41196852   -92105.21739643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14772367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082450 eV

  energy without entropy =    -1006.12082450  energy(sigma->0) =    -1006.12082450


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4906
    SETDIJ:  cpu time      1.8556: real time      1.8604
    TRIAL :  cpu time      1.7301: real time      1.7348
    CORREC:  cpu time      3.1596: real time      3.1683
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3726: real time      7.3928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044973E-06  (-0.1450735E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2028426 magnetization      -0.0063729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51033559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21767445
  PAW double counting   =     84671.41354656   -92105.21830783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14756232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082460 eV

  energy without entropy =    -1006.12082460  energy(sigma->0) =    -1006.12082460


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4216
    SETDIJ:  cpu time      1.8399: real time      1.8448
    TRIAL :  cpu time      1.8437: real time      1.8489
    CORREC:  cpu time      3.1443: real time      3.1526
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3865: real time      7.4067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065491E-06  (-0.1450890E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2028198 magnetization      -0.0063730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51121587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21773167
  PAW double counting   =     84671.41512290   -92105.21921953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14740400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082471 eV

  energy without entropy =    -1006.12082471  energy(sigma->0) =    -1006.12082471


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4193
    SETDIJ:  cpu time      1.8381: real time      1.8427
    TRIAL :  cpu time      1.7221: real time      1.7270
    CORREC:  cpu time      3.1797: real time      3.1881
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086155E-06  (-0.1451193E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2027971 magnetization      -0.0063732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51209085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21778852
  PAW double counting   =     84671.41669475   -92105.22012877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14724860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082481 eV

  energy without entropy =    -1006.12082481  energy(sigma->0) =    -1006.12082481


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4182
    SETDIJ:  cpu time      1.8537: real time      1.8585
    TRIAL :  cpu time      1.7171: real time      1.7218
    CORREC:  cpu time      3.1504: real time      3.1591
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.2883: real time      7.3084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105509E-06  (-0.1450147E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2027744 magnetization      -0.0063734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51296011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21784498
  PAW double counting   =     84671.41826084   -92105.22103463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14709614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082493 eV

  energy without entropy =    -1006.12082493  energy(sigma->0) =    -1006.12082493


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4950: real time      0.4961
    SETDIJ:  cpu time      1.8632: real time      1.8680
    TRIAL :  cpu time      1.7520: real time      1.7569
    CORREC:  cpu time      3.1139: real time      3.1222
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3619: real time      7.3819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120206E-06  (-0.1451704E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2027518 magnetization      -0.0063737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51382202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21790097
  PAW double counting   =     84671.41981783   -92105.22193472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14694722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082504 eV

  energy without entropy =    -1006.12082504  energy(sigma->0) =    -1006.12082504


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4167: real time      0.4180
    SETDIJ:  cpu time      1.8357: real time      1.8403
    TRIAL :  cpu time      1.7547: real time      1.7598
    CORREC:  cpu time      3.1676: real time      3.1760
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3125: real time      7.3325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138978E-06  (-0.1454229E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2027293 magnetization      -0.0063739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51467929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21795666
  PAW double counting   =     84671.42136755   -92105.22282960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14680061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082515 eV

  energy without entropy =    -1006.12082515  energy(sigma->0) =    -1006.12082515


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4194
    SETDIJ:  cpu time      1.8345: real time      1.8393
    TRIAL :  cpu time      1.6936: real time      1.6981
    CORREC:  cpu time      3.1916: real time      3.2005
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.2831: real time      7.3033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158915E-06  (-0.1456710E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2027067 magnetization      -0.0063742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51553178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21801205
  PAW double counting   =     84671.42290913   -92105.22371816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14665664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082527 eV

  energy without entropy =    -1006.12082527  energy(sigma->0) =    -1006.12082527


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4402
    SETDIJ:  cpu time      1.8461: real time      1.8509
    TRIAL :  cpu time      1.7002: real time      1.7052
    CORREC:  cpu time      3.1548: real time      3.1635
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2784: real time      7.2985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179142E-06  (-0.1461494E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2026842 magnetization      -0.0063745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51637937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21806712
  PAW double counting   =     84671.42444174   -92105.22459965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14651535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082539 eV

  energy without entropy =    -1006.12082539  energy(sigma->0) =    -1006.12082539


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




--------------------------------------- Iteration      2( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4228
    SETDIJ:  cpu time      1.8426: real time      1.8472
    TRIAL :  cpu time      1.8344: real time      1.8396
    CORREC:  cpu time      3.1342: real time      3.1426
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3713: real time      7.3915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1199369E-06  (-0.1461793E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2026617 magnetization      -0.0063748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51722189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21812189
  PAW double counting   =     84671.42596474   -92105.22547273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14637765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082551 eV

  energy without entropy =    -1006.12082551  energy(sigma->0) =    -1006.12082551


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




--------------------------------------- Iteration      2( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4213
    SETDIJ:  cpu time      1.8457: real time      1.8505
    TRIAL :  cpu time      1.7320: real time      1.7367
    CORREC:  cpu time      3.1869: real time      3.1958
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3237: real time      7.3438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217268E-06  (-0.1463157E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2026392 magnetization      -0.0063752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51806010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21817639
  PAW double counting   =     84671.42747586   -92105.22633510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14624280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082563 eV

  energy without entropy =    -1006.12082563  energy(sigma->0) =    -1006.12082563


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




--------------------------------------- Iteration      2( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4223
    SETDIJ:  cpu time      1.8332: real time      1.8379
    TRIAL :  cpu time      1.7074: real time      1.7124
    CORREC:  cpu time      3.1707: real time      3.1792
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.2772: real time      7.2970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233857E-06  (-0.1460238E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2026168 magnetization      -0.0063755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51889320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21823056
  PAW double counting   =     84671.42897718   -92105.22718884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14611159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082575 eV

  energy without entropy =    -1006.12082575  energy(sigma->0) =    -1006.12082575


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




--------------------------------------- Iteration      2( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4798
    SETDIJ:  cpu time      1.8414: real time      1.8460
    TRIAL :  cpu time      1.6992: real time      1.7041
    CORREC:  cpu time      3.5070: real time      3.5165
    CHARGE:  cpu time      0.1758: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      7.7027: real time      7.7240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245498E-06  (-0.1460314E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2025943 magnetization      -0.0063759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.51972143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21828441
  PAW double counting   =     84671.43047217   -92105.22803777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14598340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082587 eV

  energy without entropy =    -1006.12082587  energy(sigma->0) =    -1006.12082587


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




--------------------------------------- Iteration      2( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8470: real time      1.8518
    TRIAL :  cpu time      1.7610: real time      1.7661
    CORREC:  cpu time      3.1369: real time      3.1454
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3375: real time      7.3572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261360E-06  (-0.1460334E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2025718 magnetization      -0.0063762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52054614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21833804
  PAW double counting   =     84671.43196204   -92105.22888172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14585834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082600 eV

  energy without entropy =    -1006.12082600  energy(sigma->0) =    -1006.12082600


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




--------------------------------------- Iteration      2( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4195
    SETDIJ:  cpu time      1.8412: real time      1.8458
    TRIAL :  cpu time      1.6966: real time      1.7015
    CORREC:  cpu time      3.1887: real time      3.1971
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2836: real time      7.3034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275766E-06  (-0.1461245E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2025493 magnetization      -0.0063766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52136647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21839138
  PAW double counting   =     84671.43344482   -92105.22971913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14573686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082613 eV

  energy without entropy =    -1006.12082613  energy(sigma->0) =    -1006.12082613


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




--------------------------------------- Iteration      2( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4200
    SETDIJ:  cpu time      1.8524: real time      1.8572
    TRIAL :  cpu time      1.6888: real time      1.6935
    CORREC:  cpu time      3.1281: real time      3.1368
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.2354: real time      7.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290173E-06  (-0.1459811E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2025268 magnetization      -0.0063769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52218224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21844442
  PAW double counting   =     84671.43492491   -92105.23055440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14561908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082626 eV

  energy without entropy =    -1006.12082626  energy(sigma->0) =    -1006.12082626


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




--------------------------------------- Iteration      2( 158)  ---------------------------------------


    POTLOK:  cpu time      0.5031: real time      0.5043
    SETDIJ:  cpu time      1.8334: real time      1.8382
    TRIAL :  cpu time      1.6893: real time      1.6942
    CORREC:  cpu time      3.1377: real time      3.1460
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3083: real time      7.3282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303124E-06  (-0.1454340E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2025044 magnetization      -0.0063773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52299727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21849740
  PAW double counting   =     84671.43640498   -92105.23138983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14550180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082639 eV

  energy without entropy =    -1006.12082639  energy(sigma->0) =    -1006.12082639


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




--------------------------------------- Iteration      2( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4884: real time      0.4898
    SETDIJ:  cpu time      1.8454: real time      1.8500
    TRIAL :  cpu time      1.9080: real time      1.9133
    CORREC:  cpu time      3.1601: real time      3.1686
    CHARGE:  cpu time      0.1376: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.5406: real time      7.5613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308072E-06  (-0.1449013E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2024820 magnetization      -0.0063776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52380896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21855013
  PAW double counting   =     84671.43787706   -92105.23221899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14538588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082652 eV

  energy without entropy =    -1006.12082652  energy(sigma->0) =    -1006.12082652


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




--------------------------------------- Iteration      2( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.8349: real time      1.8397
    TRIAL :  cpu time      1.6891: real time      1.6939
    CORREC:  cpu time      3.1237: real time      3.1320
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.2163: real time      7.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312583E-06  (-0.1443697E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2024597 magnetization      -0.0063779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52461783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21860266
  PAW double counting   =     84671.43934190   -92105.23304246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14527105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082665 eV

  energy without entropy =    -1006.12082665  energy(sigma->0) =    -1006.12082665


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




--------------------------------------- Iteration      2( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.8657: real time      1.8705
    TRIAL :  cpu time      1.6948: real time      1.6996
    CORREC:  cpu time      3.1511: real time      3.1595
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.3034: real time      7.3230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314766E-06  (-0.1431636E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2024375 magnetization      -0.0063782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52542402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21865499
  PAW double counting   =     84671.44080137   -92105.23386226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14515701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082678 eV

  energy without entropy =    -1006.12082678  energy(sigma->0) =    -1006.12082678


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




--------------------------------------- Iteration      2( 162)  ---------------------------------------


    POTLOK:  cpu time      0.5012: real time      0.5026
    SETDIJ:  cpu time      1.8428: real time      1.8476
    TRIAL :  cpu time      1.6892: real time      1.6938
    CORREC:  cpu time      3.1230: real time      3.1314
    CHARGE:  cpu time      0.1696: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.3268: real time      7.3470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309090E-06  (-0.1416119E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2024155 magnetization      -0.0063784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52622749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21870712
  PAW double counting   =     84671.44225038   -92105.23467482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14504222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082691 eV

  energy without entropy =    -1006.12082691  energy(sigma->0) =    -1006.12082691


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




--------------------------------------- Iteration      2( 163)  ---------------------------------------


    POTLOK:  cpu time      0.5021: real time      0.5033
    SETDIJ:  cpu time      2.0931: real time      2.0985
    TRIAL :  cpu time      1.8225: real time      1.8278
    CORREC:  cpu time      3.1371: real time      3.1481
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.6939: real time      7.7175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1295266E-06  (-0.1401694E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2023936 magnetization      -0.0063787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52702671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21875895
  PAW double counting   =     84671.44368447   -92105.23547700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14492687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082704 eV

  energy without entropy =    -1006.12082704  energy(sigma->0) =    -1006.12082704


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




--------------------------------------- Iteration      2( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4218
    SETDIJ:  cpu time      1.8502: real time      1.8550
    TRIAL :  cpu time      1.6885: real time      1.6931
    CORREC:  cpu time      3.1497: real time      3.1581
    CHARGE:  cpu time      0.1450: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2549: real time      7.2751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282460E-06  (-0.1385290E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2023720 magnetization      -0.0063790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52782162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21881048
  PAW double counting   =     84671.44510893   -92105.23627416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14481092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082717 eV

  energy without entropy =    -1006.12082717  energy(sigma->0) =    -1006.12082717


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




--------------------------------------- Iteration      2( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4881
    SETDIJ:  cpu time      1.8657: real time      1.8706
    TRIAL :  cpu time      1.6881: real time      1.6929
    CORREC:  cpu time      3.1160: real time      3.1243
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.3092: real time      7.3292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264416E-06  (-0.1369262E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2023506 magnetization      -0.0063793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52860922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21886152
  PAW double counting   =     84671.44651952   -92105.23706359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14469567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082730 eV

  energy without entropy =    -1006.12082730  energy(sigma->0) =    -1006.12082730


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




--------------------------------------- Iteration      2( 166)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4907
    SETDIJ:  cpu time      1.8404: real time      1.8452
    TRIAL :  cpu time      1.6880: real time      1.6929
    CORREC:  cpu time      3.1033: real time      3.1116
    CHARGE:  cpu time      0.1664: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      7.2888: real time      7.3084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245644E-06  (-0.1348524E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2023295 magnetization      -0.0063795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.52938824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21891200
  PAW double counting   =     84671.44791365   -92105.23784319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14458177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082742 eV

  energy without entropy =    -1006.12082742  energy(sigma->0) =    -1006.12082742


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




--------------------------------------- Iteration      2( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4988: real time      0.5002
    SETDIJ:  cpu time      2.1073: real time      2.1127
    TRIAL :  cpu time      1.8224: real time      1.8276
    CORREC:  cpu time      3.2505: real time      3.2591
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.8177: real time      7.8391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216540E-06  (-0.1323612E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2023088 magnetization      -0.0063798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53015653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21896178
  PAW double counting   =     84671.44928607   -92105.23860953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14446946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082754 eV

  energy without entropy =    -1006.12082754  energy(sigma->0) =    -1006.12082754


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




--------------------------------------- Iteration      2( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4191
    SETDIJ:  cpu time      1.8467: real time      1.8515
    TRIAL :  cpu time      1.6854: real time      1.6902
    CORREC:  cpu time      3.1708: real time      3.1807
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.2658: real time      7.2871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181616E-06  (-0.1297707E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2022884 magnetization      -0.0063800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53091189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21901071
  PAW double counting   =     84671.45063307   -92105.23936069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14435899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082766 eV

  energy without entropy =    -1006.12082766  energy(sigma->0) =    -1006.12082766


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




--------------------------------------- Iteration      2( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4529
    SETDIJ:  cpu time      1.8483: real time      1.8531
    TRIAL :  cpu time      1.6885: real time      1.6931
    CORREC:  cpu time      3.1307: real time      3.1391
    CHARGE:  cpu time      0.1448: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.2649: real time      7.2849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143635E-06  (-0.1265524E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2022686 magnetization      -0.0063802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53165262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21905868
  PAW double counting   =     84671.45195316   -92105.24009622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14425091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082778 eV

  energy without entropy =    -1006.12082778  energy(sigma->0) =    -1006.12082778


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




--------------------------------------- Iteration      2( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8365: real time      1.8413
    TRIAL :  cpu time      1.6942: real time      1.6991
    CORREC:  cpu time      3.1205: real time      3.1288
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2551: real time      7.2748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095905E-06  (-0.1234620E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2022492 magnetization      -0.0063804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53237699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21910559
  PAW double counting   =     84671.45323961   -92105.24081131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14414492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082788 eV

  energy without entropy =    -1006.12082788  energy(sigma->0) =    -1006.12082788


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




--------------------------------------- Iteration      2( 171)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      1.8413: real time      1.8461
    TRIAL :  cpu time      1.7987: real time      1.8039
    CORREC:  cpu time      3.2610: real time      3.2740
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.5250: real time      7.5496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049048E-06  (-0.1201467E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2022303 magnetization      -0.0063806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53308459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21915140
  PAW double counting   =     84671.45449568   -92105.24150910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14404151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082799 eV

  energy without entropy =    -1006.12082799  energy(sigma->0) =    -1006.12082799


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




--------------------------------------- Iteration      2( 172)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4204
    SETDIJ:  cpu time      1.8349: real time      1.8392
    TRIAL :  cpu time      1.6896: real time      1.6938
    CORREC:  cpu time      3.1083: real time      3.1159
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.2112: real time      7.2289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000299E-06  (-0.1168396E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2022119 magnetization      -0.0063809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53377388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21919602
  PAW double counting   =     84671.45571787   -92105.24218735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14394088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082809 eV

  energy without entropy =    -1006.12082809  energy(sigma->0) =    -1006.12082809


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




--------------------------------------- Iteration      2( 173)  ---------------------------------------


    POTLOK:  cpu time      0.5018: real time      0.5030
    SETDIJ:  cpu time      1.8446: real time      1.8490
    TRIAL :  cpu time      1.6874: real time      1.6917
    CORREC:  cpu time      3.1000: real time      3.1076
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.2784: real time      7.2965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9508221E-07  (-0.1134731E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2021940 magnetization      -0.0063810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53444575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21923949
  PAW double counting   =     84671.45690745   -92105.24284704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14384246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082818 eV

  energy without entropy =    -1006.12082818  energy(sigma->0) =    -1006.12082818


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




--------------------------------------- Iteration      2( 174)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.8279: real time      1.8322
    TRIAL :  cpu time      1.8208: real time      1.8254
    CORREC:  cpu time      3.1180: real time      3.1256
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3440: real time      7.3620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9032374E-07  (-0.1105016E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2021765 magnetization      -0.0063812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53510074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21928186
  PAW double counting   =     84671.45806186   -92105.24348562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14374577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082828 eV

  energy without entropy =    -1006.12082828  energy(sigma->0) =    -1006.12082828


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




--------------------------------------- Iteration      2( 175)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4201
    SETDIJ:  cpu time      2.0112: real time      2.0160
    TRIAL :  cpu time      1.8079: real time      1.8124
    CORREC:  cpu time      3.1940: real time      3.2019
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.5739: real time      7.5926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8600182E-07  (-0.1079620E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2021595 magnetization      -0.0063814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53573907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21932314
  PAW double counting   =     84671.45918417   -92105.24410524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14365149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082836 eV

  energy without entropy =    -1006.12082836  energy(sigma->0) =    -1006.12082836


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




--------------------------------------- Iteration      2( 176)  ---------------------------------------


    POTLOK:  cpu time      0.4387: real time      0.4397
    SETDIJ:  cpu time      1.8637: real time      1.8681
    TRIAL :  cpu time      1.6892: real time      1.6936
    CORREC:  cpu time      3.1487: real time      3.1564
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.2844: real time      7.3024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8245115E-07  (-0.1055457E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2021428 magnetization      -0.0063816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53636116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21936336
  PAW double counting   =     84671.46027940   -92105.24470983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14356035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082844 eV

  energy without entropy =    -1006.12082844  energy(sigma->0) =    -1006.12082844


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




--------------------------------------- Iteration      2( 177)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8498: real time      1.8541
    TRIAL :  cpu time      1.6904: real time      1.6947
    CORREC:  cpu time      3.1168: real time      3.1244
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2468: real time      7.2646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7913332E-07  (-0.1033043E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2021266 magnetization      -0.0063818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53696729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21940255
  PAW double counting   =     84671.46134749   -92105.24529896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14347246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082852 eV

  energy without entropy =    -1006.12082852  energy(sigma->0) =    -1006.12082852


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




--------------------------------------- Iteration      2( 178)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4308
    SETDIJ:  cpu time      1.8891: real time      1.8936
    TRIAL :  cpu time      1.7684: real time      1.7729
    CORREC:  cpu time      3.1473: real time      3.1550
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3739: real time      7.3923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7612107E-07  (-0.1012100E-06)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2021106 magnetization      -0.0063819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53755878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21944079
  PAW double counting   =     84671.46239185   -92105.24587504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14338755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082860 eV

  energy without entropy =    -1006.12082860  energy(sigma->0) =    -1006.12082860


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




--------------------------------------- Iteration      2( 179)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4276
    SETDIJ:  cpu time      2.0814: real time      2.0863
    TRIAL :  cpu time      1.7461: real time      1.7508
    CORREC:  cpu time      3.2109: real time      3.2200
    EDDIAG:  cpu time      0.4692: real time      0.4706
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      8.0781: real time      8.0999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7351628E-07  (-0.9942395E-07)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2020950 magnetization      -0.0063821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.06900716
  Ewald energy   TEWEN  =     -8011.22168863
  -Hartree energ DENC   =    -61767.53813569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21947808
  PAW double counting   =     84671.46341300   -92105.24643830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14330590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12082867 eV

  energy without entropy =    -1006.12082867  energy(sigma->0) =    -1006.12082867


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


  average scaling for gradient   0.1922


 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 -85.8458       2 -52.8429       3 -52.1068       4 -52.5879       5 -53.3392
       6 -52.2116       7 -52.2542       8 -53.3180       9 -53.0421      10-104.4501
      11-105.3790      12-105.2518      13-105.1536      14-104.7592      15-104.7271
      16-104.5035      17-105.1618      18-105.4992      19-105.7776      20-104.7872
      21-106.0552      22-105.0391      23-104.5194      24 -85.6807      25 -85.5477
      26 -85.1442      27 -85.0198      28 -85.4743      29 -85.7249      30 -85.5892
      31 -84.2914      32 -85.1890      33 -84.9575      34 -84.4342      35 -84.7666
      36 -85.3362      37 -85.1594      38-124.7410      39-125.8057      40-124.0992
      41-125.3758      42-124.3422      43-124.3385      44-125.3306      45-125.4991
      46-125.4313      47-124.0818      48-125.5961      49-125.0918      50-125.8419
      51-125.6536      52-125.2847      53-124.5730      54-124.8871      55-125.8107
      56-122.4373      57-125.8179      58-124.6465      59-126.7526      60-123.6726
      61-123.7064      62-126.7804      63-123.8420      64-125.1325      65-122.3966
      66-123.8348      67-124.6811      68-122.6233      69-126.6431      70-125.9606
      71-125.9403      72-125.2375      73-125.5981      74-124.5420      75-123.9961
      76-125.0565      77-126.3250      78-125.1432      79-125.1036      80-125.5135
      81-124.9651      82-125.1042      83-125.1570      84-123.5559      85-125.8018
      86-123.5920      87-126.0376      88-123.7952      89-124.5148      90-125.5726
      91-126.2202      92-124.5729      93-124.8441      94-125.5184      95-125.5661
      96-125.0881      97-125.5318      98-125.3193      99-125.3918     100-124.6084
     101-124.9850     102-125.0609     103-125.2349     104-124.9475     105-125.6562
     106-125.2298     107-125.1815     108-124.7562     109-125.2332
 
 
 
 E-fermi :   1.6052     XC(G=0):  -6.8890     alpha+bet : -6.3222

 Fermi energy:         1.6052443304

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2863      1.00000
      2    -139.2644      1.00000
      3    -138.9878      1.00000
      4    -138.7771      1.00000
      5    -138.5291      1.00000
      6    -138.1885      1.00000
      7    -138.1453      1.00000
      8    -138.0409      1.00000
      9    -113.1597      1.00000
     10    -106.8780      1.00000
     11    -106.6022      1.00000
     12    -106.3253      1.00000
     13    -106.2000      1.00000
     14    -106.0765      1.00000
     15    -105.9835      1.00000
     16    -105.9757      1.00000
     17    -105.8645      1.00000
     18    -105.6112      1.00000
     19    -105.5826      1.00000
     20    -105.5511      1.00000
     21    -105.3435      1.00000
     22    -105.3272      1.00000
     23    -105.2738      1.00000
     24     -93.5334      1.00000
     25     -93.5170      1.00000
     26     -93.5119      1.00000
     27     -93.4836      1.00000
     28     -93.4617      1.00000
     29     -93.4397      1.00000
     30     -93.2306      1.00000
     31     -93.2129      1.00000
     32     -93.1682      1.00000
     33     -93.0270      1.00000
     34     -93.0009      1.00000
     35     -92.9460      1.00000
     36     -92.7912      1.00000
     37     -92.7466      1.00000
     38     -92.6936      1.00000
     39     -92.4591      1.00000
     40     -92.4157      1.00000
     41     -92.3941      1.00000
     42     -92.3683      1.00000
     43     -92.3505      1.00000
     44     -92.3109      1.00000
     45     -92.2964      1.00000
     46     -92.2518      1.00000
     47     -92.2011      1.00000
     48     -69.1004      1.00000
     49     -69.0765      1.00000
     50     -69.0577      1.00000
     51     -66.6194      1.00000
     52     -66.6069      1.00000
     53     -66.5969      1.00000
     54     -66.3479      1.00000
     55     -66.3294      1.00000
     56     -66.3155      1.00000
     57     -66.0843      1.00000
     58     -66.0588      1.00000
     59     -66.0169      1.00000
     60     -65.9617      1.00000
     61     -65.9247      1.00000
     62     -65.9033      1.00000
     63     -65.8478      1.00000
     64     -65.7949      1.00000
     65     -65.7715      1.00000
     66     -65.7437      1.00000
     67     -65.7360      1.00000
     68     -65.7202      1.00000
     69     -65.7082      1.00000
     70     -65.6736      1.00000
     71     -65.6709      1.00000
     72     -65.6196      1.00000
     73     -65.5985      1.00000
     74     -65.5591      1.00000
     75     -65.3970      1.00000
     76     -65.3510      1.00000
     77     -65.3441      1.00000
     78     -65.3289      1.00000
     79     -65.3241      1.00000
     80     -65.2926      1.00000
     81     -65.2762      1.00000
     82     -65.2561      1.00000
     83     -65.2138      1.00000
     84     -65.1255      1.00000
     85     -65.1117      1.00000
     86     -65.0850      1.00000
     87     -65.0571      1.00000
     88     -65.0319      1.00000
     89     -65.0230      1.00000
     90     -65.0019      1.00000
     91     -64.9935      1.00000
     92     -64.9480      1.00000
     93     -25.4510      1.00000
     94     -25.4333      1.00000
     95     -25.3319      1.00000
     96     -24.6501      1.00000
     97     -24.6271      1.00000
     98     -24.5595      1.00000
     99     -24.4106      1.00000
    100     -24.3554      1.00000
    101     -24.3149      1.00000
    102     -24.2792      1.00000
    103     -24.1395      1.00000
    104     -24.1375      1.00000
    105     -23.7532      1.00000
    106     -23.5953      1.00000
    107     -23.2542      1.00000
    108     -22.9771      1.00000
    109     -22.8840      1.00000
    110     -22.8573      1.00000
    111     -22.7276      1.00000
    112     -22.6893      1.00000
    113     -22.6686      1.00000
    114     -22.5818      1.00000
    115     -22.4878      1.00000
    116     -22.4768      1.00000
    117     -22.3743      1.00000
    118     -22.3354      1.00000
    119     -22.3109      1.00000
    120     -22.2766      1.00000
    121     -22.2319      1.00000
    122     -22.2191      1.00000
    123     -22.1716      1.00000
    124     -22.1412      1.00000
    125     -22.0788      1.00000
    126     -22.0475      1.00000
    127     -22.0360      1.00000
    128     -22.0243      1.00000
    129     -21.8951      1.00000
    130     -21.8869      1.00000
    131     -21.8714      1.00000
    132     -21.8501      1.00000
    133     -21.8448      1.00000
    134     -21.8129      1.00000
    135     -21.7964      1.00000
    136     -21.7927      1.00000
    137     -21.7147      1.00000
    138     -21.6760      1.00000
    139     -21.6334      1.00000
    140     -21.5696      1.00000
    141     -21.5511      1.00000
    142     -21.4895      1.00000
    143     -21.4655      1.00000
    144     -21.3392      1.00000
    145     -21.3108      1.00000
    146     -21.2607      1.00000
    147     -21.1962      1.00000
    148     -21.1176      1.00000
    149     -21.0699      1.00000
    150     -20.7852      1.00000
    151     -20.7270      1.00000
    152     -20.5742      1.00000
    153     -20.5371      1.00000
    154     -20.5304      1.00000
    155     -20.4701      1.00000
    156     -20.2851      1.00000
    157     -20.2223      1.00000
    158     -20.1584      1.00000
    159     -20.0893      1.00000
    160     -19.9266      1.00000
    161     -19.8659      1.00000
    162     -18.7002      1.00000
    163     -18.5162      1.00000
    164     -18.4590      1.00000
    165     -13.8730      1.00000
    166     -13.6857      1.00000
    167     -13.4057      1.00000
    168     -12.6871      1.00000
    169     -12.5198      1.00000
    170     -12.4013      1.00000
    171     -12.2835      1.00000
    172     -11.7322      1.00000
    173     -11.6539      1.00000
    174     -11.5798      1.00000
    175     -11.4682      1.00000
    176     -11.3463      1.00000
    177     -11.1696      1.00000
    178     -10.9340      1.00000
    179     -10.7874      1.00000
    180     -10.6077      1.00000
    181     -10.4935      1.00000
    182     -10.4043      1.00000
    183     -10.2635      1.00000
    184     -10.1096      1.00000
    185     -10.0619      1.00000
    186     -10.0389      1.00000
    187      -9.9736      1.00000
    188      -9.9091      1.00000
    189      -9.7980      1.00000
    190      -9.7749      1.00000
    191      -9.7568      1.00000
    192      -9.6536      1.00000
    193      -9.6049      1.00000
    194      -9.5218      1.00000
    195      -9.4480      1.00000
    196      -9.3935      1.00000
    197      -9.2913      1.00000
    198      -9.2248      1.00000
    199      -9.1835      1.00000
    200      -9.1249      1.00000
    201      -9.0941      1.00000
    202      -9.0164      1.00000
    203      -8.9716      1.00000
    204      -8.9480      1.00000
    205      -8.8692      1.00000
    206      -8.8233      1.00000
    207      -8.7228      1.00000
    208      -8.6731      1.00000
    209      -8.6542      1.00000
    210      -8.6178      1.00000
    211      -8.5912      1.00000
    212      -8.5647      1.00000
    213      -8.5125      1.00000
    214      -8.4696      1.00000
    215      -8.4103      1.00000
    216      -8.3117      1.00000
    217      -8.2199      1.00000
    218      -8.1264      1.00000
    219      -7.9496      1.00000
    220      -7.7550      1.00000
    221      -7.7396      1.00000
    222      -7.6737      1.00000
    223      -7.5797      1.00000
    224      -7.4528      1.00000
    225      -7.3723      1.00000
    226      -7.2978      1.00000
    227      -7.2566      1.00000
    228      -7.2116      1.00000
    229      -7.1200      1.00000
    230      -6.9797      1.00000
    231      -6.9494      1.00000
    232      -6.9081      1.00000
    233      -6.8636      1.00000
    234      -6.7608      1.00000
    235      -6.7527      1.00000
    236      -6.6956      1.00000
    237      -6.6296      1.00000
    238      -6.5584      1.00000
    239      -6.5565      1.00000
    240      -6.5445      1.00000
    241      -6.5272      1.00000
    242      -6.4972      1.00000
    243      -6.4617      1.00000
    244      -6.4171      1.00000
    245      -6.3915      1.00000
    246      -6.3749      1.00000
    247      -6.3522      1.00000
    248      -6.3005      1.00000
    249      -6.2958      1.00000
    250      -6.2809      1.00000
    251      -6.2783      1.00000
    252      -6.2292      1.00000
    253      -6.2268      1.00000
    254      -6.1814      1.00000
    255      -6.1582      1.00000
    256      -6.1058      1.00000
    257      -6.0766      1.00000
    258      -6.0326      1.00000
    259      -5.9913      1.00000
    260      -5.9713      1.00000
    261      -5.9327      1.00000
    262      -5.9004      1.00000
    263      -5.8375      1.00000
    264      -5.7390      1.00000
    265      -5.7176      1.00000
    266      -5.7121      1.00000
    267      -5.6787      1.00000
    268      -5.6704      1.00000
    269      -5.6225      1.00000
    270      -5.5528      1.00000
    271      -5.5094      1.00000
    272      -5.4691      1.00000
    273      -5.4516      1.00000
    274      -5.3961      1.00000
    275      -5.3218      1.00000
    276      -5.2974      1.00000
    277      -5.2663      1.00000
    278      -5.2362      1.00000
    279      -5.2016      1.00000
    280      -5.1810      1.00000
    281      -5.1433      1.00000
    282      -5.1312      1.00000
    283      -5.1137      1.00000
    284      -5.0657      1.00000
    285      -5.0579      1.00000
    286      -5.0428      1.00000
    287      -5.0041      1.00000
    288      -4.9719      1.00000
    289      -4.9419      1.00000
    290      -4.9091      1.00000
    291      -4.9011      1.00000
    292      -4.8521      1.00000
    293      -4.8411      1.00000
    294      -4.8068      1.00000
    295      -4.7856      1.00000
    296      -4.7459      1.00000
    297      -4.7153      1.00000
    298      -4.6961      1.00000
    299      -4.6863      1.00000
    300      -4.6728      1.00000
    301      -4.5924      1.00000
    302      -4.5875      1.00000
    303      -4.5795      1.00000
    304      -4.5435      1.00000
    305      -4.5161      1.00000
    306      -4.5082      1.00000
    307      -4.4735      1.00000
    308      -4.4690      1.00000
    309      -4.4527      1.00000
    310      -4.3910      1.00000
    311      -4.3713      1.00000
    312      -4.3657      1.00000
    313      -4.3483      1.00000
    314      -4.3279      1.00000
    315      -4.3224      1.00000
    316      -4.2749      1.00000
    317      -4.2360      1.00000
    318      -4.2143      1.00000
    319      -4.1467      1.00000
    320      -4.1239      1.00000
    321      -4.1191      1.00000
    322      -4.0900      1.00000
    323      -4.0528      1.00000
    324      -4.0506      1.00000
    325      -4.0342      1.00000
    326      -4.0097      1.00000
    327      -3.9932      1.00000
    328      -3.9742      1.00000
    329      -3.9633      1.00000
    330      -3.9487      1.00000
    331      -3.9204      1.00000
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    333      -3.8750      1.00000
    334      -3.8599      1.00000
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    337      -3.7706      1.00000
    338      -3.7601      1.00000
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    340      -3.6851      1.00000
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    342      -3.6321      1.00000
    343      -3.6047      1.00000
    344      -3.5925      1.00000
    345      -3.5623      1.00000
    346      -3.5371      1.00000
    347      -3.4919      1.00000
    348      -3.4826      1.00000
    349      -3.4394      1.00000
    350      -3.4281      1.00000
    351      -3.3987      1.00000
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    354      -3.2818      1.00000
    355      -3.2761      1.00000
    356      -3.2284      1.00000
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    360      -3.1158      1.00000
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    364      -2.9958      1.00000
    365      -2.9636      1.00000
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    368      -2.8827      1.00000
    369      -2.8431      1.00000
    370      -2.8000      1.00000
    371      -2.7351      1.00000
    372      -2.6919      1.00000
    373      -2.6060      1.00000
    374      -2.5084      1.00000
    375      -2.4117      1.00000
    376      -2.2025      1.00000
    377      -2.1741      1.00000
    378      -2.1418      1.00000
    379      -2.0000      1.00000
    380      -1.9487      1.00000
    381       0.1601      1.00000
    382       0.2086      1.00000
    383       0.2150      1.00000
    384       0.2370      1.00000
    385       0.2546      1.00000
    386       1.0975      1.00000
    387       3.6242      0.00000
    388       4.3542      0.00000
    389       4.4489      0.00000
    390       4.6637      0.00000
    391       4.7468      0.00000
    392       5.0437      0.00000
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    394       5.2048      0.00000
    395       5.2918      0.00000
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    399       5.7150      0.00000
    400       5.7496      0.00000
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    404       6.0152      0.00000
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    509       9.4697      0.00000
    510       9.4995      0.00000
    511       9.5411      0.00000
    512       9.5639      0.00000
    513       9.6234      0.00000
    514       9.6694      0.00000
    515       9.6871      0.00000
    516       9.7035      0.00000
    517       9.7462      0.00000
    518       9.7777      0.00000
    519       9.8409      0.00000
    520       9.8649      0.00000
 Fermi energy:         1.6052443304

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2863      1.00000
      2    -139.2643      1.00000
      3    -138.9878      1.00000
      4    -138.7768      1.00000
      5    -138.5291      1.00000
      6    -138.1887      1.00000
      7    -138.1454      1.00000
      8    -138.0407      1.00000
      9    -113.1327      1.00000
     10    -106.8780      1.00000
     11    -106.6022      1.00000
     12    -106.3252      1.00000
     13    -106.2000      1.00000
     14    -106.0764      1.00000
     15    -105.9835      1.00000
     16    -105.9757      1.00000
     17    -105.8645      1.00000
     18    -105.6112      1.00000
     19    -105.5827      1.00000
     20    -105.5511      1.00000
     21    -105.3435      1.00000
     22    -105.3272      1.00000
     23    -105.2738      1.00000
     24     -93.5334      1.00000
     25     -93.5170      1.00000
     26     -93.5119      1.00000
     27     -93.4837      1.00000
     28     -93.4617      1.00000
     29     -93.4396      1.00000
     30     -93.2305      1.00000
     31     -93.2128      1.00000
     32     -93.1681      1.00000
     33     -93.0268      1.00000
     34     -93.0009      1.00000
     35     -92.9457      1.00000
     36     -92.7912      1.00000
     37     -92.7466      1.00000
     38     -92.6936      1.00000
     39     -92.4591      1.00000
     40     -92.4157      1.00000
     41     -92.3939      1.00000
     42     -92.3683      1.00000
     43     -92.3503      1.00000
     44     -92.3109      1.00000
     45     -92.2964      1.00000
     46     -92.2519      1.00000
     47     -92.2010      1.00000
     48     -69.0731      1.00000
     49     -69.0240      1.00000
     50     -69.0068      1.00000
     51     -66.6194      1.00000
     52     -66.6069      1.00000
     53     -66.5969      1.00000
     54     -66.3479      1.00000
     55     -66.3294      1.00000
     56     -66.3155      1.00000
     57     -66.0841      1.00000
     58     -66.0587      1.00000
     59     -66.0169      1.00000
     60     -65.9617      1.00000
     61     -65.9247      1.00000
     62     -65.9033      1.00000
     63     -65.8477      1.00000
     64     -65.7948      1.00000
     65     -65.7714      1.00000
     66     -65.7437      1.00000
     67     -65.7360      1.00000
     68     -65.7201      1.00000
     69     -65.7082      1.00000
     70     -65.6735      1.00000
     71     -65.6709      1.00000
     72     -65.6196      1.00000
     73     -65.5985      1.00000
     74     -65.5591      1.00000
     75     -65.3969      1.00000
     76     -65.3511      1.00000
     77     -65.3440      1.00000
     78     -65.3289      1.00000
     79     -65.3242      1.00000
     80     -65.2926      1.00000
     81     -65.2761      1.00000
     82     -65.2563      1.00000
     83     -65.2138      1.00000
     84     -65.1255      1.00000
     85     -65.1117      1.00000
     86     -65.0850      1.00000
     87     -65.0571      1.00000
     88     -65.0319      1.00000
     89     -65.0230      1.00000
     90     -65.0019      1.00000
     91     -64.9935      1.00000
     92     -64.9480      1.00000
     93     -25.4509      1.00000
     94     -25.4258      1.00000
     95     -25.3317      1.00000
     96     -24.6500      1.00000
     97     -24.6269      1.00000
     98     -24.5594      1.00000
     99     -24.4105      1.00000
    100     -24.3548      1.00000
    101     -24.3147      1.00000
    102     -24.2683      1.00000
    103     -24.1390      1.00000
    104     -24.1328      1.00000
    105     -23.7532      1.00000
    106     -23.5952      1.00000
    107     -23.2541      1.00000
    108     -22.9741      1.00000
    109     -22.8837      1.00000
    110     -22.8567      1.00000
    111     -22.7172      1.00000
    112     -22.6859      1.00000
    113     -22.6511      1.00000
    114     -22.5803      1.00000
    115     -22.4873      1.00000
    116     -22.4766      1.00000
    117     -22.3729      1.00000
    118     -22.3173      1.00000
    119     -22.3092      1.00000
    120     -22.2716      1.00000
    121     -22.2289      1.00000
    122     -22.2167      1.00000
    123     -22.1713      1.00000
    124     -22.1409      1.00000
    125     -22.0753      1.00000
    126     -22.0470      1.00000
    127     -22.0328      1.00000
    128     -22.0164      1.00000
    129     -21.8946      1.00000
    130     -21.8864      1.00000
    131     -21.8713      1.00000
    132     -21.8498      1.00000
    133     -21.8445      1.00000
    134     -21.8111      1.00000
    135     -21.7960      1.00000
    136     -21.7916      1.00000
    137     -21.7146      1.00000
    138     -21.6759      1.00000
    139     -21.6334      1.00000
    140     -21.5627      1.00000
    141     -21.5479      1.00000
    142     -21.4846      1.00000
    143     -21.4649      1.00000
    144     -21.3390      1.00000
    145     -21.3108      1.00000
    146     -21.2601      1.00000
    147     -21.1958      1.00000
    148     -21.1174      1.00000
    149     -21.0696      1.00000
    150     -20.7851      1.00000
    151     -20.7269      1.00000
    152     -20.5727      1.00000
    153     -20.5357      1.00000
    154     -20.5263      1.00000
    155     -20.4695      1.00000
    156     -20.2840      1.00000
    157     -20.2213      1.00000
    158     -20.1583      1.00000
    159     -20.0871      1.00000
    160     -19.9266      1.00000
    161     -19.8658      1.00000
    162     -18.6807      1.00000
    163     -18.5161      1.00000
    164     -18.4590      1.00000
    165     -13.8727      1.00000
    166     -13.6815      1.00000
    167     -13.4054      1.00000
    168     -12.6866      1.00000
    169     -12.5192      1.00000
    170     -12.4008      1.00000
    171     -12.2828      1.00000
    172     -11.7316      1.00000
    173     -11.6503      1.00000
    174     -11.5768      1.00000
    175     -11.4661      1.00000
    176     -11.3441      1.00000
    177     -11.1693      1.00000
    178     -10.9326      1.00000
    179     -10.7871      1.00000
    180     -10.6067      1.00000
    181     -10.4906      1.00000
    182     -10.4031      1.00000
    183     -10.2558      1.00000
    184     -10.1081      1.00000
    185     -10.0606      1.00000
    186     -10.0379      1.00000
    187      -9.9657      1.00000
    188      -9.9038      1.00000
    189      -9.7934      1.00000
    190      -9.7698      1.00000
    191      -9.7536      1.00000
    192      -9.6521      1.00000
    193      -9.6025      1.00000
    194      -9.5203      1.00000
    195      -9.4472      1.00000
    196      -9.3931      1.00000
    197      -9.2903      1.00000
    198      -9.2222      1.00000
    199      -9.1817      1.00000
    200      -9.1234      1.00000
    201      -9.0929      1.00000
    202      -9.0140      1.00000
    203      -8.9685      1.00000
    204      -8.9467      1.00000
    205      -8.8640      1.00000
    206      -8.8221      1.00000
    207      -8.7214      1.00000
    208      -8.6722      1.00000
    209      -8.6528      1.00000
    210      -8.6170      1.00000
    211      -8.5892      1.00000
    212      -8.5627      1.00000
    213      -8.5117      1.00000
    214      -8.4689      1.00000
    215      -8.4084      1.00000
    216      -8.3108      1.00000
    217      -8.2193      1.00000
    218      -8.1248      1.00000
    219      -7.9494      1.00000
    220      -7.7542      1.00000
    221      -7.7388      1.00000
    222      -7.6721      1.00000
    223      -7.5782      1.00000
    224      -7.4502      1.00000
    225      -7.3715      1.00000
    226      -7.2957      1.00000
    227      -7.2490      1.00000
    228      -7.2004      1.00000
    229      -7.1177      1.00000
    230      -6.9716      1.00000
    231      -6.9460      1.00000
    232      -6.9068      1.00000
    233      -6.8622      1.00000
    234      -6.7599      1.00000
    235      -6.7457      1.00000
    236      -6.6849      1.00000
    237      -6.6179      1.00000
    238      -6.5572      1.00000
    239      -6.5520      1.00000
    240      -6.5389      1.00000
    241      -6.5209      1.00000
    242      -6.4902      1.00000
    243      -6.4602      1.00000
    244      -6.4148      1.00000
    245      -6.3882      1.00000
    246      -6.3725      1.00000
    247      -6.3501      1.00000
    248      -6.2986      1.00000
    249      -6.2906      1.00000
    250      -6.2782      1.00000
    251      -6.2757      1.00000
    252      -6.2254      1.00000
    253      -6.2232      1.00000
    254      -6.1807      1.00000
    255      -6.1574      1.00000
    256      -6.1050      1.00000
    257      -6.0756      1.00000
    258      -6.0318      1.00000
    259      -5.9889      1.00000
    260      -5.9681      1.00000
    261      -5.9284      1.00000
    262      -5.8957      1.00000
    263      -5.8329      1.00000
    264      -5.7380      1.00000
    265      -5.7162      1.00000
    266      -5.7109      1.00000
    267      -5.6780      1.00000
    268      -5.6651      1.00000
    269      -5.6217      1.00000
    270      -5.5492      1.00000
    271      -5.5073      1.00000
    272      -5.4666      1.00000
    273      -5.4498      1.00000
    274      -5.3948      1.00000
    275      -5.3187      1.00000
    276      -5.2897      1.00000
    277      -5.2606      1.00000
    278      -5.2299      1.00000
    279      -5.2005      1.00000
    280      -5.1762      1.00000
    281      -5.1383      1.00000
    282      -5.1294      1.00000
    283      -5.1103      1.00000
    284      -5.0648      1.00000
    285      -5.0549      1.00000
    286      -5.0384      1.00000
    287      -5.0032      1.00000
    288      -4.9701      1.00000
    289      -4.9385      1.00000
    290      -4.9067      1.00000
    291      -4.8970      1.00000
    292      -4.8497      1.00000
    293      -4.8396      1.00000
    294      -4.8054      1.00000
    295      -4.7847      1.00000
    296      -4.7427      1.00000
    297      -4.7137      1.00000
    298      -4.6944      1.00000
    299      -4.6822      1.00000
    300      -4.6591      1.00000
    301      -4.5890      1.00000
    302      -4.5853      1.00000
    303      -4.5767      1.00000
    304      -4.5410      1.00000
    305      -4.5144      1.00000
    306      -4.5050      1.00000
    307      -4.4719      1.00000
    308      -4.4666      1.00000
    309      -4.4496      1.00000
    310      -4.3904      1.00000
    311      -4.3691      1.00000
    312      -4.3648      1.00000
    313      -4.3470      1.00000
    314      -4.3264      1.00000
    315      -4.3182      1.00000
    316      -4.2712      1.00000
    317      -4.2338      1.00000
    318      -4.2048      1.00000
    319      -4.1438      1.00000
    320      -4.1196      1.00000
    321      -4.1159      1.00000
    322      -4.0883      1.00000
    323      -4.0524      1.00000
    324      -4.0473      1.00000
    325      -4.0331      1.00000
    326      -4.0078      1.00000
    327      -3.9923      1.00000
    328      -3.9734      1.00000
    329      -3.9599      1.00000
    330      -3.9479      1.00000
    331      -3.9179      1.00000
    332      -3.8956      1.00000
    333      -3.8741      1.00000
    334      -3.8590      1.00000
    335      -3.8202      1.00000
    336      -3.8059      1.00000
    337      -3.7690      1.00000
    338      -3.7559      1.00000
    339      -3.7236      1.00000
    340      -3.6836      1.00000
    341      -3.6537      1.00000
    342      -3.6303      1.00000
    343      -3.6016      1.00000
    344      -3.5909      1.00000
    345      -3.5591      1.00000
    346      -3.5348      1.00000
    347      -3.4896      1.00000
    348      -3.4780      1.00000
    349      -3.4371      1.00000
    350      -3.4272      1.00000
    351      -3.3974      1.00000
    352      -3.3604      1.00000
    353      -3.3287      1.00000
    354      -3.2804      1.00000
    355      -3.2692      1.00000
    356      -3.2231      1.00000
    357      -3.2066      1.00000
    358      -3.1618      1.00000
    359      -3.1430      1.00000
    360      -3.1140      1.00000
    361      -3.0936      1.00000
    362      -3.0715      1.00000
    363      -3.0358      1.00000
    364      -2.9950      1.00000
    365      -2.9628      1.00000
    366      -2.9388      1.00000
    367      -2.9017      1.00000
    368      -2.8817      1.00000
    369      -2.8425      1.00000
    370      -2.7991      1.00000
    371      -2.7325      1.00000
    372      -2.6903      1.00000
    373      -2.6057      1.00000
    374      -2.5073      1.00000
    375      -2.3919      1.00000
    376      -2.1924      1.00000
    377      -2.1623      1.00000
    378      -2.1417      1.00000
    379      -1.9998      1.00000
    380      -1.9487      1.00000
    381       0.3417      1.00000
    382       0.3849      1.00000
    383       0.3963      1.00000
    384       0.4126      1.00000
    385       0.5802      1.00000
    386       2.4721      0.00000
    387       3.6868      0.00000
    388       4.3744      0.00000
    389       4.4819      0.00000
    390       4.8869      0.00000
    391       4.9612      0.00000
    392       5.0583      0.00000
    393       5.0654      0.00000
    394       5.2628      0.00000
    395       5.3998      0.00000
    396       5.5479      0.00000
    397       5.5639      0.00000
    398       5.6872      0.00000
    399       5.7576      0.00000
    400       5.8148      0.00000
    401       5.8740      0.00000
    402       5.9607      0.00000
    403       5.9892      0.00000
    404       6.0299      0.00000
    405       6.0354      0.00000
    406       6.0827      0.00000
    407       6.2345      0.00000
    408       6.2749      0.00000
    409       6.3199      0.00000
    410       6.4116      0.00000
    411       6.5373      0.00000
    412       6.5499      0.00000
    413       6.6354      0.00000
    414       6.6843      0.00000
    415       6.7253      0.00000
    416       6.7816      0.00000
    417       6.8083      0.00000
    418       6.8394      0.00000
    419       6.8511      0.00000
    420       6.8781      0.00000
    421       6.9452      0.00000
    422       6.9938      0.00000
    423       7.0125      0.00000
    424       7.0424      0.00000
    425       7.0521      0.00000
    426       7.0871      0.00000
    427       7.0981      0.00000
    428       7.1123      0.00000
    429       7.1555      0.00000
    430       7.2157      0.00000
    431       7.2236      0.00000
    432       7.2509      0.00000
    433       7.2827      0.00000
    434       7.3123      0.00000
    435       7.3166      0.00000
    436       7.3342      0.00000
    437       7.3721      0.00000
    438       7.3885      0.00000
    439       7.4310      0.00000
    440       7.4478      0.00000
    441       7.4842      0.00000
    442       7.5336      0.00000
    443       7.5492      0.00000
    444       7.5733      0.00000
    445       7.6146      0.00000
    446       7.6427      0.00000
    447       7.6545      0.00000
    448       7.6860      0.00000
    449       7.6955      0.00000
    450       7.7113      0.00000
    451       7.7472      0.00000
    452       7.7967      0.00000
    453       7.8179      0.00000
    454       7.8377      0.00000
    455       7.8854      0.00000
    456       7.8896      0.00000
    457       7.9350      0.00000
    458       7.9595      0.00000
    459       7.9741      0.00000
    460       7.9823      0.00000
    461       8.0449      0.00000
    462       8.0535      0.00000
    463       8.0842      0.00000
    464       8.0980      0.00000
    465       8.1171      0.00000
    466       8.1502      0.00000
    467       8.2060      0.00000
    468       8.2275      0.00000
    469       8.2669      0.00000
    470       8.3154      0.00000
    471       8.3350      0.00000
    472       8.3603      0.00000
    473       8.3710      0.00000
    474       8.4159      0.00000
    475       8.4369      0.00000
    476       8.4689      0.00000
    477       8.4958      0.00000
    478       8.5185      0.00000
    479       8.5616      0.00000
    480       8.5801      0.00000
    481       8.6275      0.00000
    482       8.6572      0.00000
    483       8.6936      0.00000
    484       8.7177      0.00000
    485       8.7323      0.00000
    486       8.7746      0.00000
    487       8.7901      0.00000
    488       8.8190      0.00000
    489       8.8337      0.00000
    490       8.9367      0.00000
    491       8.9550      0.00000
    492       8.9869      0.00000
    493       9.0037      0.00000
    494       9.0287      0.00000
    495       9.0765      0.00000
    496       9.0866      0.00000
    497       9.1063      0.00000
    498       9.1410      0.00000
    499       9.1616      0.00000
    500       9.1978      0.00000
    501       9.2276      0.00000
    502       9.2617      0.00000
    503       9.3036      0.00000
    504       9.3087      0.00000
    505       9.3518      0.00000
    506       9.3866      0.00000
    507       9.4214      0.00000
    508       9.4586      0.00000
    509       9.4772      0.00000
    510       9.5066      0.00000
    511       9.5469      0.00000
    512       9.5700      0.00000
    513       9.6350      0.00000
    514       9.6778      0.00000
    515       9.6934      0.00000
    516       9.7239      0.00000
    517       9.7587      0.00000
    518       9.7873      0.00000
    519       9.8462      0.00000
    520       9.8703      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
-80.009  15.891 -16.211  -0.012   0.049  -0.017  -0.010   0.043
 15.891   3.731  -6.569   0.000  -0.013   0.002  -0.000  -0.012
-16.211  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.000  -0.001 -72.713   0.019   0.007 -63.405   0.015
  0.049  -0.013   0.017   0.019 -72.657  -0.007   0.015 -63.358
 -0.017   0.002  -0.003   0.007  -0.007 -72.706   0.006  -0.006
 -0.010  -0.000  -0.002 -63.405   0.015   0.006 -55.342   0.013
  0.043  -0.012   0.007   0.015 -63.358  -0.006   0.013 -55.303
 -0.015   0.001  -0.004   0.006  -0.006 -63.399   0.006  -0.005
  0.001   0.004  -0.015   8.922   0.010   0.003   5.303   0.008
  0.054   0.010  -0.042   0.010   8.953  -0.005   0.008   5.320
 -0.005   0.003  -0.012   0.003  -0.005   8.927   0.002  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.008  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.008   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.005  -0.000
 -0.007   0.001   0.001   0.008  -0.000   0.004   0.006   0.000
 -0.014   0.006  -0.014  -0.034  -0.002  -0.000  -0.033  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.004   0.001   0.001  -0.005  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.000  -0.001   0.002
  0.009  -0.008   0.008   0.022   0.012   0.002   0.018   0.013
 -0.001  -0.030   0.020   0.009   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.023   0.002  -0.004
  0.004   0.001   0.000   0.002   0.001  -0.002   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -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  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.007   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.966  15.873 -16.228  -0.013   0.036  -0.016  -0.011   0.030
 15.873   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.228  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.012
 -0.013   0.001  -0.005 -72.663   0.004   0.006 -63.371   0.006
  0.036  -0.005  -0.021   0.004 -72.684  -0.002   0.006 -63.374
 -0.016   0.001  -0.002   0.006  -0.002 -72.660   0.005  -0.003
 -0.011   0.001  -0.005 -63.371   0.006   0.005 -55.316   0.007
  0.030  -0.003  -0.012   0.006 -63.374  -0.003   0.007 -55.307
 -0.014   0.001  -0.002   0.005  -0.003 -63.369   0.004  -0.004
 -0.004   0.002  -0.006   8.945  -0.025   0.004   5.341  -0.027
  0.010  -0.008   0.035  -0.025   8.788   0.010  -0.027   5.170
 -0.003   0.005  -0.010   0.004   0.010   8.949   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.006  -0.011  -0.002
  0.006   0.013  -0.017   0.050  -0.015  -0.002   0.046  -0.013
 -0.009   0.048  -0.053  -0.002   0.035   0.008  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.009
  0.001  -0.001   0.001   0.005  -0.000  -0.011   0.004  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.004   0.005   0.000
  0.015  -0.006  -0.024  -0.029   0.008   0.000  -0.024   0.006
  0.078  -0.022  -0.094  -0.000  -0.028  -0.004   0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.030   0.000   0.006
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.141  -0.060   0.031   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.001
  0.003   0.001  -0.000   0.004   0.001  -0.001   0.003   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.003  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.002   0.002  -0.026  -0.036   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.076   0.002  -0.000  -0.086
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.002   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.099  -0.001  -0.032  -0.144  -0.029   0.034   0.153   0.031  -0.001  -0.005  -0.001   0.002  -0.064  -0.220   0.026
  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  -0.032   0.000   2.016   0.049   0.001  -0.036  -0.052  -0.001   0.002   0.001   0.000  -0.025   0.076  -0.032  -0.018
  0.001  -0.144   0.002   0.049   2.448  -0.016  -0.052  -0.498   0.017   0.001   0.013  -0.000  -0.006  -0.072  -0.121  -0.008
  0.000  -0.029  -0.000   0.001  -0.016   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.013  -0.016   0.029   0.057
 -0.000   0.034  -0.000  -0.036  -0.052  -0.001   0.063   0.055   0.002  -0.002  -0.001  -0.000   0.028  -0.083   0.035   0.020
 -0.001   0.153  -0.002  -0.052  -0.498   0.017   0.055   0.555  -0.018  -0.001  -0.014   0.000   0.007   0.078   0.131   0.009
 -0.000   0.031   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.060  -0.000   0.000  -0.002   0.015   0.018  -0.032  -0.063
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.006  -0.013   0.028   0.007   0.015  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.064   0.000   0.076  -0.072  -0.016  -0.083   0.078   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.220   0.000  -0.032  -0.121   0.029   0.035   0.131  -0.032  -0.001  -0.003   0.001   0.000  -0.016   1.951   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.057   0.020   0.009  -0.063  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.005  -0.000   0.001  -0.004  -0.024  -0.001   0.004   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000  -0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.006  -0.043   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.838  -0.001  -0.037  -0.344  -0.000   0.040   0.375   0.000  -0.001  -0.010  -0.000  -0.003   0.070   0.219  -0.031
 -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  -0.037   0.000   0.006   0.016   0.001  -0.005  -0.020  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.344   0.001   0.016   0.136   0.003  -0.020  -0.159  -0.002   0.000   0.003   0.000   0.000  -0.029  -0.118   0.005
  0.000  -0.000  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.005  -0.002  -0.005  -0.046
 -0.000   0.040  -0.000  -0.005  -0.020  -0.001   0.004   0.024   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.016  -0.000
  0.000   0.375  -0.001  -0.020  -0.159  -0.002   0.024   0.184   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.129  -0.006
 -0.000   0.000   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000   0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005   0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.005  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.070  -0.000  -0.048  -0.029  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.219  -0.002  -0.015  -0.118  -0.005   0.016   0.129   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.043  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -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   0.006  -0.000   0.000   0.001
  0.000  -0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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      0.2485: real time      0.2491
    STRESS:  cpu time      2.5081: real time      2.5150
    FORCOR:  cpu time      0.3856: real time      0.3865
    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  1029.06901  1029.06901  1029.06901
  Ewald    -327.79513 -1042.09304 -6641.68012   476.78226  -270.89317  -436.55728
  Hartree 22612.72985 21965.48165 17189.32720   421.19679  -254.96948  -392.62243
  E(xc)   -4579.16054 -4579.63510 -4579.50485     0.50341     0.05515     0.26475
  Local  -37718.40009-36343.23641-25954.33922  -909.64385   525.96312   828.86287
  n-local   431.80244   435.50427   419.20674    -3.78424    -1.33539    -4.08855
  augment  3758.21535  3756.06343  3753.47582     2.36203    -0.16978     0.47435
  Kinetic 14793.21088 14778.95019 14783.19099    12.00823     1.62944     3.55674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32823     0.10399    -1.25443    -0.57537     0.27988    -0.10956
  in kB      -0.23642     0.07490    -0.90354    -0.41442     0.20159    -0.07892
  external pressure =       -0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.38
      direct lattice vectors                 reciprocal lattice vectors
    13.883461062  0.032298566  0.082969844     0.071935666  0.041424754 -0.000650572
    -6.915228211 12.008473715 -0.005343939    -0.000191677  0.083164017 -0.000300645
     0.092645379  0.048384227 13.324909605    -0.000447997 -0.000224586  0.075051344

  length of vectors
    13.883746550 13.857267073 13.325319515     0.083013093  0.083164781  0.075053017


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.667E+03 0.459E+03 -.976E+03   -.667E+03 -.458E+03 0.984E+03   -.157E+00 -.884E+00 -.830E+01
   0.105E+03 -.220E+03 -.256E+03   -.945E+02 0.221E+03 0.255E+03   -.998E+01 -.760E+00 0.984E+00
   -.123E+03 -.235E+03 -.266E+03   0.127E+03 0.243E+03 0.268E+03   -.454E+01 -.803E+01 -.166E+01
   -.248E+03 0.123E+03 -.235E+03   0.242E+03 -.132E+03 0.238E+03   0.635E+01 0.912E+01 -.295E+01
   -.297E+03 -.295E+02 -.302E+03   0.286E+03 0.298E+02 0.299E+03   0.109E+02 -.160E+00 0.328E+01
   0.295E+03 -.577E+02 0.281E+03   -.304E+03 0.580E+02 -.284E+03   0.907E+01 -.395E+00 0.272E+01
   0.164E+03 -.317E+02 0.264E+03   -.173E+03 0.322E+02 -.266E+03   0.894E+01 -.646E+00 0.114E+01
   0.189E+03 0.276E+03 0.316E+03   -.183E+03 -.266E+03 -.311E+03   -.604E+01 -.956E+01 -.431E+01
   0.733E+02 0.166E+03 0.242E+03   -.692E+02 -.157E+03 -.241E+03   -.421E+01 -.961E+01 -.727E+00
   -.149E+03 -.221E+03 -.189E+03   0.143E+03 0.230E+03 0.190E+03   0.622E+01 -.873E+01 -.144E+01
   0.291E+03 0.104E+03 -.213E+03   -.287E+03 -.105E+03 0.216E+03   -.372E+01 0.530E+00 -.264E+01
   -.115E+03 -.258E+03 0.217E+03   0.119E+03 0.254E+03 -.222E+03   -.421E+01 0.376E+01 0.454E+01
   0.287E+03 -.642E+02 -.216E+03   -.286E+03 0.584E+02 0.218E+03   -.104E+01 0.581E+01 -.252E+01
   -.133E+02 -.336E+03 0.262E+03   0.234E+01 0.337E+03 -.266E+03   0.109E+02 -.123E+01 0.388E+01
   -.147E+03 -.260E+03 0.229E+03   0.156E+03 0.256E+03 -.235E+03   -.908E+01 0.423E+01 0.613E+01
   0.180E+03 -.991E+02 0.260E+03   -.191E+03 0.103E+03 -.265E+03   0.105E+02 -.425E+01 0.486E+01
   0.171E+03 -.145E+02 0.268E+03   -.171E+03 0.190E+02 -.270E+03   -.854E-01 -.455E+01 0.222E+01
   0.279E+02 -.555E+02 -.203E+03   -.312E+02 0.506E+02 0.207E+03   0.315E+01 0.476E+01 -.484E+01
   -.109E+03 0.178E+03 -.186E+03   0.108E+03 -.175E+03 0.185E+03   0.830E+00 -.375E+01 0.396E+00
   0.647E+02 -.345E+03 -.659E+01   -.630E+02 0.357E+03 0.117E+02   -.165E+01 -.116E+02 -.515E+01
   0.834E+02 0.197E+03 0.174E+03   -.823E+02 -.197E+03 -.175E+03   -.115E+01 0.472E+00 0.882E+00
   -.233E+03 0.437E+02 0.118E+03   0.232E+03 -.394E+02 -.119E+03   0.105E+01 -.421E+01 0.892E+00
   0.210E+01 -.198E+03 -.240E+03   -.116E+01 0.208E+03 0.245E+03   -.869E+00 -.107E+02 -.527E+01
   0.826E+01 0.133E+03 0.100E+03   -.947E+01 -.127E+03 -.968E+02   0.113E+01 -.674E+01 -.385E+01
   -.109E+03 0.743E+01 -.937E+02   0.107E+03 -.392E+01 0.908E+02   0.231E+01 -.365E+01 0.309E+01
   -.107E+02 -.855E+02 0.715E+02   0.937E+01 0.869E+02 -.698E+02   0.132E+01 -.138E+01 -.173E+01
   0.155E+02 0.112E+03 0.861E+02   -.187E+02 -.111E+03 -.848E+02   0.334E+01 -.148E+01 -.143E+01
   -.115E+03 0.894E+02 0.132E+03   0.118E+03 -.840E+02 -.129E+03   -.232E+01 -.574E+01 -.274E+01
   -.144E+03 0.843E+02 -.921E+01   0.140E+03 -.830E+02 0.556E+01   0.463E+01 -.130E+01 0.372E+01
   -.113E+03 0.490E+02 -.945E+02   0.108E+03 -.450E+02 0.906E+02   0.551E+01 -.400E+01 0.429E+01
   0.909E+02 -.134E+02 0.981E+02   -.905E+02 0.130E+02 -.977E+02   -.307E+00 0.453E+00 -.545E+00
   -.141E+03 -.339E+02 0.750E+02   0.141E+03 0.306E+02 -.729E+02   0.237E-01 0.341E+01 -.215E+01
   0.130E+03 0.110E+03 -.874E+02   -.131E+03 -.112E+03 0.852E+02   0.418E+00 0.219E+01 0.225E+01
   0.378E+02 -.620E+02 -.100E+03   -.385E+02 0.628E+02 0.100E+03   0.808E+00 -.912E+00 -.311E+00
   -.242E+01 0.243E+02 -.105E+03   0.622E+01 -.234E+02 0.104E+03   -.409E+01 -.918E+00 0.119E+01
   -.138E+03 -.530E+02 0.899E+02   0.138E+03 0.474E+02 -.873E+02   -.490E-01 0.589E+01 -.257E+01
   0.927E+02 0.125E+03 -.686E+02   -.897E+02 -.127E+03 0.669E+02   -.290E+01 0.169E+01 0.190E+01
   -.141E+03 0.872E+02 -.329E+03   0.157E+03 -.701E+02 0.355E+03   -.161E+02 -.172E+02 -.270E+02
   0.568E+02 0.210E+03 -.354E+03   -.487E+02 -.205E+03 0.385E+03   -.815E+01 -.485E+01 -.309E+02
   0.129E+03 -.157E+03 -.254E+03   -.139E+03 0.172E+03 0.263E+03   0.101E+02 -.152E+02 -.919E+01
   -.117E+03 0.166E+02 0.320E+03   0.114E+03 0.108E+02 -.344E+03   0.224E+01 -.275E+02 0.242E+02
   0.202E+03 -.201E+03 0.346E+03   -.212E+03 0.220E+03 -.360E+03   0.935E+01 -.192E+02 0.142E+02
   0.941E+02 -.271E+03 -.307E+03   -.107E+03 0.288E+03 0.319E+03   0.126E+02 -.167E+02 -.114E+02
   -.244E+03 -.532E+02 0.338E+03   0.239E+03 0.802E+02 -.360E+03   0.420E+01 -.271E+02 0.218E+02
   -.123E+03 -.191E+03 -.241E+03   0.991E+02 0.207E+03 0.256E+03   0.239E+02 -.159E+02 -.158E+02
   0.137E+03 -.144E+03 0.184E+03   -.162E+03 0.134E+03 -.192E+03   0.251E+02 0.943E+01 0.869E+01
   0.142E+03 -.220E+03 0.322E+03   -.150E+03 0.239E+03 -.335E+03   0.793E+01 -.184E+02 0.131E+02
   -.335E+02 0.185E+03 -.329E+03   0.416E+02 -.174E+03 0.358E+03   -.810E+01 -.113E+02 -.298E+02
   -.127E+03 0.193E+02 0.321E+03   0.128E+03 0.291E+01 -.346E+03   -.857E+00 -.224E+02 0.253E+02
   0.360E+02 0.155E+03 0.421E+00   -.569E+02 -.140E+03 0.183E+02   0.209E+02 -.145E+02 -.187E+02
   -.138E+03 0.939E+02 0.327E+03   0.125E+03 -.958E+02 -.356E+03   0.131E+02 0.193E+01 0.295E+02
   0.444E+02 0.107E+03 -.312E+03   -.640E+02 -.907E+02 0.338E+03   0.197E+02 -.166E+02 -.264E+02
   0.722E+02 0.169E+03 0.326E+03   -.524E+02 -.175E+03 -.353E+03   -.199E+02 0.601E+01 0.270E+02
   0.168E+03 0.285E+02 -.269E+03   -.167E+03 -.511E+02 0.286E+03   -.181E+00 0.227E+02 -.174E+02
   -.195E+03 0.863E+02 0.341E+03   0.181E+03 -.888E+02 -.371E+03   0.136E+02 0.258E+01 0.302E+02
   -.199E+03 -.413E+03 0.757E+02   0.208E+03 0.434E+03 -.813E+02   -.957E+01 -.203E+02 0.559E+01
   0.818E+02 -.417E+03 0.584E+02   -.683E+02 0.436E+03 -.813E+02   -.136E+02 -.193E+02 0.230E+02
   0.354E+03 0.328E+02 -.943E+02   -.380E+03 -.128E+02 0.966E+02   0.264E+02 -.202E+02 -.232E+01
   -.181E+03 0.285E+03 0.240E+02   0.201E+03 -.317E+03 -.280E+02   -.199E+02 0.325E+02 0.411E+01
   -.132E+03 -.468E+03 0.456E+02   0.135E+03 0.493E+03 -.499E+02   -.238E+01 -.253E+02 0.439E+01
   0.471E+03 -.165E+03 -.826E+02   -.493E+03 0.178E+03 0.893E+02   0.228E+02 -.132E+02 -.671E+01
   -.278E+03 0.288E+03 0.771E+02   0.298E+03 -.318E+03 -.790E+02   -.200E+02 0.307E+02 0.189E+01
   0.385E+03 -.123E+03 -.638E+02   -.409E+03 0.134E+03 0.675E+02   0.241E+02 -.112E+02 -.376E+01
   -.159E+03 0.311E+03 -.553E+02   0.158E+03 -.345E+03 0.494E+02   0.856E+00 0.346E+02 0.599E+01
   0.219E+03 -.374E+03 0.852E+01   -.229E+03 0.393E+03 -.852E+01   0.101E+02 -.188E+02 -.234E-01
   -.454E+03 0.104E+03 -.136E+03   0.479E+03 -.111E+03 0.146E+03   -.243E+02 0.686E+01 -.989E+01
   0.266E+03 -.209E+03 -.152E+02   -.265E+03 0.239E+03 0.283E+02   -.158E+01 -.300E+02 -.132E+02
   0.181E+03 -.497E+03 0.639E+02   -.192E+03 0.516E+03 -.640E+02   0.106E+02 -.190E+02 0.112E+00
   -.323E+03 -.771E+02 -.855E+02   0.356E+03 0.844E+02 0.102E+03   -.332E+02 -.721E+01 -.171E+02
   -.404E+03 0.486E+02 -.199E+03   0.433E+03 -.347E+02 0.209E+03   -.292E+02 -.139E+02 -.101E+02
   0.173E+03 0.401E+03 0.210E+03   -.201E+03 -.419E+03 -.221E+03   0.285E+02 0.182E+02 0.110E+02
   0.206E+03 0.317E+03 0.107E+03   -.239E+03 -.330E+03 -.110E+03   0.324E+02 0.121E+02 0.308E+01
   0.736E+02 0.304E+03 0.100E+03   -.986E+02 -.326E+03 -.106E+03   0.252E+02 0.219E+02 0.505E+01
   -.609E+02 -.807E+02 -.367E+03   0.389E+02 0.833E+02 0.393E+03   0.220E+02 -.252E+01 -.267E+02
   -.116E+02 -.178E+03 -.420E+03   0.224E+02 0.182E+03 0.446E+03   -.107E+02 -.417E+01 -.264E+02
   0.223E+03 0.770E+02 -.343E+03   -.221E+03 -.998E+02 0.370E+03   -.179E+01 0.229E+02 -.275E+02
   0.179E+03 0.288E+03 0.280E+03   -.166E+03 -.308E+03 -.297E+03   -.127E+02 0.198E+02 0.171E+02
   -.167E+03 -.145E+03 0.317E+03   0.187E+03 0.133E+03 -.344E+03   -.206E+02 0.120E+02 0.268E+02
   0.202E+03 0.727E+02 -.328E+03   -.201E+03 -.964E+02 0.356E+03   -.600E+00 0.238E+02 -.286E+02
   0.159E+02 0.146E+03 0.322E+03   0.561E+01 -.156E+03 -.345E+03   -.217E+02 0.102E+02 0.227E+02
   0.444E+02 -.329E+02 -.380E+03   -.413E+02 0.113E+02 0.405E+03   -.311E+01 0.217E+02 -.253E+02
   -.129E+03 -.866E+01 0.283E+03   0.123E+03 0.322E+02 -.304E+03   0.558E+01 -.238E+02 0.210E+02
   -.130E+03 -.130E+03 0.338E+03   0.150E+03 0.116E+03 -.366E+03   -.201E+02 0.144E+02 0.280E+02
   -.130E+03 -.717E+02 -.482E+03   0.139E+03 0.699E+02 0.507E+03   -.914E+01 0.178E+01 -.247E+02
   0.184E+03 0.231E+03 0.273E+03   -.173E+03 -.250E+03 -.291E+03   -.111E+02 0.182E+02 0.183E+02
   0.150E+03 0.605E+02 0.498E+03   -.154E+03 -.695E+02 -.524E+03   0.442E+01 0.899E+01 0.259E+02
   -.276E+03 0.502E+02 -.265E+03   0.282E+03 -.711E+02 0.287E+03   -.607E+01 0.209E+02 -.226E+02
   0.126E+03 0.703E+02 0.488E+03   -.131E+03 -.769E+02 -.514E+03   0.600E+01 0.675E+01 0.259E+02
   0.372E+02 -.124E+03 0.377E+03   -.518E+02 0.110E+03 -.405E+03   0.147E+02 0.145E+02 0.279E+02
   -.978E+02 0.126E+03 -.263E+03   0.118E+03 -.112E+03 0.279E+03   -.204E+02 -.146E+02 -.155E+02
   -.312E+03 -.264E+02 -.318E+03   0.322E+03 0.761E+01 0.341E+03   -.103E+02 0.188E+02 -.230E+02
   0.141E+02 -.561E+02 0.678E+02   -.895E+01 0.473E+02 -.443E+02   -.514E+01 0.885E+01 -.237E+02
   0.521E+02 -.254E+02 0.322E+02   -.464E+02 0.165E+02 -.355E+02   -.571E+01 0.900E+01 0.308E+01
   0.206E+03 0.246E+03 0.432E+02   -.220E+03 -.256E+03 -.170E+02   0.140E+02 0.101E+02 -.263E+02
   -.270E+03 -.618E+02 -.211E+02   0.280E+03 0.684E+02 -.623E+01   -.928E+01 -.663E+01 0.275E+02
   0.192E+03 0.186E+03 0.718E+02   -.201E+03 -.190E+03 -.468E+02   0.942E+01 0.457E+01 -.252E+02
   -.436E+02 0.196E+03 0.798E+02   0.368E+02 -.207E+03 -.553E+02   0.683E+01 0.112E+02 -.247E+02
   -.246E+03 -.423E+02 0.482E+02   0.268E+03 0.436E+02 -.282E+02   -.223E+02 -.132E+01 -.200E+02
   -.244E+03 -.623E+02 -.467E+02   0.252E+03 0.668E+02 0.178E+02   -.767E+01 -.449E+01 0.288E+02
   -.776E+01 -.190E+02 0.534E+00   0.127E+02 0.934E+01 0.487E-01   -.497E+01 0.974E+01 -.673E+00
   0.162E+03 0.601E+02 -.516E+02   -.155E+03 -.609E+02 0.250E+02   -.729E+01 0.823E+00 0.267E+02
   -.204E+03 0.300E+03 -.115E+02   0.218E+03 -.313E+03 0.124E+02   -.146E+02 0.131E+02 -.857E+00
   0.168E+03 0.672E+02 -.470E+02   -.164E+03 -.692E+02 0.218E+02   -.482E+01 0.203E+01 0.251E+02
   0.373E+02 -.101E+03 -.560E+02   -.352E+02 0.102E+03 0.314E+02   -.219E+01 -.116E+01 0.247E+02
   -.135E+03 0.265E+03 -.544E+02   0.141E+03 -.287E+03 0.333E+02   -.647E+01 0.223E+02 0.212E+02
   -.223E+03 0.274E+03 -.175E+02   0.235E+03 -.290E+03 0.170E+02   -.118E+02 0.165E+02 0.524E+00
   -.119E+03 -.133E+03 0.868E+02   0.118E+03 0.128E+03 -.606E+02   0.119E+01 0.528E+01 -.263E+02
   -.728E+02 -.142E+03 -.981E+02   0.734E+02 0.149E+03 0.765E+02   -.562E+00 -.722E+01 0.219E+02
   -.125E+03 -.126E+03 0.564E+02   0.124E+03 0.124E+03 -.280E+02   0.847E+00 0.264E+01 -.286E+02
 -----------------------------------------------------------------------------------------------
   -.161E+01 0.233E+02 0.156E+01   -.625E-12 0.739E-12 0.551E-12   0.169E+01 -.236E+02 -.195E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19385      9.43235     13.21960        -0.016394     -0.033934      0.036063
     -1.49465     10.51738     10.47635         0.019118      0.017596      0.061784
      5.39234      6.66767      6.05378        -0.106108     -0.023829      0.182999
      1.79157      5.44164     10.34136        -0.141854      0.040014     -0.014034
      8.57392      1.54018      6.11758         0.020724      0.124221     -0.081479
     -1.42257     10.73976      7.30966        -0.061536     -0.083699      0.116831
      5.38531      6.62780      2.87547         0.017499     -0.094837     -0.033623
      1.54999      5.47764      7.23216         0.036308      0.150374      0.012905
      8.53301      1.39296      3.00985        -0.084614      0.095757      0.040224
     -1.43223      2.69294      1.58300         0.109648     -0.100396      0.071165
     -1.38499      5.42686     10.48710         0.057523      0.058692     -0.171681
      3.01060      8.22003      7.15694         0.092773     -0.014362     -0.078418
      5.42712      1.56146      6.23707        -0.039695     -0.016869     -0.007259
     10.89667      0.19951     11.78946        -0.018409      0.007067     -0.058160
     10.02364      4.15547      2.78845         0.120494      0.070802     -0.062385
     -2.91088      8.11481      7.14966         0.037510      0.137920      0.046282
      4.07346      3.92807      2.79904        -0.024413     -0.042247      0.050835
      5.29422      9.40066      1.66251        -0.086141     -0.110433     -0.060469
     -3.66640     11.90806      1.53075        -0.023841      0.014046     -0.038565
      1.49784     10.81275     10.63893        -0.029297     -0.035607      0.008563
      8.52815      9.29409     11.83735        -0.077465      0.047941      0.012345
      1.74784      2.77469     11.75715        -0.054593      0.039651     -0.076497
      8.42584      6.71635      6.23770         0.069112     -0.026174      0.117080
     -1.49518      5.34937      7.29938        -0.134310     -0.262853      0.028764
      8.45406      9.31387      1.63259         0.152387      0.019398      0.050515
     -3.75089     12.00551     11.71974        -0.106270      0.077926      0.017431
      5.48884      1.21542      3.02044         0.019585     -0.061393     -0.050738
      5.44548      9.44274     11.75890         0.209019     -0.050932      0.069542
      3.17461      8.15582     10.39229         0.118462     -0.038519     -0.104166
     10.12582      4.11847      6.04729        -0.001898      0.134469      0.224410
     -1.26503      2.65195     11.69132         0.058425     -0.024142     -0.085716
      1.57902     10.89039      7.38394        -0.006676     -0.104279      0.102061
     -3.00329      7.96581     10.40790        -0.043958     -0.001790     -0.088269
      1.59994      2.55196      1.66619         0.029864     -0.051743     -0.206895
     10.86429      0.12990      1.71384        -0.089961     -0.006799      0.070311
      8.38078      6.71486      2.96528        -0.034419      0.047742      0.162960
      3.82585      4.10835      6.02976         0.191576     -0.032292      0.039992
     11.66430      1.26594      2.32154        -0.000557      0.001982      0.003469
     -2.23088      9.16275     11.05699        -0.018514     -0.024123      0.040719
      0.27307      5.84451     10.63386         0.069044     -0.020531     -0.001739
     -1.91883      6.66224      6.72126        -0.001928      0.094342     -0.094413
      1.82518      6.98508      6.83125        -0.017567     -0.071330     -0.016203
      7.10018      1.99797      6.46105         0.057753     -0.013067      0.023808
      4.94365     10.77749     11.28372        -0.015366     -0.002723     -0.043479
      7.02812      9.67642      1.97789         0.023201      0.012982      0.042102
     -4.80733     10.90742     11.55277         0.067136      0.055334     -0.000839
      8.85722      2.87884      2.58532        -0.012696     -0.025560     -0.033695
      4.55437      5.32091      6.63385         0.017592      0.026137      0.000418
      5.06289      2.53418      2.38090         0.023264     -0.096795     -0.019031
      2.26828      9.19288     11.03526        -0.080563      0.081608      0.063868
      0.16997     10.82522      6.76605         0.027638      0.013639     -0.020307
      9.25965      5.16812      6.68554         0.032600     -0.044473     -0.007253
      0.14444      2.57213     11.08587        -0.100894      0.013444      0.021530
      2.17325      1.16419      2.00511        -0.045433      0.101114      0.035063
      6.98608      6.66662      2.33237        -0.059956      0.021992     -0.005245
     11.53059      4.06515      2.05725        -0.110010      0.067861      0.044509
     -2.55593     11.73281     10.77735        -0.048340      0.018484     -0.000063
     -1.87965      4.01222     11.34368        -0.014139     -0.138990      0.074267
     -2.27813      4.16978      6.56304         0.050485      0.062831     -0.000240
      4.49892      7.93650      6.38035        -0.040181      0.018314      0.056773
      4.88771      0.17419      7.07416         0.007270     -0.014518      0.014404
      4.61794      8.28447     11.03385         0.007738     -0.010904     -0.021185
      4.75214      8.02081      2.48380        -0.018475      0.061535     -0.028968
      4.73851      0.03457      2.40735         0.126296      0.100488      0.067340
     -4.50025      7.96467      6.65010        -0.044457     -0.038513     -0.025701
      2.40300      4.22511     11.14176         0.009658      0.010109      0.007297
      2.44503      3.63875      2.31215        -0.038998      0.002527     -0.012586
      9.33303      0.08014     11.20538         0.018052      0.035987      0.025114
      8.96485      8.14331      2.57340        -0.014362      0.105481     -0.027768
      9.08610      0.27922      7.04077         0.029135     -0.016974     -0.005080
      2.31458      4.33484      6.32136        -0.066483      0.000570     -0.028555
     -4.47145      8.13595     10.79005         0.082312     -0.049112     -0.035849
      9.37585      0.26523      2.17886         0.141796     -0.082680     -0.102093
      0.19457      2.64448      2.22128         0.005491      0.002934      0.012081
     -0.12251     10.72062     11.21137         0.046363     -0.002738      0.036968
     -2.45552      6.69527     11.02316        -0.032319      0.034895      0.029090
     -0.02555      5.04011      6.95824         0.064905      0.010455     -0.039657
      2.44182      9.82902      6.74057        -0.027281      0.049529     -0.025521
      4.31510      2.84900      6.71052        -0.046360      0.040241     -0.004898
      6.87263      9.18250     11.31403        -0.112534      0.044961      0.025362
      4.45711     10.80437      2.22713        -0.024806      0.059799      0.028922
      2.62033      1.33652     11.29757         0.065472     -0.164643     -0.020971
      9.26164      5.68979      2.32358         0.093656     -0.096588     -0.033008
      6.80352      6.62782      6.76278         0.005643     -0.021200      0.022098
      6.98395      0.96980      2.68714        -0.105351      0.008465     -0.045810
     -2.08576      9.50873      6.57950        -0.016593     -0.022984      0.002461
      2.75418      6.74524     10.77894        -0.049066     -0.058575      0.033365
      4.71799      5.36940      2.17791         0.060729      0.059428      0.015820
     11.76208      1.57814     11.16938         0.047567      0.076582      0.043444
     -4.45993     10.39518      1.85919        -0.099765     -0.107728     -0.001085
      9.68565      2.71048      6.50272        -0.037546     -0.108139      0.007610
     -1.17102      2.47547     13.19654        -0.014053      0.002826     -0.077596
     -1.33208     10.42007      8.90115         0.006593      0.014094     -0.182107
     -1.75458      5.16566      8.76727         0.030173      0.013182      0.029717
      3.30674      8.31422      8.90752        -0.022754      0.022645      0.059050
      5.27689      1.24553      4.51585         0.037413      0.024281     -0.066778
      5.29140      9.22428     13.24631         0.019121      0.060980     -0.046460
     -3.22499     12.01253     13.14909        -0.042140      0.032404     -0.005510
     10.24129      4.22574      4.56567        -0.034747     -0.001910     -0.126238
      5.50525      6.42213      4.46579         0.028960     -0.001899     -0.084546
     -2.80159      7.99669      8.91910         0.002250      0.006936      0.033825
      1.97944      5.19394      8.74671        -0.011109      0.007131      0.025531
      4.01369      4.01172      4.54483         0.022169      0.006295     -0.089894
     10.90823      0.16216      0.20583        -0.014647     -0.016773      0.018965
      8.57749      8.81414      0.20104        -0.021064      0.010375      0.055643
      8.80460      1.11954      4.58357        -0.037626      0.028361      0.013304
      1.51988     10.74277      8.87748         0.005900     -0.019636     -0.079370
      1.62409      2.74504      0.15309        -0.013157     -0.076628      0.242316
      8.36877      6.64485      4.45785         0.000286     -0.040311     -0.101222
 -----------------------------------------------------------------------------------
    total drift:                                0.079693     -0.239479     -0.383993


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.12082867 eV

  energy  without entropy=    -1006.12082867  energy(sigma->0) =    -1006.12082867
 
 d Force =-0.2142805E-02[-0.257E-01, 0.214E-01]  d Energy =-0.3709266E-02 0.157E-02
 d Force = 0.1184127E+02[ 0.116E+02, 0.121E+02]  d Ewald  = 0.1447847E+02-0.264E+01


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


    POTLOK:  cpu time      2.2516: real time      2.2574


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


 stress matrix after NEB project (eV)
     -0.32823     -0.57535     -0.10956
     -0.57537      0.10399      0.28128
     -0.10876      0.27988     -1.25443
  FORCES: max atom, RMS     0.296577    0.115899
  FORCE total and by dimension    1.210018    0.262853
  Stress total and by dimension    1.592327    1.254432
 Steepest descent step on ions:
 trial-energy change:    0.003709  1 .order    0.001730   -0.021796    0.025256
  (g-gl).g = 0.218E-01      g.g   = 0.218E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.214E-01   g(Stress)= 0.370E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.40253  (harmonic =   0.46323) maximal distance =0.00252283
 next E    = -1006.128796   (d E  =  -0.00426)


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


    WAVPRE:  cpu time      0.0184: real time      0.0186
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43017.09 KBytes
  max/ min on nodes  :       1529.30        927.52

    ORTHCH:  cpu time      0.1650: real time      0.1654
    POTLOK:  cpu time      2.3150: real time      2.3212
    EDDIAG:  cpu time      0.4744: real time      0.4755
     LOOP+:  cpu time   1325.1133: real time   1328.6911


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




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


    TRIAL :  cpu time      2.5258: real time      2.5326
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5329: real time      2.5397

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) : 0.1568052E-01  (-0.3063626E+00)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2020950 magnetization      -0.0063821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61770.04984694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02606292
  PAW double counting   =     84671.46441433   -92105.24699098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.81537059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10514808 eV

  energy without entropy =    -1006.10514808  energy(sigma->0) =    -1006.10514808


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




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


    TRIAL :  cpu time      3.0181: real time      3.0264
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0196: real time      3.0280

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.2614818E-01  (-0.2614818E-01)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2020950 magnetization      -0.0063821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61770.04984694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02606292
  PAW double counting   =     84671.46441433   -92105.24699098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.84151878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13129626 eV

  energy without entropy =    -1006.13129626  energy(sigma->0) =    -1006.13129626


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




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


    TRIAL :  cpu time      3.3806: real time      3.3894
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3818: real time      3.3908

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1379158E-02  (-0.1379159E-02)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2020950 magnetization      -0.0063821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61770.04984694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02606292
  PAW double counting   =     84671.46441433   -92105.24699098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.84289794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13267542 eV

  energy without entropy =    -1006.13267542  energy(sigma->0) =    -1006.13267542


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




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


    TRIAL :  cpu time      3.1433: real time      3.1517
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1444: real time      3.1529

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1334503E-03  (-0.1334501E-03)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      164.2020950 magnetization      -0.0063821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61770.04984694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02606292
  PAW double counting   =     84671.46441433   -92105.24699098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.84303139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13280887 eV

  energy without entropy =    -1006.13280887  energy(sigma->0) =    -1006.13280887


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




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


    TRIAL :  cpu time      3.1869: real time      3.1959
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      3.3395: real time      3.3491

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.2352285E-04  (-0.2352270E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1870358 magnetization      -0.0064101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61770.04984694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02606292
  PAW double counting   =     84671.46441433   -92105.24699098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.84305491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13283240 eV

  energy without entropy =    -1006.13283240  energy(sigma->0) =    -1006.13283240


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




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


    POTLOK:  cpu time      0.4659: real time      0.4670
    SETDIJ:  cpu time      1.7668: real time      1.7713
    TRIAL :  cpu time      1.7972: real time      1.8034
    CORREC:  cpu time      3.1311: real time      3.1395
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2989: real time      7.3200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6114369E-02  (-0.2456505E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1837835 magnetization      -0.0064847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61779.35500308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58338286
  PAW double counting   =     84672.76220411   -92105.57990457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.05398052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12671803 eV

  energy without entropy =    -1006.12671803  energy(sigma->0) =    -1006.12671803


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




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


    POTLOK:  cpu time      0.4201: real time      0.4211
    SETDIJ:  cpu time      1.8584: real time      1.8632
    TRIAL :  cpu time      1.7355: real time      1.7405
    CORREC:  cpu time      3.1589: real time      3.1674
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2480946E-03  (-0.5136565E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1856716 magnetization      -0.0064429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61778.36705286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53686551
  PAW double counting   =     84672.48014391   -92105.00086435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.29264151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12696612 eV

  energy without entropy =    -1006.12696612  energy(sigma->0) =    -1006.12696612


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




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


    POTLOK:  cpu time      0.4197: real time      0.4209
    SETDIJ:  cpu time      1.8723: real time      1.8772
    TRIAL :  cpu time      1.7019: real time      1.7065
    CORREC:  cpu time      3.1526: real time      3.1611
    CHARGE:  cpu time      0.1466: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.2944: real time      7.3143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7749373E-03  (-0.1030301E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1865663 magnetization      -0.0064043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61777.22850233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45603916
  PAW double counting   =     84675.10163371   -92107.94580086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.02769393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12774106 eV

  energy without entropy =    -1006.12774106  energy(sigma->0) =    -1006.12774106


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




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


    POTLOK:  cpu time      0.4900: real time      0.4912
    SETDIJ:  cpu time      1.8597: real time      1.8645
    TRIAL :  cpu time      1.7092: real time      1.7140
    CORREC:  cpu time      3.1626: real time      3.1710
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.3708: real time      7.3907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1116671E-03  (-0.2816329E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1812474 magnetization      -0.0064074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61777.49697413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46234693
  PAW double counting   =     84675.84476192   -92108.86996408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.58460654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12785273 eV

  energy without entropy =    -1006.12785273  energy(sigma->0) =    -1006.12785273


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




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


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      1.8569: real time      1.8676
    TRIAL :  cpu time      1.8929: real time      1.8977
    CORREC:  cpu time      3.2520: real time      3.2607
    CHARGE:  cpu time      0.1763: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      7.6185: real time      7.6442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4248108E-03  (-0.1275471E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1790801 magnetization      -0.0064301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.84530894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41509652
  PAW double counting   =     84677.30883304   -92110.27223409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.25124725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12827754 eV

  energy without entropy =    -1006.12827754  energy(sigma->0) =    -1006.12827754


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




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


    POTLOK:  cpu time      0.4224: real time      0.4234
    SETDIJ:  cpu time      1.8550: real time      1.8594
    TRIAL :  cpu time      1.6941: real time      1.6983
    CORREC:  cpu time      2.7434: real time      2.7499
    CHARGE:  cpu time      0.1715: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      6.8875: real time      6.9044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867235E-04  ( 0.4087153E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1798447 magnetization      -0.0064009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.14362367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38441529
  PAW double counting   =     84676.74936430   -92109.47335361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.16176170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12837621 eV

  energy without entropy =    -1006.12837621  energy(sigma->0) =    -1006.12837621


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




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


    POTLOK:  cpu time      0.4207: real time      0.4217
    SETDIJ:  cpu time      1.8591: real time      1.8635
    TRIAL :  cpu time      1.6977: real time      1.7020
    CORREC:  cpu time      3.1555: real time      3.1632
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.2834: real time      7.3011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9706714E-04  (-0.9793248E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1822494 magnetization      -0.0063598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.02870366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37639791
  PAW double counting   =     84676.87377519   -92109.65016102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.21636487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12847328 eV

  energy without entropy =    -1006.12847328  energy(sigma->0) =    -1006.12847328


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




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


    POTLOK:  cpu time      0.4998: real time      0.5010
    SETDIJ:  cpu time      1.8695: real time      1.8739
    TRIAL :  cpu time      1.6895: real time      1.6937
    CORREC:  cpu time      2.6842: real time      2.6905
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      6.8872: real time      6.9042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9584294E-04  ( 0.1447484E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1822207 magnetization      -0.0063629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.40777055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38916920
  PAW double counting   =     84677.43630574   -92110.44800841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.61484826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12856912 eV

  energy without entropy =    -1006.12856912  energy(sigma->0) =    -1006.12856912


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




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


    POTLOK:  cpu time      0.4915: real time      0.4927
    SETDIJ:  cpu time      1.8661: real time      1.8706
    TRIAL :  cpu time      1.8898: real time      1.8946
    CORREC:  cpu time      2.6748: real time      2.6811
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.0753: real time      7.0927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652460E-04  ( 0.1517592E-02)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817673 magnetization      -0.0063710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.33581005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38477302
  PAW double counting   =     84677.45103399   -92110.46213365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.68306214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12861564 eV

  energy without entropy =    -1006.12861564  energy(sigma->0) =    -1006.12861564


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




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


    POTLOK:  cpu time      0.4179: real time      0.4189
    SETDIJ:  cpu time      1.8572: real time      1.8615
    TRIAL :  cpu time      1.7451: real time      1.7501
    CORREC:  cpu time      2.6644: real time      2.6707
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      6.8466: real time      6.8637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3881243E-04  ( 0.6492156E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817120 magnetization      -0.0063709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.20447317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37861082
  PAW double counting   =     84677.36364401   -92110.33231323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.85070606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12865446 eV

  energy without entropy =    -1006.12865446  energy(sigma->0) =    -1006.12865446


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




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


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.8553: real time      1.8597
    TRIAL :  cpu time      1.6846: real time      1.6888
    CORREC:  cpu time      2.6485: real time      2.6547
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.7783: real time      6.7949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3084668E-04  ( 0.6219129E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817139 magnetization      -0.0063693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.15141929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37550940
  PAW double counting   =     84677.36611193   -92110.33100178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.90446874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12868530 eV

  energy without entropy =    -1006.12868530  energy(sigma->0) =    -1006.12868530


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




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


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8662: real time      1.8706
    TRIAL :  cpu time      1.7562: real time      1.7607
    CORREC:  cpu time      2.6558: real time      2.6621
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.8407: real time      6.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2972924E-04  ( 0.6116964E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817296 magnetization      -0.0063678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.11107146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37291935
  PAW double counting   =     84677.38201135   -92110.34882010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.94033735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12871503 eV

  energy without entropy =    -1006.12871503  energy(sigma->0) =    -1006.12871503


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




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


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.9197: real time      1.9243
    TRIAL :  cpu time      1.8927: real time      1.8974
    CORREC:  cpu time      2.7658: real time      2.7726
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.1479: real time      7.1657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2898787E-04  ( 0.5901850E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817480 magnetization      -0.0063663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.07470619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37050380
  PAW double counting   =     84677.40120620   -92110.37134939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.97098162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12874402 eV

  energy without entropy =    -1006.12874402  energy(sigma->0) =    -1006.12874402


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4442
    SETDIJ:  cpu time      1.8642: real time      1.8686
    TRIAL :  cpu time      1.6854: real time      1.6897
    CORREC:  cpu time      2.6584: real time      2.6647
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7898: real time      6.8061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2832110E-04  ( 0.5432929E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817669 magnetization      -0.0063646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.03995079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36817174
  PAW double counting   =     84677.42088514   -92110.39458930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.99987229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12877234 eV

  energy without entropy =    -1006.12877234  energy(sigma->0) =    -1006.12877234


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4194
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.9097: real time      1.9145
    CORREC:  cpu time      2.7105: real time      2.7169
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.0326: real time      7.0497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2777025E-04  ( 0.4827128E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1817867 magnetization      -0.0063628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61776.00614337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36589843
  PAW double counting   =     84677.44021454   -92110.41737556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.02797733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12880011 eV

  energy without entropy =    -1006.12880011  energy(sigma->0) =    -1006.12880011


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.8561: real time      1.8605
    TRIAL :  cpu time      1.7699: real time      1.7744
    CORREC:  cpu time      2.7240: real time      2.7304
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      6.9112: real time      6.9278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2731445E-04  ( 0.4491475E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1818082 magnetization      -0.0063608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.97319967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36368122
  PAW double counting   =     84677.45904052   -92110.43951590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.05541678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12882743 eV

  energy without entropy =    -1006.12882743  energy(sigma->0) =    -1006.12882743


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8678: real time      1.8722
    TRIAL :  cpu time      1.7079: real time      1.7122
    CORREC:  cpu time      2.7800: real time      2.7865
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      6.9247: real time      6.9414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2671684E-04  ( 0.4346307E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1818320 magnetization      -0.0063587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.94114553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36152142
  PAW double counting   =     84677.47735426   -92110.46101753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.08214993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12885414 eV

  energy without entropy =    -1006.12885414  energy(sigma->0) =    -1006.12885414


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4938: real time      0.4949
    SETDIJ:  cpu time      1.8872: real time      1.8916
    TRIAL :  cpu time      1.7483: real time      1.7527
    CORREC:  cpu time      2.6642: real time      2.6705
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      6.9350: real time      6.9520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2599604E-04  ( 0.4213081E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1818604 magnetization      -0.0063565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.91001242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35942025
  PAW double counting   =     84677.49517440   -92110.48191867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.10812688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12888014 eV

  energy without entropy =    -1006.12888014  energy(sigma->0) =    -1006.12888014


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4178
    SETDIJ:  cpu time      1.8588: real time      1.8632
    TRIAL :  cpu time      1.7653: real time      1.7697
    CORREC:  cpu time      2.6622: real time      2.6685
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      6.8422: real time      6.8592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2527858E-04  ( 0.4042407E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1818940 magnetization      -0.0063542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.87978025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35737568
  PAW double counting   =     84677.51248795   -92110.50227667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.13329532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12890542 eV

  energy without entropy =    -1006.12890542  energy(sigma->0) =    -1006.12890542


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4176: real time      0.4186
    SETDIJ:  cpu time      1.8882: real time      1.8927
    TRIAL :  cpu time      1.7351: real time      1.7395
    CORREC:  cpu time      2.7150: real time      2.7214
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      6.9095: real time      6.9265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2460236E-04  ( 0.3899603E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1819330 magnetization      -0.0063518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.85045100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35538724
  PAW double counting   =     84677.52929216   -92110.52211283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.15762877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12893002 eV

  energy without entropy =    -1006.12893002  energy(sigma->0) =    -1006.12893002


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4988: real time      0.5000
    SETDIJ:  cpu time      1.8427: real time      1.8470
    TRIAL :  cpu time      1.7758: real time      1.7803
    CORREC:  cpu time      2.7317: real time      2.7381
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      6.9995: real time      7.0167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2392130E-04  ( 0.3727414E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1819775 magnetization      -0.0063493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.82203948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35345540
  PAW double counting   =     84677.54561305   -92110.54145753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.18110857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12895394 eV

  energy without entropy =    -1006.12895394  energy(sigma->0) =    -1006.12895394


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4899: real time      0.4911
    SETDIJ:  cpu time      1.8517: real time      1.8561
    TRIAL :  cpu time      1.8566: real time      1.8612
    CORREC:  cpu time      2.7522: real time      2.7587
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.0911: real time      7.1086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2322340E-04  ( 0.3549124E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1820274 magnetization      -0.0063465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.79456616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35158284
  PAW double counting   =     84677.56129383   -92110.56015929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.20371156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12897716 eV

  energy without entropy =    -1006.12897716  energy(sigma->0) =    -1006.12897716


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4191
    SETDIJ:  cpu time      1.8525: real time      1.8569
    TRIAL :  cpu time      1.7009: real time      1.7051
    CORREC:  cpu time      2.7466: real time      2.7531
    CHARGE:  cpu time      0.1768: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      6.8959: real time      6.9127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2255051E-04  ( 0.3451170E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1820828 magnetization      -0.0063437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.76802946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34976934
  PAW double counting   =     84677.57636289   -92110.57824826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.22543739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12899972 eV

  energy without entropy =    -1006.12899972  energy(sigma->0) =    -1006.12899972


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4961: real time      0.4973
    SETDIJ:  cpu time      1.8468: real time      1.8512
    TRIAL :  cpu time      1.6840: real time      1.6883
    CORREC:  cpu time      2.6350: real time      2.6412
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.8005: real time      6.8172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180449E-04  ( 0.3444582E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1821436 magnetization      -0.0063408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.74243558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34801549
  PAW double counting   =     84677.59091472   -92110.59582216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.24627717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12902152 eV

  energy without entropy =    -1006.12902152  energy(sigma->0) =    -1006.12902152


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.8518: real time      1.8561
    TRIAL :  cpu time      1.8166: real time      1.8212
    CORREC:  cpu time      2.6170: real time      2.6232
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.8627: real time      6.8794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2097990E-04  ( 0.3484910E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1822095 magnetization      -0.0063377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.71779267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34632118
  PAW double counting   =     84677.60479998   -92110.61273509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.26621908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12904250 eV

  energy without entropy =    -1006.12904250  energy(sigma->0) =    -1006.12904250


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4214
    SETDIJ:  cpu time      1.8592: real time      1.8636
    TRIAL :  cpu time      1.7701: real time      1.7749
    CORREC:  cpu time      2.7076: real time      2.7148
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      6.9004: real time      6.9187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2013808E-04  ( 0.3528039E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1822804 magnetization      -0.0063345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.69409315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34468615
  PAW double counting   =     84677.61793886   -92110.62890696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.28527071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12906264 eV

  energy without entropy =    -1006.12906264  energy(sigma->0) =    -1006.12906264


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4430
    SETDIJ:  cpu time      1.8588: real time      1.8637
    TRIAL :  cpu time      1.6892: real time      1.6942
    CORREC:  cpu time      2.6806: real time      2.6874
    CHARGE:  cpu time      0.1371: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.8086: real time      6.8272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929123E-04  ( 0.3881538E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1823560 magnetization      -0.0063314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.67133260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34311023
  PAW double counting   =     84677.63028902   -92110.64430203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.30342973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12908193 eV

  energy without entropy =    -1006.12908193  energy(sigma->0) =    -1006.12908193


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4183
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.8076: real time      1.8127
    CORREC:  cpu time      2.7096: real time      2.7164
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.9337: real time      6.9519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830136E-04  ( 0.4832952E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1824363 magnetization      -0.0063282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.64949587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34159228
  PAW double counting   =     84677.64178220   -92110.65884533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.32071669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12910023 eV

  energy without entropy =    -1006.12910023  energy(sigma->0) =    -1006.12910023


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4179
    SETDIJ:  cpu time      1.8759: real time      1.8808
    TRIAL :  cpu time      1.7521: real time      1.7571
    CORREC:  cpu time      2.7256: real time      2.7325
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.9083: real time      6.9269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1721609E-04  ( 0.4441013E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1825207 magnetization      -0.0063251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.62857662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34013129
  PAW double counting   =     84677.65245276   -92110.67258402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.33712402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12911745 eV

  energy without entropy =    -1006.12911745  energy(sigma->0) =    -1006.12911745


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4193
    SETDIJ:  cpu time      1.8570: real time      1.8619
    TRIAL :  cpu time      1.7677: real time      1.7725
    CORREC:  cpu time      2.7857: real time      2.7931
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      6.9715: real time      6.9903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660247E-04  ( 0.3730068E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1826092 magnetization      -0.0063221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.60854670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33872498
  PAW double counting   =     84677.66232594   -92110.68553017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.35269128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12913405 eV

  energy without entropy =    -1006.12913405  energy(sigma->0) =    -1006.12913405


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4897: real time      0.4912
    SETDIJ:  cpu time      1.8418: real time      1.8466
    TRIAL :  cpu time      1.7366: real time      1.7413
    CORREC:  cpu time      2.6368: real time      2.6437
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      6.8454: real time      6.8640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612071E-04  ( 0.3461262E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1827013 magnetization      -0.0063191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.58938453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33737202
  PAW double counting   =     84677.67145162   -92110.69774996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.36742249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12915017 eV

  energy without entropy =    -1006.12915017  energy(sigma->0) =    -1006.12915017


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4199
    SETDIJ:  cpu time      1.8600: real time      1.8648
    TRIAL :  cpu time      1.7304: real time      1.7351
    CORREC:  cpu time      2.6735: real time      2.6805
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      6.8313: real time      6.8499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1550735E-04  ( 0.3791271E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1827966 magnetization      -0.0063162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.57107064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33607162
  PAW double counting   =     84677.67980500   -92110.70920916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.38134567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12916568 eV

  energy without entropy =    -1006.12916568  energy(sigma->0) =    -1006.12916568


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4209
    SETDIJ:  cpu time      1.8349: real time      1.8395
    TRIAL :  cpu time      1.6875: real time      1.6925
    CORREC:  cpu time     12.7782: real time     12.8168
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time     16.8800: real time     16.9298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475742E-04  (-0.1205116E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1834346 magnetization      -0.0062981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.55360184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33482417
  PAW double counting   =     84677.68728814   -92110.71981657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.39445751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12918043 eV

  energy without entropy =    -1006.12918043  energy(sigma->0) =    -1006.12918043


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4822: real time      0.4848
    SETDIJ:  cpu time      1.8463: real time      1.8568
    TRIAL :  cpu time      1.7212: real time      1.7255
    CORREC:  cpu time      3.1047: real time      3.1123
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2938: real time      7.3193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3094743E-04  (-0.5582195E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1834660 magnetization      -0.0062977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.44537868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32703982
  PAW double counting   =     84677.73377240   -92110.78673620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.47449190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12921138 eV

  energy without entropy =    -1006.12921138  energy(sigma->0) =    -1006.12921138


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4215
    SETDIJ:  cpu time      1.8626: real time      1.8670
    TRIAL :  cpu time      1.8701: real time      1.8748
    CORREC:  cpu time      2.6838: real time      2.6902
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.9759: real time      6.9930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5592486E-04  ( 0.1101831E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1836511 magnetization      -0.0062946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.44223685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32681131
  PAW double counting   =     84677.73432710   -92110.78818228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.47656977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12926731 eV

  energy without entropy =    -1006.12926731  energy(sigma->0) =    -1006.12926731


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4193
    SETDIJ:  cpu time      1.8817: real time      1.8862
    TRIAL :  cpu time      1.6973: real time      1.7015
    CORREC:  cpu time      3.1521: real time      3.1599
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.3135: real time      7.3315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506785E-04  (-0.1895785E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1841223 magnetization      -0.0062873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.42438790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32548374
  PAW double counting   =     84677.73978649   -92110.79910079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.48764709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12928237 eV

  energy without entropy =    -1006.12928237  energy(sigma->0) =    -1006.12928237


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8496: real time      1.8540
    TRIAL :  cpu time      1.7341: real time      1.7384
    CORREC:  cpu time      3.1344: real time      3.1421
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3167: real time      7.3346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729342E-04  (-0.1052193E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1875265 magnetization      -0.0062378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.37966056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32217503
  PAW double counting   =     84677.75456867   -92110.82768549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.51528050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12929967 eV

  energy without entropy =    -1006.12929967  energy(sigma->0) =    -1006.12929967


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4769
    SETDIJ:  cpu time      1.8844: real time      1.8918
    TRIAL :  cpu time      1.7688: real time      1.7732
    CORREC:  cpu time      3.1371: real time      3.1447
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4049: real time      7.4261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9911899E-04  (-0.1585673E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1880520 magnetization      -0.0062318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.06212971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29862108
  PAW double counting   =     84677.88552961   -92111.05941873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.70858420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12939879 eV

  energy without entropy =    -1006.12939879  energy(sigma->0) =    -1006.12939879


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.8393: real time      1.8436
    TRIAL :  cpu time      1.7542: real time      1.7586
    CORREC:  cpu time      3.1693: real time      3.1770
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3216: real time      7.3398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1781348E-04  (-0.2656182E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1881436 magnetization      -0.0062329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.01599703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29523105
  PAW double counting   =     84677.89960431   -92111.08943302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.73540509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12941660 eV

  energy without entropy =    -1006.12941660  energy(sigma->0) =    -1006.12941660


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4212
    SETDIJ:  cpu time      1.8386: real time      1.8429
    TRIAL :  cpu time      1.6894: real time      1.6937
    CORREC:  cpu time      3.1270: real time      3.1346
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.2352: real time      7.2532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076355E-05  (-0.5360067E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1883419 magnetization      -0.0062385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.01171109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29499031
  PAW double counting   =     84677.89152564   -92111.08450278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.73630393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12941868 eV

  energy without entropy =    -1006.12941868  energy(sigma->0) =    -1006.12941868


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5034: real time      0.5046
    SETDIJ:  cpu time      1.8402: real time      1.8445
    TRIAL :  cpu time      1.6884: real time      1.6926
    CORREC:  cpu time      3.3398: real time      3.3479
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.5290: real time      7.5475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4477683E-05  (-0.1907408E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1889039 magnetization      -0.0062562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.00916047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29514707
  PAW double counting   =     84677.85105019   -92111.05132627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.73171685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12942315 eV

  energy without entropy =    -1006.12942315  energy(sigma->0) =    -1006.12942315


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4378
    SETDIJ:  cpu time      1.8401: real time      1.8487
    TRIAL :  cpu time      1.8505: real time      1.8552
    CORREC:  cpu time      3.1324: real time      3.1401
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3987: real time      7.4214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859489E-04  (-0.1086800E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1892534 magnetization      -0.0062664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.00607401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29607463
  PAW double counting   =     84677.71315938   -92110.93432253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.71486240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12944175 eV

  energy without entropy =    -1006.12944175  energy(sigma->0) =    -1006.12944175


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4225
    SETDIJ:  cpu time      1.8511: real time      1.8555
    TRIAL :  cpu time      1.6981: real time      1.7024
    CORREC:  cpu time      3.1510: real time      3.1587
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.2744: real time      7.2921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9434923E-05  (-0.9677656E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1896115 magnetization      -0.0062756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.00343827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29662930
  PAW double counting   =     84677.61327711   -92110.84783283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.70466967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12945118 eV

  energy without entropy =    -1006.12945118  energy(sigma->0) =    -1006.12945118


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.8842: real time      1.8887
    TRIAL :  cpu time      1.6958: real time      1.7001
    CORREC:  cpu time      3.1272: real time      3.1348
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2750: real time      7.2929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9619034E-05  (-0.2551140E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1897758 magnetization      -0.0062810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.99456872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29681663
  PAW double counting   =     84677.49401999   -92110.74204885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.70026302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12946080 eV

  energy without entropy =    -1006.12946080  energy(sigma->0) =    -1006.12946080


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5010: real time      0.5021
    SETDIJ:  cpu time      1.8303: real time      1.8346
    TRIAL :  cpu time      1.6850: real time      1.6892
    CORREC:  cpu time      3.1423: real time      3.1500
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3032: real time      7.3212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2492743E-05  (-0.2900511E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1899781 magnetization      -0.0062858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.98513157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29645312
  PAW double counting   =     84677.43554112   -92110.68997488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.70293426
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12946330 eV

  energy without entropy =    -1006.12946330  energy(sigma->0) =    -1006.12946330


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4928: real time      0.4939
    SETDIJ:  cpu time      1.8606: real time      1.8650
    TRIAL :  cpu time      1.8513: real time      1.8560
    CORREC:  cpu time      3.1567: real time      3.1644
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5000: real time      7.5216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2981105E-05  (-0.2721305E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1900739 magnetization      -0.0062817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.96552044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29547404
  PAW double counting   =     84677.35584103   -92110.61738421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.71445987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12946628 eV

  energy without entropy =    -1006.12946628  energy(sigma->0) =    -1006.12946628


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4183: real time      0.4193
    SETDIJ:  cpu time      1.8426: real time      1.8470
    TRIAL :  cpu time      1.6844: real time      1.6887
    CORREC:  cpu time      3.1442: real time      3.1519
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.2555: real time      7.2735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2149303E-05  (-0.3213330E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1900323 magnetization      -0.0062766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.95903345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29490730
  PAW double counting   =     84677.34136169   -92110.60753766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.71574948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12946843 eV

  energy without entropy =    -1006.12946843  energy(sigma->0) =    -1006.12946843


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4888
    SETDIJ:  cpu time      1.8747: real time      1.8791
    TRIAL :  cpu time      1.6869: real time      1.6912
    CORREC:  cpu time      3.1158: real time      3.1234
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.3368: real time      7.3551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2902714E-05  (-0.4628987E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1911439 magnetization      -0.0063264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.93426223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29374404
  PAW double counting   =     84677.30689612   -92110.56570988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.74672255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12947133 eV

  energy without entropy =    -1006.12947133  energy(sigma->0) =    -1006.12947133


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4950: real time      0.4962
    SETDIJ:  cpu time      1.8319: real time      1.8363
    TRIAL :  cpu time      1.6865: real time      1.6907
    CORREC:  cpu time      3.1664: real time      3.1741
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3268: real time      7.3447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6022630E-05  (-0.1449703E-04)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1902788 magnetization      -0.0062602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61775.04053806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29677664
  PAW double counting   =     84677.39851692   -92110.74396151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.55684247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12946531 eV

  energy without entropy =    -1006.12946531  energy(sigma->0) =    -1006.12946531


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4885: real time      0.4897
    SETDIJ:  cpu time      1.8641: real time      1.8705
    TRIAL :  cpu time      1.8775: real time      1.8828
    CORREC:  cpu time      3.1629: real time      3.1714
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.5309: real time      7.5531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1697315E-04  (-0.1236780E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1904740 magnetization      -0.0062710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.87350459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29021063
  PAW double counting   =     84677.20123000   -92110.46223500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80176649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12948228 eV

  energy without entropy =    -1006.12948228  energy(sigma->0) =    -1006.12948228


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4206
    SETDIJ:  cpu time      1.8414: real time      1.8462
    TRIAL :  cpu time      1.6856: real time      1.6904
    CORREC:  cpu time      2.6619: real time      2.6689
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      6.7691: real time      6.7872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154054E-05  ( 0.7591654E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1905204 magnetization      -0.0062692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.90530817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29143425
  PAW double counting   =     84677.23655803   -92110.51515650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.75359422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12948343 eV

  energy without entropy =    -1006.12948343  energy(sigma->0) =    -1006.12948343


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8527: real time      1.8576
    TRIAL :  cpu time      1.6827: real time      1.6876
    CORREC:  cpu time      2.6505: real time      2.6572
    CHARGE:  cpu time      0.1441: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      6.7864: real time      6.8046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111912E-05  ( 0.2856589E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1905548 magnetization      -0.0062617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.90408779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29134267
  PAW double counting   =     84677.23114492   -92110.51179955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.75266797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12948455 eV

  energy without entropy =    -1006.12948455  energy(sigma->0) =    -1006.12948455


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4421
    SETDIJ:  cpu time      1.8453: real time      1.8501
    TRIAL :  cpu time      1.7504: real time      1.7553
    CORREC:  cpu time      2.6939: real time      2.7007
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      6.8864: real time      6.9046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2328816E-05  ( 0.4504606E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1906741 magnetization      -0.0062580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.88889204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29065199
  PAW double counting   =     84677.20461779   -92110.48337025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.76907755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12948687 eV

  energy without entropy =    -1006.12948687  energy(sigma->0) =    -1006.12948687


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4282
    SETDIJ:  cpu time      2.0830: real time      2.0884
    TRIAL :  cpu time      1.7566: real time      1.7616
    CORREC:  cpu time      3.1841: real time      3.1927
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.5928: real time      7.6135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3129579E-05  (-0.3177721E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1907186 magnetization      -0.0062606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.87998004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29016255
  PAW double counting   =     84677.18150396   -92110.46426915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77349051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949000 eV

  energy without entropy =    -1006.12949000  energy(sigma->0) =    -1006.12949000


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4451: real time      0.4462
    SETDIJ:  cpu time      1.8467: real time      1.8515
    TRIAL :  cpu time      1.6857: real time      1.6906
    CORREC:  cpu time      3.1284: real time      3.1368
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.2580: real time      7.2779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2573652E-06  (-0.4185503E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1907888 magnetization      -0.0062625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.88387848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29029224
  PAW double counting   =     84677.18418687   -92110.47024780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.76642627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949026 eV

  energy without entropy =    -1006.12949026  energy(sigma->0) =    -1006.12949026


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      1.8498: real time      1.8546
    TRIAL :  cpu time      1.9132: real time      1.9185
    CORREC:  cpu time      2.6225: real time      2.6291
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.9776: real time      6.9962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4758913E-06  ( 0.4715819E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1907785 magnetization      -0.0062588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.88253872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29016687
  PAW double counting   =     84677.17640275   -92110.46600580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.76409901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949074 eV

  energy without entropy =    -1006.12949074  energy(sigma->0) =    -1006.12949074


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4185: real time      0.4198
    SETDIJ:  cpu time      1.8434: real time      1.8482
    TRIAL :  cpu time      1.8447: real time      1.8496
    CORREC:  cpu time      2.6971: real time      2.7042
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      6.9437: real time      6.9621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5860929E-06  ( 0.3201854E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1908200 magnetization      -0.0062573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.87339923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28977617
  PAW double counting   =     84677.16294135   -92110.44993848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77545431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949132 eV

  energy without entropy =    -1006.12949132  energy(sigma->0) =    -1006.12949132


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4243
    SETDIJ:  cpu time      1.8632: real time      1.8681
    TRIAL :  cpu time      1.7610: real time      1.7658
    CORREC:  cpu time      2.7315: real time      2.7387
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      6.9507: real time      6.9692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6860937E-06  ( 0.2911903E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1908706 magnetization      -0.0062587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.86903256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28954825
  PAW double counting   =     84677.15316365   -92110.44143496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77831957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949201 eV

  energy without entropy =    -1006.12949201  energy(sigma->0) =    -1006.12949201


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4289
    SETDIJ:  cpu time      1.8721: real time      1.8770
    TRIAL :  cpu time      1.7891: real time      1.7939
    CORREC:  cpu time      2.6432: real time      2.6502
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.8704: real time      6.8890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3420282E-06  ( 0.1204515E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1908860 magnetization      -0.0062575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.87173477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28962069
  PAW double counting   =     84677.15381793   -92110.44544133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77233805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949235 eV

  energy without entropy =    -1006.12949235  energy(sigma->0) =    -1006.12949235


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4220
    SETDIJ:  cpu time      1.8592: real time      1.8638
    TRIAL :  cpu time      1.7674: real time      1.7724
    CORREC:  cpu time      2.6893: real time      2.6963
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8747: real time      6.8932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4078902E-06  ( 0.3952663E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1909133 magnetization      -0.0062572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.86787529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28943784
  PAW double counting   =     84677.14682546   -92110.43842996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77603399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949276 eV

  energy without entropy =    -1006.12949276  energy(sigma->0) =    -1006.12949276


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4224
    SETDIJ:  cpu time      1.8480: real time      1.8528
    TRIAL :  cpu time      1.7295: real time      1.7345
    CORREC:  cpu time      3.1629: real time      3.1715
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.3218: real time      7.3419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3274763E-06  (-0.2539693E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1909415 magnetization      -0.0062564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.86635279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28934663
  PAW double counting   =     84677.14274145   -92110.43548864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77632292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949309 eV

  energy without entropy =    -1006.12949309  energy(sigma->0) =    -1006.12949309


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4249
    SETDIJ:  cpu time      1.8467: real time      1.8515
    TRIAL :  cpu time      1.7460: real time      1.7507
    CORREC:  cpu time      3.1737: real time      3.1825
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.3361: real time      7.3564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2229062E-06  (-0.3273568E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1909526 magnetization      -0.0062563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.86364670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28920001
  PAW double counting   =     84677.13679482   -92110.43047433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77795028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949331 eV

  energy without entropy =    -1006.12949331  energy(sigma->0) =    -1006.12949331


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4835: real time      0.4847
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.7318: real time      1.7367
    CORREC:  cpu time      2.6582: real time      2.6649
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.8728: real time      6.8913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3497116E-06  ( 0.1890890E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1909799 magnetization      -0.0062556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.86284916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28915459
  PAW double counting   =     84677.13499628   -92110.42910161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77827694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949366 eV

  energy without entropy =    -1006.12949366  energy(sigma->0) =    -1006.12949366


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4224
    SETDIJ:  cpu time      1.8772: real time      1.8821
    TRIAL :  cpu time      1.7386: real time      1.7434
    CORREC:  cpu time      2.7034: real time      2.7102
    CHARGE:  cpu time      0.1597: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      6.9017: real time      6.9200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3561727E-06  ( 0.3614300E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1910017 magnetization      -0.0062551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.86065827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28903087
  PAW double counting   =     84677.13002203   -92110.42511973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.77935210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949402 eV

  energy without entropy =    -1006.12949402  energy(sigma->0) =    -1006.12949402


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      1.8727: real time      1.8776
    TRIAL :  cpu time      1.6896: real time      1.6944
    CORREC:  cpu time      2.6413: real time      2.6480
    CHARGE:  cpu time      0.1753: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      6.8290: real time      6.8471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2832239E-06  ( 0.2274854E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1910246 magnetization      -0.0062546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.85872444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28892336
  PAW double counting   =     84677.12573560   -92110.42157588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78043611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949430 eV

  energy without entropy =    -1006.12949430  energy(sigma->0) =    -1006.12949430


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4962: real time      0.4976
    SETDIJ:  cpu time      1.8496: real time      1.8544
    TRIAL :  cpu time      1.7111: real time      1.7157
    CORREC:  cpu time      2.6890: real time      2.6961
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      6.8896: real time      6.9079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3085152E-06  ( 0.8387273E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1910462 magnetization      -0.0062540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.85702006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28882535
  PAW double counting   =     84677.12182350   -92110.41850757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78119899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949461 eV

  energy without entropy =    -1006.12949461  energy(sigma->0) =    -1006.12949461


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4937
    SETDIJ:  cpu time      1.8508: real time      1.8556
    TRIAL :  cpu time      1.8442: real time      1.8512
    CORREC:  cpu time      2.6927: real time      2.6995
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.0184: real time      7.0392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3869936E-06  ( 0.4920102E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1910691 magnetization      -0.0062535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.85511862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28871879
  PAW double counting   =     84677.11768824   -92110.41508971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78227687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949499 eV

  energy without entropy =    -1006.12949499  energy(sigma->0) =    -1006.12949499


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4222
    SETDIJ:  cpu time      1.8469: real time      1.8517
    TRIAL :  cpu time      1.6854: real time      1.6899
    CORREC:  cpu time      2.6552: real time      2.6621
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      6.7809: real time      6.7991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4315661E-06  ( 0.4169796E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1910891 magnetization      -0.0062528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.85356442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28862607
  PAW double counting   =     84677.11408785   -92110.41235699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78287111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949543 eV

  energy without entropy =    -1006.12949543  energy(sigma->0) =    -1006.12949543


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4484
    SETDIJ:  cpu time      1.8638: real time      1.8685
    TRIAL :  cpu time      1.7789: real time      1.7840
    CORREC:  cpu time      2.6260: real time      2.6329
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.8547: real time      6.8734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4237809E-06  ( 0.5001530E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1911130 magnetization      -0.0062525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.85157309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28851618
  PAW double counting   =     84677.10996026   -92110.40883769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78414469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949585 eV

  energy without entropy =    -1006.12949585  energy(sigma->0) =    -1006.12949585


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4209
    SETDIJ:  cpu time      1.8520: real time      1.8568
    TRIAL :  cpu time      1.7845: real time      1.7896
    CORREC:  cpu time      2.7163: real time      2.7234
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.9113: real time      6.9300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3761088E-06  ( 0.4950796E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1911293 magnetization      -0.0062516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.85042365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28843943
  PAW double counting   =     84677.10692610   -92110.40680950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78421178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949623 eV

  energy without entropy =    -1006.12949623  energy(sigma->0) =    -1006.12949623


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4200
    SETDIJ:  cpu time      1.9186: real time      1.9235
    TRIAL :  cpu time      1.7782: real time      1.7832
    CORREC:  cpu time      2.7569: real time      2.7641
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.0194: real time      7.0382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3840541E-06  ( 0.6662628E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1911570 magnetization      -0.0062516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.84790171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28831037
  PAW double counting   =     84677.10222875   -92110.40239170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78632550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949661 eV

  energy without entropy =    -1006.12949661  energy(sigma->0) =    -1006.12949661


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4359
    SETDIJ:  cpu time      1.9066: real time      1.9115
    TRIAL :  cpu time      1.7011: real time      1.7061
    CORREC:  cpu time      2.6191: real time      2.6261
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7998: real time      6.8184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3361783E-06  ( 0.4399108E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1911674 magnetization      -0.0062504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.84764722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28826990
  PAW double counting   =     84677.10032925   -92110.40190533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78512671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949695 eV

  energy without entropy =    -1006.12949695  energy(sigma->0) =    -1006.12949695


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4207
    SETDIJ:  cpu time      1.8501: real time      1.8550
    TRIAL :  cpu time      1.8183: real time      1.8233
    CORREC:  cpu time      2.7077: real time      2.7159
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.9349: real time      6.9544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3907771E-06  ( 0.5393714E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1911987 magnetization      -0.0062507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.84419487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28810649
  PAW double counting   =     84677.09461199   -92110.39594483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78865930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949734 eV

  energy without entropy =    -1006.12949734  energy(sigma->0) =    -1006.12949734


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4215
    SETDIJ:  cpu time      1.8435: real time      1.8483
    TRIAL :  cpu time      1.7703: real time      1.7754
    CORREC:  cpu time      2.7125: real time      2.7196
    CHARGE:  cpu time      0.1689: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      6.9163: real time      6.9371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3222667E-06  ( 0.2787484E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1912071 magnetization      -0.0062494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.84477601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28810055
  PAW double counting   =     84677.09375282   -92110.39688538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78627282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949766 eV

  energy without entropy =    -1006.12949766  energy(sigma->0) =    -1006.12949766


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8360: real time      1.8408
    TRIAL :  cpu time      1.7000: real time      1.7048
    CORREC:  cpu time      2.9818: real time      2.9895
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.0870: real time      7.1058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4017202E-06  ( 0.3240812E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1912361 magnetization      -0.0062497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.84107554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28792864
  PAW double counting   =     84677.08783114   -92110.39055735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79020813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949806 eV

  energy without entropy =    -1006.12949806  energy(sigma->0) =    -1006.12949806


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4929: real time      0.4940
    SETDIJ:  cpu time      1.8422: real time      1.8470
    TRIAL :  cpu time      1.7713: real time      1.7764
    CORREC:  cpu time      2.6402: real time      2.6472
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.8859: real time      6.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3283640E-06  ( 0.2153624E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1912490 magnetization      -0.0062488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.84130685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28791074
  PAW double counting   =     84677.08663899   -92110.39096147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.78836298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949839 eV

  energy without entropy =    -1006.12949839  energy(sigma->0) =    -1006.12949839


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4182
    SETDIJ:  cpu time      1.8285: real time      1.8333
    TRIAL :  cpu time      1.7453: real time      1.7502
    CORREC:  cpu time      2.6663: real time      2.6731
    CHARGE:  cpu time      0.1441: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      6.8025: real time      6.8210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833266E-06  ( 0.2472840E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1912723 magnetization      -0.0062487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83853593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28777560
  PAW double counting   =     84677.08191916   -92110.38628816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79095262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949877 eV

  energy without entropy =    -1006.12949877  energy(sigma->0) =    -1006.12949877


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.8519: real time      1.8567
    TRIAL :  cpu time      1.6883: real time      1.6931
    CORREC:  cpu time      2.6871: real time      2.6939
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      6.8373: real time      6.8552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3350870E-06  ( 0.2147093E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1912894 magnetization      -0.0062482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83775536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28771922
  PAW double counting   =     84677.07962216   -92110.38505053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79061778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949911 eV

  energy without entropy =    -1006.12949911  energy(sigma->0) =    -1006.12949911


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4364
    SETDIJ:  cpu time      1.8727: real time      1.8775
    TRIAL :  cpu time      1.7904: real time      1.7952
    CORREC:  cpu time      2.7045: real time      2.7116
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      6.9489: real time      6.9676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3540481E-06  ( 0.2435959E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1913104 magnetization      -0.0062481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83584392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28761818
  PAW double counting   =     84677.07600745   -92110.38189450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79196985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949946 eV

  energy without entropy =    -1006.12949946  energy(sigma->0) =    -1006.12949946


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4945: real time      0.4959
    SETDIJ:  cpu time      1.8693: real time      1.8741
    TRIAL :  cpu time      1.7742: real time      1.7789
    CORREC:  cpu time      2.7268: real time      2.7340
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.0039: real time      7.0229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3285968E-06  ( 0.2464659E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1913282 magnetization      -0.0062477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83469274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28754798
  PAW double counting   =     84677.07329187   -92110.38001737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79221270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12949979 eV

  energy without entropy =    -1006.12949979  energy(sigma->0) =    -1006.12949979


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4230
    SETDIJ:  cpu time      1.8497: real time      1.8545
    TRIAL :  cpu time      1.6841: real time      1.6886
    CORREC:  cpu time      2.6565: real time      2.6635
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      6.7584: real time      6.7769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3324385E-06  ( 0.2939294E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1913492 magnetization      -0.0062475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83298730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28745550
  PAW double counting   =     84677.06996803   -92110.37722444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79329510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950012 eV

  energy without entropy =    -1006.12950012  energy(sigma->0) =    -1006.12950012


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4626
    SETDIJ:  cpu time      1.8465: real time      1.8511
    TRIAL :  cpu time      1.7643: real time      1.7693
    CORREC:  cpu time      2.6369: real time      2.6438
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      6.8481: real time      6.8665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3095338E-06  ( 0.2979686E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1913666 magnetization      -0.0062471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83188901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28738811
  PAW double counting   =     84677.06731848   -92110.37540751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79349369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950043 eV

  energy without entropy =    -1006.12950043  energy(sigma->0) =    -1006.12950043


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4202
    SETDIJ:  cpu time      1.8587: real time      1.8635
    TRIAL :  cpu time      1.8624: real time      1.8677
    CORREC:  cpu time      2.7332: real time      2.7403
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.0129: real time      7.0316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3115711E-06  ( 0.3548990E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1913888 magnetization      -0.0062471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.83013471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28729426
  PAW double counting   =     84677.06396446   -92110.37252860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79467933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950074 eV

  energy without entropy =    -1006.12950074  energy(sigma->0) =    -1006.12950074


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4218
    SETDIJ:  cpu time      1.8782: real time      1.8831
    TRIAL :  cpu time      1.7578: real time      1.7628
    CORREC:  cpu time      2.7816: real time      2.7888
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      6.9861: real time      7.0049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2831366E-06  ( 0.3113741E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1914049 magnetization      -0.0062465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82927796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28723696
  PAW double counting   =     84677.06164814   -92110.37114869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79454266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950103 eV

  energy without entropy =    -1006.12950103  energy(sigma->0) =    -1006.12950103


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4449
    SETDIJ:  cpu time      1.8646: real time      1.8696
    TRIAL :  cpu time      1.6972: real time      1.7021
    CORREC:  cpu time      2.6573: real time      2.6643
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.8016: real time      6.8202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2918532E-06  ( 0.3637204E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1914285 magnetization      -0.0062466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82727770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28713415
  PAW double counting   =     84677.05805039   -92110.36789218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79609915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950132 eV

  energy without entropy =    -1006.12950132  energy(sigma->0) =    -1006.12950132


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4233: real time      0.4244
    SETDIJ:  cpu time      1.8556: real time      1.8604
    TRIAL :  cpu time      1.7823: real time      1.7873
    CORREC:  cpu time      2.6805: real time      2.6877
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      6.8805: real time      6.8994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2550078E-06  ( 0.2732791E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1914437 magnetization      -0.0062458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82668806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28708779
  PAW double counting   =     84677.05613653   -92110.36704544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79557558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950157 eV

  energy without entropy =    -1006.12950157  energy(sigma->0) =    -1006.12950157


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4202
    SETDIJ:  cpu time      1.8730: real time      1.8779
    TRIAL :  cpu time      1.7475: real time      1.7524
    CORREC:  cpu time      2.7100: real time      2.7171
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      6.8997: real time      6.9183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736051E-06  ( 0.3241516E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1914674 magnetization      -0.0062458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82453555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28697949
  PAW double counting   =     84677.05244018   -92110.36361205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79735710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950185 eV

  energy without entropy =    -1006.12950185  energy(sigma->0) =    -1006.12950185


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4417
    SETDIJ:  cpu time      1.8598: real time      1.8647
    TRIAL :  cpu time      1.7353: real time      1.7403
    CORREC:  cpu time      2.7094: real time      2.7162
    CHARGE:  cpu time      0.1652: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      6.9114: real time      6.9301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348097E-06  ( 0.2605124E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1914835 magnetization      -0.0062451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82395865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28693397
  PAW double counting   =     84677.05063964   -92110.36288022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79682000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950208 eV

  energy without entropy =    -1006.12950208  energy(sigma->0) =    -1006.12950208


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4833: real time      0.4844
    SETDIJ:  cpu time      1.8610: real time      1.8658
    TRIAL :  cpu time      1.8027: real time      1.8079
    CORREC:  cpu time      2.6927: real time      2.6995
    CHARGE:  cpu time      0.1373: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.9776: real time      6.9965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2531742E-06  ( 0.3569015E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1915059 magnetization      -0.0062449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82197732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28683271
  PAW double counting   =     84677.04722520   -92110.35980894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79835716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950234 eV

  energy without entropy =    -1006.12950234  energy(sigma->0) =    -1006.12950234


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4211
    SETDIJ:  cpu time      1.8716: real time      1.8765
    TRIAL :  cpu time      1.7108: real time      1.7158
    CORREC:  cpu time      2.7529: real time      2.7598
    CHARGE:  cpu time      0.1461: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      6.9026: real time      6.9211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271117E-06  ( 0.3897327E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1915232 magnetization      -0.0062443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.82117270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28677860
  PAW double counting   =     84677.04520122   -92110.35872874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79816412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950256 eV

  energy without entropy =    -1006.12950256  energy(sigma->0) =    -1006.12950256


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4717: real time      0.4728
    SETDIJ:  cpu time      1.8599: real time      1.8647
    TRIAL :  cpu time      1.6888: real time      1.6937
    CORREC:  cpu time      2.6994: real time      2.7062
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      6.8918: real time      6.9100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424931E-06  ( 0.4979037E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1915448 magnetization      -0.0062440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81946787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28668865
  PAW double counting   =     84677.04213856   -92110.35613194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79931338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950281 eV

  energy without entropy =    -1006.12950281  energy(sigma->0) =    -1006.12950281


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4481
    SETDIJ:  cpu time      1.8755: real time      1.8804
    TRIAL :  cpu time      1.7526: real time      1.7577
    CORREC:  cpu time      2.6621: real time      2.6689
    CHARGE:  cpu time      0.1792: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      6.9176: real time      6.9362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2355664E-06  ( 0.3384541E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1915834 magnetization      -0.0062431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81853717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28663016
  PAW double counting   =     84677.03994577   -92110.35480066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.79932432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950304 eV

  energy without entropy =    -1006.12950304  energy(sigma->0) =    -1006.12950304


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4963
    SETDIJ:  cpu time      2.0773: real time      2.0827
    TRIAL :  cpu time      1.7879: real time      1.7930
    CORREC:  cpu time      2.7429: real time      2.7500
    CHARGE:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.2612: real time      7.2807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4677422E-06  ( 0.3944091E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1916011 magnetization      -0.0062425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81604760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28648896
  PAW double counting   =     84677.03488549   -92110.35106831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80034522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950351 eV

  energy without entropy =    -1006.12950351  energy(sigma->0) =    -1006.12950351


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4244: real time      0.4254
    SETDIJ:  cpu time      1.8722: real time      1.8771
    TRIAL :  cpu time      1.8176: real time      1.8228
    CORREC:  cpu time      2.7105: real time      2.7176
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      6.9827: real time      7.0017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2525194E-06  ( 0.2480490E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1916229 magnetization      -0.0062422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81446765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28640515
  PAW double counting   =     84677.03194343   -92110.34861371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80135415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950376 eV

  energy without entropy =    -1006.12950376  energy(sigma->0) =    -1006.12950376


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8736: real time      1.8785
    TRIAL :  cpu time      1.7945: real time      1.7997
    CORREC:  cpu time      2.7138: real time      2.7206
    CHARGE:  cpu time      0.1683: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      6.9809: real time      6.9999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2308370E-06  ( 0.1746530E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1916398 magnetization      -0.0062416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81366798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28635284
  PAW double counting   =     84677.02990936   -92110.34747045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80121094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950399 eV

  energy without entropy =    -1006.12950399  energy(sigma->0) =    -1006.12950399


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.8610: real time      1.8659
    TRIAL :  cpu time      1.7623: real time      1.7673
    CORREC:  cpu time      2.7011: real time      2.7080
    CHARGE:  cpu time      0.1372: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.9100: real time      6.9287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2329034E-06  ( 0.1965539E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1916621 magnetization      -0.0062413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81197250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28626486
  PAW double counting   =     84677.02688524   -92110.34486797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80239704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950422 eV

  energy without entropy =    -1006.12950422  energy(sigma->0) =    -1006.12950422


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4246
    SETDIJ:  cpu time      1.8921: real time      1.8970
    TRIAL :  cpu time      1.7656: real time      1.7707
    CORREC:  cpu time      2.7391: real time      2.7460
    CHARGE:  cpu time      0.1474: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      6.9685: real time      6.9875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2056913E-06  ( 0.1706962E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1916785 magnetization      -0.0062406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.81129541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28621754
  PAW double counting   =     84677.02505356   -92110.34398239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80208090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950443 eV

  energy without entropy =    -1006.12950443  energy(sigma->0) =    -1006.12950443


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




--------------------------------------- Iteration      3( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.8411: real time      1.8458
    TRIAL :  cpu time      1.6861: real time      1.6909
    CORREC:  cpu time      2.6375: real time      2.6441
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.7568: real time      6.7748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2146990E-06  ( 0.2005372E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1917005 magnetization      -0.0062403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80954814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28612758
  PAW double counting   =     84677.02204006   -92110.34135989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80334744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950464 eV

  energy without entropy =    -1006.12950464  energy(sigma->0) =    -1006.12950464


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




--------------------------------------- Iteration      3( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4226
    SETDIJ:  cpu time      1.8688: real time      1.8736
    TRIAL :  cpu time      1.8698: real time      1.8751
    CORREC:  cpu time      2.7389: real time      2.7458
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.0381: real time      7.0569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914741E-06  ( 0.1711268E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1917174 magnetization      -0.0062397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80885809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28607984
  PAW double counting   =     84677.02026362   -92110.34051563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80305775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950484 eV

  energy without entropy =    -1006.12950484  energy(sigma->0) =    -1006.12950484


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




--------------------------------------- Iteration      3( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4218
    SETDIJ:  cpu time      1.8597: real time      1.8645
    TRIAL :  cpu time      1.7770: real time      1.7817
    CORREC:  cpu time      2.7477: real time      2.7550
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      6.9443: real time      6.9631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2034503E-06  ( 0.2032163E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1917388 magnetization      -0.0062394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80722058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28599428
  PAW double counting   =     84677.01742344   -92110.33811596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80416940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950504 eV

  energy without entropy =    -1006.12950504  energy(sigma->0) =    -1006.12950504


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




--------------------------------------- Iteration      3( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4258
    SETDIJ:  cpu time      1.8833: real time      1.8882
    TRIAL :  cpu time      1.7144: real time      1.7191
    CORREC:  cpu time      2.8255: real time      2.8328
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      6.9915: real time      7.0101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1855660E-06  ( 0.1997273E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1917563 magnetization      -0.0062389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80642178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28594243
  PAW double counting   =     84677.01556488   -92110.33712385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80405009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950523 eV

  energy without entropy =    -1006.12950523  energy(sigma->0) =    -1006.12950523


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




--------------------------------------- Iteration      3( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4831: real time      0.4846
    SETDIJ:  cpu time      1.9074: real time      1.9124
    TRIAL :  cpu time      1.7487: real time      1.7554
    CORREC:  cpu time      2.6471: real time      2.6538
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.9252: real time      6.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964509E-06  ( 0.3096718E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1917774 magnetization      -0.0062387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80492607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28586280
  PAW double counting   =     84677.01290018   -92110.33495820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80496731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950542 eV

  energy without entropy =    -1006.12950542  energy(sigma->0) =    -1006.12950542


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




--------------------------------------- Iteration      3( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4241
    SETDIJ:  cpu time      1.8552: real time      1.8600
    TRIAL :  cpu time      1.7470: real time      1.7517
    CORREC:  cpu time      2.7494: real time      2.7566
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      6.9377: real time      6.9562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852750E-06  ( 0.4966614E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1917951 magnetization      -0.0062382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80409102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28581000
  PAW double counting   =     84677.01099773   -92110.33388887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80491662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950561 eV

  energy without entropy =    -1006.12950561  energy(sigma->0) =    -1006.12950561


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




--------------------------------------- Iteration      3( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4445
    SETDIJ:  cpu time      1.8740: real time      1.8788
    TRIAL :  cpu time      1.7364: real time      1.7410
    CORREC:  cpu time      2.6766: real time      2.6836
    CHARGE:  cpu time      0.1611: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      6.8923: real time      6.9107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1947337E-06  ( 0.3220910E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1918373 magnetization      -0.0062375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80263666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28573247
  PAW double counting   =     84677.00838661   -92110.33178285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80578855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950580 eV

  energy without entropy =    -1006.12950580  energy(sigma->0) =    -1006.12950580


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




--------------------------------------- Iteration      3( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4455
    SETDIJ:  cpu time      1.8600: real time      1.8648
    TRIAL :  cpu time      1.7275: real time      1.7321
    CORREC:  cpu time      2.6821: real time      2.6891
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      6.8585: real time      6.8770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4355825E-06  ( 0.7075973E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1918587 magnetization      -0.0062374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.80012168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28558975
  PAW double counting   =     84677.00343308   -92110.32827860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80671197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950624 eV

  energy without entropy =    -1006.12950624  energy(sigma->0) =    -1006.12950624


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




--------------------------------------- Iteration      3( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4887: real time      0.4901
    SETDIJ:  cpu time      1.8907: real time      1.8955
    TRIAL :  cpu time      1.8697: real time      1.8750
    CORREC:  cpu time      2.7054: real time      2.7125
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.1038: real time      7.1232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1920125E-06  ( 0.2327735E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1918942 magnetization      -0.0062369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79941420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28554261
  PAW double counting   =     84677.00173107   -92110.32744998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80649911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950643 eV

  energy without entropy =    -1006.12950643  energy(sigma->0) =    -1006.12950643


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




--------------------------------------- Iteration      3( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4251
    SETDIJ:  cpu time      1.8528: real time      1.8574
    TRIAL :  cpu time      1.6854: real time      1.6903
    CORREC:  cpu time      2.6858: real time      2.6929
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      6.7982: real time      6.8168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3621826E-06  ( 0.3838348E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1919116 magnetization      -0.0062365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79729489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28542256
  PAW double counting   =     84676.99766437   -92110.32460229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80727972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950679 eV

  energy without entropy =    -1006.12950679  energy(sigma->0) =    -1006.12950679


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




--------------------------------------- Iteration      3( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4944: real time      0.4959
    SETDIJ:  cpu time      1.8669: real time      1.8715
    TRIAL :  cpu time      1.7073: real time      1.7123
    CORREC:  cpu time      2.6828: real time      2.6900
    CHARGE:  cpu time      0.1673: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      6.9200: real time      6.9387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2100278E-06  ( 0.1906611E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1919448 magnetization      -0.0062362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79589789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28534805
  PAW double counting   =     84676.99521241   -92110.32264733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80810541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950700 eV

  energy without entropy =    -1006.12950700  energy(sigma->0) =    -1006.12950700


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




--------------------------------------- Iteration      3( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8385: real time      1.8433
    TRIAL :  cpu time      1.8894: real time      1.8948
    CORREC:  cpu time      2.6917: real time      2.6987
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.0310: real time      7.0500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3231980E-06  ( 0.2664412E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1919644 magnetization      -0.0062360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79415063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28524634
  PAW double counting   =     84676.99175457   -92110.32037621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80856458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950732 eV

  energy without entropy =    -1006.12950732  energy(sigma->0) =    -1006.12950732


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




--------------------------------------- Iteration      3( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.9747: real time      1.9798
    TRIAL :  cpu time      1.9235: real time      1.9290
    CORREC:  cpu time      2.7458: real time      2.7530
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.2702: real time      7.2898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953886E-06  ( 0.1222118E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1919823 magnetization      -0.0062357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79324276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28519207
  PAW double counting   =     84676.98988465   -92110.31923330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80869136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950752 eV

  energy without entropy =    -1006.12950752  energy(sigma->0) =    -1006.12950752


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




--------------------------------------- Iteration      3( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4653
    SETDIJ:  cpu time      1.8649: real time      1.8697
    TRIAL :  cpu time      1.7274: real time      1.7321
    CORREC:  cpu time      2.6322: real time      2.6392
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.8272: real time      6.8458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864100E-06  ( 0.1314630E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1920025 magnetization      -0.0062355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79202914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28512580
  PAW double counting   =     84676.98767054   -92110.31757654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80928155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950771 eV

  energy without entropy =    -1006.12950771  energy(sigma->0) =    -1006.12950771


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




--------------------------------------- Iteration      3( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4437
    SETDIJ:  cpu time      1.8554: real time      1.8601
    TRIAL :  cpu time      1.8556: real time      1.8609
    CORREC:  cpu time      2.7120: real time      2.7191
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.0044: real time      7.0230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737208E-06  ( 0.1254562E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1920191 magnetization      -0.0062351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.79128247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28507832
  PAW double counting   =     84676.98599238   -92110.31668805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80919123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950788 eV

  energy without entropy =    -1006.12950788  energy(sigma->0) =    -1006.12950788


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




--------------------------------------- Iteration      3( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4395: real time      0.4408
    SETDIJ:  cpu time      1.8568: real time      1.8614
    TRIAL :  cpu time      1.8481: real time      1.8533
    CORREC:  cpu time      2.7720: real time      2.7793
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.0792: real time      7.0984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787848E-06  ( 0.1653025E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1920407 magnetization      -0.0062349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.78987143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28500479
  PAW double counting   =     84676.98356902   -92110.31470954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81008407
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950806 eV

  energy without entropy =    -1006.12950806  energy(sigma->0) =    -1006.12950806


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




--------------------------------------- Iteration      3( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.8674: real time      1.8722
    TRIAL :  cpu time      1.7910: real time      1.7958
    CORREC:  cpu time      2.7618: real time      2.7690
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.0009: real time      7.0195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570152E-06  ( 0.2053839E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1920559 magnetization      -0.0062344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.78939254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28496806
  PAW double counting   =     84676.98224280   -92110.31430935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80960036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950822 eV

  energy without entropy =    -1006.12950822  energy(sigma->0) =    -1006.12950822


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




--------------------------------------- Iteration      3( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4638
    SETDIJ:  cpu time      1.8622: real time      1.8670
    TRIAL :  cpu time      1.7419: real time      1.7465
    CORREC:  cpu time     12.6143: real time     12.6482
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time     16.8193: real time     16.8647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1641311E-06  (-0.1104866E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1922008 magnetization      -0.0062330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.78772712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28488442
  PAW double counting   =     84676.97960225   -92110.31198517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81086594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950838 eV

  energy without entropy =    -1006.12950838  energy(sigma->0) =    -1006.12950838


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




--------------------------------------- Iteration      3( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8469: real time      1.8515
    TRIAL :  cpu time      1.8228: real time      1.8280
    CORREC:  cpu time      3.2333: real time      3.2418
    CHARGE:  cpu time      0.1376: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4627: real time      7.4841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2046087E-05  (-0.3030395E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1921929 magnetization      -0.0062323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.78549145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28468035
  PAW double counting   =     84676.97244386   -92110.31133662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80638565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950633 eV

  energy without entropy =    -1006.12950633  energy(sigma->0) =    -1006.12950633


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




--------------------------------------- Iteration      3( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8936: real time      1.8985
    TRIAL :  cpu time      1.8528: real time      1.8581
    CORREC:  cpu time      3.2229: real time      3.2315
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.5339: real time      7.5542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3084686E-05  (-0.1177729E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1922012 magnetization      -0.0062309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.78244389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28455303
  PAW double counting   =     84676.96878357   -92110.30650966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81047564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950942 eV

  energy without entropy =    -1006.12950942  energy(sigma->0) =    -1006.12950942


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




--------------------------------------- Iteration      3( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4610
    SETDIJ:  cpu time      1.8663: real time      1.8711
    TRIAL :  cpu time      1.6947: real time      1.6993
    CORREC:  cpu time      3.1195: real time      3.1279
    CHARGE:  cpu time      0.1633: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.3042: real time      7.3244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1566077E-06  (-0.1467146E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1922168 magnetization      -0.0062311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.77802579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28435524
  PAW double counting   =     84676.96291160   -92110.29992188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81541192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950958 eV

  energy without entropy =    -1006.12950958  energy(sigma->0) =    -1006.12950958


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




--------------------------------------- Iteration      3( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4494
    SETDIJ:  cpu time      1.8609: real time      1.8657
    TRIAL :  cpu time      1.7445: real time      1.7494
    CORREC:  cpu time      2.6739: real time      2.6807
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      6.8678: real time      6.8860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1654262E-06  ( 0.1526343E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1922621 magnetization      -0.0062308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.77880056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28437719
  PAW double counting   =     84676.96355025   -92110.30151266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81370713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950974 eV

  energy without entropy =    -1006.12950974  energy(sigma->0) =    -1006.12950974


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




--------------------------------------- Iteration      3( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4201
    SETDIJ:  cpu time      1.8679: real time      1.8728
    TRIAL :  cpu time      1.7520: real time      1.7567
    CORREC:  cpu time      2.7412: real time      2.7485
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      6.9190: real time      6.9379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1973676E-06  ( 0.5752677E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1924494 magnetization      -0.0062282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.77867424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28433773
  PAW double counting   =     84676.96245679   -92110.30257921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81163419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950994 eV

  energy without entropy =    -1006.12950994  energy(sigma->0) =    -1006.12950994


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




--------------------------------------- Iteration      3( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4240
    SETDIJ:  cpu time      1.8567: real time      1.8615
    TRIAL :  cpu time      1.7890: real time      1.7938
    CORREC:  cpu time      2.8869: real time      2.8945
    CHARGE:  cpu time      0.1745: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      7.1308: real time      7.1501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138062E-05  ( 0.8899043E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1928840 magnetization      -0.0062188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.77390441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28399034
  PAW double counting   =     84676.95264581   -92110.30062252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.80820348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12951108 eV

  energy without entropy =    -1006.12951108  energy(sigma->0) =    -1006.12951108


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




--------------------------------------- Iteration      3( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4435
    SETDIJ:  cpu time      1.8511: real time      1.8560
    TRIAL :  cpu time      1.7571: real time      1.7622
    CORREC:  cpu time      2.6240: real time      2.6306
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.8138: real time      6.8320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3352514E-05  ( 0.3105956E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1941341 magnetization      -0.0061881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.75078382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28266282
  PAW double counting   =     84676.91466858   -92110.27780265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.81484254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12951443 eV

  energy without entropy =    -1006.12951443  energy(sigma->0) =    -1006.12951443


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




--------------------------------------- Iteration      3( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4202: real time      0.4215
    SETDIJ:  cpu time      1.8463: real time      1.8511
    TRIAL :  cpu time      1.7461: real time      1.7508
    CORREC:  cpu time      2.7221: real time      2.7293
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      6.8749: real time      6.8934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8551753E-05  ( 0.2443598E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974222 magnetization      -0.0061099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.67319817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27837016
  PAW double counting   =     84676.79112557   -92110.19493825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.84746546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12952298 eV

  energy without entropy =    -1006.12952298  energy(sigma->0) =    -1006.12952298


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




--------------------------------------- Iteration      3( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4311
    SETDIJ:  cpu time      1.8590: real time      1.8636
    TRIAL :  cpu time      1.6985: real time      1.7034
    CORREC:  cpu time      3.1532: real time      3.1616
    CHARGE:  cpu time      0.1609: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.3022: real time      7.3225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710470E-04  (-0.5069467E-05)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974765 magnetization      -0.0061138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.47884302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26751992
  PAW double counting   =     84676.47757430   -92109.99044801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.92192646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12954009 eV

  energy without entropy =    -1006.12954009  energy(sigma->0) =    -1006.12954009


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




--------------------------------------- Iteration      3( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4992: real time      0.5004
    SETDIJ:  cpu time      1.8469: real time      1.8517
    TRIAL :  cpu time      1.6933: real time      1.6981
    CORREC:  cpu time      3.1510: real time      3.1595
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3307: real time      7.3504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5041002E-05  (-0.4703756E-06)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1975047 magnetization      -0.0061170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.49268993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26809984
  PAW double counting   =     84676.49197115   -92110.01052215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.90298722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12954513 eV

  energy without entropy =    -1006.12954513  energy(sigma->0) =    -1006.12954513


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




--------------------------------------- Iteration      3( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.8459: real time      1.8507
    TRIAL :  cpu time      1.8650: real time      1.8703
    CORREC:  cpu time      3.1294: real time      3.1377
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4521: real time      7.4723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4323520E-06  (-0.9392177E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974968 magnetization      -0.0061187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.50418015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26860693
  PAW double counting   =     84676.50291141   -92110.02508819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.88837874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12954556 eV

  energy without entropy =    -1006.12954556  energy(sigma->0) =    -1006.12954556


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




--------------------------------------- Iteration      3( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4244
    SETDIJ:  cpu time      1.8672: real time      1.8721
    TRIAL :  cpu time      1.7587: real time      1.7635
    CORREC:  cpu time      3.1825: real time      3.1912
    EDDIAG:  cpu time      0.4709: real time      0.4720
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.8546: real time      7.8757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3214518E-07  (-0.7728196E-07)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974767 magnetization      -0.0061195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.86239554
  Ewald energy   TEWEN  =     -8002.62265397
  -Hartree energ DENC   =    -61774.50938009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26886788
  PAW double counting   =     84676.50675133   -92110.02927103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.88309685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12954559 eV

  energy without entropy =    -1006.12954559  energy(sigma->0) =    -1006.12954559


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


  average scaling for gradient   0.3433


 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 -85.8425       2 -52.8664       3 -52.1210       4 -52.5836       5 -53.3337
       6 -52.2087       7 -52.2455       8 -53.3212       9 -53.0459      10-104.4550
      11-105.3915      12-105.2618      13-105.1689      14-104.7595      15-104.7111
      16-104.5144      17-105.1712      18-105.4889      19-105.7906      20-104.7815
      21-106.0744      22-105.0626      23-104.5338      24 -85.6919      25 -85.5285
      26 -85.1397      27 -85.0034      28 -85.4743      29 -85.7282      30 -85.6089
      31 -84.2719      32 -85.1808      33 -84.9591      34 -84.4187      35 -84.7460
      36 -85.3375      37 -85.1733      38-124.7259      39-125.8000      40-124.1118
      41-125.3578      42-124.3559      43-124.3340      44-125.3251      45-125.4635
      46-125.4379      47-124.0757      48-125.6320      49-125.0796      50-125.8340
      51-125.6450      52-125.3224      53-124.5851      54-124.8867      55-125.8064
      56-122.4267      57-125.8106      58-124.6347      59-126.7974      60-123.7003
      61-123.7092      62-126.7824      63-123.8379      64-125.1330      65-122.4070
      66-123.8360      67-124.6650      68-122.6184      69-126.6404      70-125.9370
      71-125.9255      72-125.2415      73-125.5891      74-124.5344      75-124.0016
      76-125.0570      77-126.3112      78-125.1449      79-125.1195      80-125.5425
      81-124.9473      82-125.1085      83-125.1515      84-123.5666      85-125.8118
      86-123.6082      87-126.0299      88-123.7880      89-124.5111      90-125.5726
      91-126.2311      92-124.5511      93-124.8559      94-125.5453      95-125.5671
      96-125.0876      97-125.5498      98-125.3271      99-125.3808     100-124.5903
     101-125.0058     102-125.0629     103-125.2504     104-124.9245     105-125.6478
     106-125.2346     107-125.1899     108-124.7646     109-125.2336
 
 
 
 E-fermi :   1.6036     XC(G=0):  -6.8872     alpha+bet : -6.3209

 Fermi energy:         1.6035597426

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2805      1.00000
      2    -139.2677      1.00000
      3    -138.9919      1.00000
      4    -138.8019      1.00000
      5    -138.5243      1.00000
      6    -138.1799      1.00000
      7    -138.1416      1.00000
      8    -138.0552      1.00000
      9    -113.1566      1.00000
     10    -106.8976      1.00000
     11    -106.6154      1.00000
     12    -106.3148      1.00000
     13    -106.2125      1.00000
     14    -106.0863      1.00000
     15    -105.9928      1.00000
     16    -105.9911      1.00000
     17    -105.8881      1.00000
     18    -105.6054      1.00000
     19    -105.5829      1.00000
     20    -105.5350      1.00000
     21    -105.3579      1.00000
     22    -105.3377      1.00000
     23    -105.2789      1.00000
     24     -93.5276      1.00000
     25     -93.5206      1.00000
     26     -93.5065      1.00000
     27     -93.4871      1.00000
     28     -93.4560      1.00000
     29     -93.4430      1.00000
     30     -93.2344      1.00000
     31     -93.2174      1.00000
     32     -93.1721      1.00000
     33     -93.0518      1.00000
     34     -93.0260      1.00000
     35     -92.9710      1.00000
     36     -92.7864      1.00000
     37     -92.7417      1.00000
     38     -92.6889      1.00000
     39     -92.4503      1.00000
     40     -92.4121      1.00000
     41     -92.3854      1.00000
     42     -92.3645      1.00000
     43     -92.3421      1.00000
     44     -92.3249      1.00000
     45     -92.2930      1.00000
     46     -92.2665      1.00000
     47     -92.2155      1.00000
     48     -69.0973      1.00000
     49     -69.0735      1.00000
     50     -69.0545      1.00000
     51     -66.6387      1.00000
     52     -66.6262      1.00000
     53     -66.6165      1.00000
     54     -66.3610      1.00000
     55     -66.3425      1.00000
     56     -66.3287      1.00000
     57     -66.0744      1.00000
     58     -66.0482      1.00000
     59     -66.0063      1.00000
     60     -65.9738      1.00000
     61     -65.9374      1.00000
     62     -65.9160      1.00000
     63     -65.8583      1.00000
     64     -65.8045      1.00000
     65     -65.7812      1.00000
     66     -65.7534      1.00000
     67     -65.7509      1.00000
     68     -65.7295      1.00000
     69     -65.7242      1.00000
     70     -65.6860      1.00000
     71     -65.6828      1.00000
     72     -65.6434      1.00000
     73     -65.6218      1.00000
     74     -65.5826      1.00000
     75     -65.3911      1.00000
     76     -65.3514      1.00000
     77     -65.3381      1.00000
     78     -65.3244      1.00000
     79     -65.3130      1.00000
     80     -65.2760      1.00000
     81     -65.2706      1.00000
     82     -65.2563      1.00000
     83     -65.1980      1.00000
     84     -65.1404      1.00000
     85     -65.1228      1.00000
     86     -65.0991      1.00000
     87     -65.0678      1.00000
     88     -65.0372      1.00000
     89     -65.0280      1.00000
     90     -65.0158      1.00000
     91     -65.0039      1.00000
     92     -64.9529      1.00000
     93     -25.4794      1.00000
     94     -25.4354      1.00000
     95     -25.3281      1.00000
     96     -24.6530      1.00000
     97     -24.6218      1.00000
     98     -24.5625      1.00000
     99     -24.4133      1.00000
    100     -24.3677      1.00000
    101     -24.3205      1.00000
    102     -24.2863      1.00000
    103     -24.1323      1.00000
    104     -24.1310      1.00000
    105     -23.7616      1.00000
    106     -23.6029      1.00000
    107     -23.2672      1.00000
    108     -22.9824      1.00000
    109     -22.8792      1.00000
    110     -22.8528      1.00000
    111     -22.7263      1.00000
    112     -22.6864      1.00000
    113     -22.6658      1.00000
    114     -22.5822      1.00000
    115     -22.4872      1.00000
    116     -22.4751      1.00000
    117     -22.3746      1.00000
    118     -22.3328      1.00000
    119     -22.3210      1.00000
    120     -22.2852      1.00000
    121     -22.2302      1.00000
    122     -22.2204      1.00000
    123     -22.1652      1.00000
    124     -22.1394      1.00000
    125     -22.0830      1.00000
    126     -22.0590      1.00000
    127     -22.0424      1.00000
    128     -22.0222      1.00000
    129     -21.9037      1.00000
    130     -21.8919      1.00000
    131     -21.8825      1.00000
    132     -21.8530      1.00000
    133     -21.8469      1.00000
    134     -21.8220      1.00000
    135     -21.8023      1.00000
    136     -21.7978      1.00000
    137     -21.7219      1.00000
    138     -21.6879      1.00000
    139     -21.6342      1.00000
    140     -21.5663      1.00000
    141     -21.5460      1.00000
    142     -21.4713      1.00000
    143     -21.4517      1.00000
    144     -21.3447      1.00000
    145     -21.3117      1.00000
    146     -21.2532      1.00000
    147     -21.1891      1.00000
    148     -21.1299      1.00000
    149     -21.0612      1.00000
    150     -20.8000      1.00000
    151     -20.7217      1.00000
    152     -20.5792      1.00000
    153     -20.5429      1.00000
    154     -20.5354      1.00000
    155     -20.4653      1.00000
    156     -20.2924      1.00000
    157     -20.2338      1.00000
    158     -20.1642      1.00000
    159     -20.0827      1.00000
    160     -19.9408      1.00000
    161     -19.8854      1.00000
    162     -18.6944      1.00000
    163     -18.5034      1.00000
    164     -18.4683      1.00000
    165     -13.8960      1.00000
    166     -13.6922      1.00000
    167     -13.4041      1.00000
    168     -12.6812      1.00000
    169     -12.5203      1.00000
    170     -12.3965      1.00000
    171     -12.2820      1.00000
    172     -11.7306      1.00000
    173     -11.6607      1.00000
    174     -11.5750      1.00000
    175     -11.4590      1.00000
    176     -11.3420      1.00000
    177     -11.1628      1.00000
    178     -10.9395      1.00000
    179     -10.7790      1.00000
    180     -10.6093      1.00000
    181     -10.4933      1.00000
    182     -10.3995      1.00000
    183     -10.2656      1.00000
    184     -10.1157      1.00000
    185     -10.0677      1.00000
    186     -10.0397      1.00000
    187      -9.9746      1.00000
    188      -9.9142      1.00000
    189      -9.7968      1.00000
    190      -9.7866      1.00000
    191      -9.7588      1.00000
    192      -9.6506      1.00000
    193      -9.6074      1.00000
    194      -9.5204      1.00000
    195      -9.4452      1.00000
    196      -9.3902      1.00000
    197      -9.2941      1.00000
    198      -9.2242      1.00000
    199      -9.1802      1.00000
    200      -9.1183      1.00000
    201      -9.0939      1.00000
    202      -9.0195      1.00000
    203      -8.9750      1.00000
    204      -8.9469      1.00000
    205      -8.8708      1.00000
    206      -8.8261      1.00000
    207      -8.7230      1.00000
    208      -8.6735      1.00000
    209      -8.6528      1.00000
    210      -8.6211      1.00000
    211      -8.5911      1.00000
    212      -8.5655      1.00000
    213      -8.5109      1.00000
    214      -8.4688      1.00000
    215      -8.4161      1.00000
    216      -8.3117      1.00000
    217      -8.2126      1.00000
    218      -8.1183      1.00000
    219      -7.9474      1.00000
    220      -7.7564      1.00000
    221      -7.7373      1.00000
    222      -7.6731      1.00000
    223      -7.5831      1.00000
    224      -7.4584      1.00000
    225      -7.3672      1.00000
    226      -7.2969      1.00000
    227      -7.2633      1.00000
    228      -7.2120      1.00000
    229      -7.1155      1.00000
    230      -6.9823      1.00000
    231      -6.9536      1.00000
    232      -6.9124      1.00000
    233      -6.8672      1.00000
    234      -6.7654      1.00000
    235      -6.7510      1.00000
    236      -6.6961      1.00000
    237      -6.6362      1.00000
    238      -6.5620      1.00000
    239      -6.5613      1.00000
    240      -6.5476      1.00000
    241      -6.5308      1.00000
    242      -6.4957      1.00000
    243      -6.4627      1.00000
    244      -6.4198      1.00000
    245      -6.3976      1.00000
    246      -6.3805      1.00000
    247      -6.3644      1.00000
    248      -6.3110      1.00000
    249      -6.3018      1.00000
    250      -6.2827      1.00000
    251      -6.2820      1.00000
    252      -6.2319      1.00000
    253      -6.2267      1.00000
    254      -6.1828      1.00000
    255      -6.1622      1.00000
    256      -6.1141      1.00000
    257      -6.0796      1.00000
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    259      -5.9880      1.00000
    260      -5.9714      1.00000
    261      -5.9296      1.00000
    262      -5.8974      1.00000
    263      -5.8327      1.00000
    264      -5.7453      1.00000
    265      -5.7122      1.00000
    266      -5.7059      1.00000
    267      -5.6759      1.00000
    268      -5.6688      1.00000
    269      -5.6202      1.00000
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    271      -5.5113      1.00000
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    278      -5.2387      1.00000
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    280      -5.1861      1.00000
    281      -5.1451      1.00000
    282      -5.1339      1.00000
    283      -5.1148      1.00000
    284      -5.0709      1.00000
    285      -5.0560      1.00000
    286      -5.0396      1.00000
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    288      -4.9780      1.00000
    289      -4.9399      1.00000
    290      -4.9134      1.00000
    291      -4.8996      1.00000
    292      -4.8520      1.00000
    293      -4.8460      1.00000
    294      -4.8090      1.00000
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    298      -4.6964      1.00000
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    300      -4.6709      1.00000
    301      -4.5918      1.00000
    302      -4.5835      1.00000
    303      -4.5774      1.00000
    304      -4.5402      1.00000
    305      -4.5151      1.00000
    306      -4.5111      1.00000
    307      -4.4719      1.00000
    308      -4.4659      1.00000
    309      -4.4505      1.00000
    310      -4.4002      1.00000
    311      -4.3725      1.00000
    312      -4.3668      1.00000
    313      -4.3499      1.00000
    314      -4.3301      1.00000
    315      -4.3227      1.00000
    316      -4.2735      1.00000
    317      -4.2332      1.00000
    318      -4.2199      1.00000
    319      -4.1448      1.00000
    320      -4.1271      1.00000
    321      -4.1212      1.00000
    322      -4.0914      1.00000
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    324      -4.0541      1.00000
    325      -4.0362      1.00000
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    327      -3.9989      1.00000
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    336      -3.8074      1.00000
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    364      -2.9924      1.00000
    365      -2.9608      1.00000
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    370      -2.8028      1.00000
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    378      -2.1515      1.00000
    379      -1.9910      1.00000
    380      -1.9571      1.00000
    381       0.1634      1.00000
    382       0.2121      1.00000
    383       0.2190      1.00000
    384       0.2408      1.00000
    385       0.2580      1.00000
    386       1.1025      1.00000
    387       3.6223      0.00000
    388       4.3527      0.00000
    389       4.4460      0.00000
    390       4.6671      0.00000
    391       4.7493      0.00000
    392       5.0400      0.00000
    393       5.0588      0.00000
    394       5.2056      0.00000
    395       5.2913      0.00000
    396       5.3854      0.00000
    397       5.4768      0.00000
    398       5.5529      0.00000
    399       5.7162      0.00000
    400       5.7452      0.00000
    401       5.8591      0.00000
    402       5.9432      0.00000
    403       5.9755      0.00000
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    411       6.4890      0.00000
    412       6.5311      0.00000
    413       6.5993      0.00000
    414       6.6417      0.00000
    415       6.6982      0.00000
    416       6.7587      0.00000
    417       6.7899      0.00000
    418       6.8015      0.00000
    419       6.8265      0.00000
    420       6.8649      0.00000
    421       6.9268      0.00000
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    423       7.0071      0.00000
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    450       7.7047      0.00000
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    452       7.7887      0.00000
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    520       9.8638      0.00000
 Fermi energy:         1.6035597426

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2805      1.00000
      2    -139.2677      1.00000
      3    -138.9919      1.00000
      4    -138.8017      1.00000
      5    -138.5243      1.00000
      6    -138.1800      1.00000
      7    -138.1418      1.00000
      8    -138.0551      1.00000
      9    -113.1293      1.00000
     10    -106.8976      1.00000
     11    -106.6154      1.00000
     12    -106.3147      1.00000
     13    -106.2125      1.00000
     14    -106.0863      1.00000
     15    -105.9928      1.00000
     16    -105.9911      1.00000
     17    -105.8881      1.00000
     18    -105.6053      1.00000
     19    -105.5830      1.00000
     20    -105.5350      1.00000
     21    -105.3579      1.00000
     22    -105.3377      1.00000
     23    -105.2789      1.00000
     24     -93.5275      1.00000
     25     -93.5206      1.00000
     26     -93.5065      1.00000
     27     -93.4872      1.00000
     28     -93.4559      1.00000
     29     -93.4430      1.00000
     30     -93.2343      1.00000
     31     -93.2173      1.00000
     32     -93.1720      1.00000
     33     -93.0516      1.00000
     34     -93.0260      1.00000
     35     -92.9707      1.00000
     36     -92.7864      1.00000
     37     -92.7418      1.00000
     38     -92.6889      1.00000
     39     -92.4502      1.00000
     40     -92.4120      1.00000
     41     -92.3853      1.00000
     42     -92.3645      1.00000
     43     -92.3419      1.00000
     44     -92.3249      1.00000
     45     -92.2930      1.00000
     46     -92.2666      1.00000
     47     -92.2155      1.00000
     48     -69.0697      1.00000
     49     -69.0206      1.00000
     50     -69.0033      1.00000
     51     -66.6387      1.00000
     52     -66.6262      1.00000
     53     -66.6165      1.00000
     54     -66.3610      1.00000
     55     -66.3425      1.00000
     56     -66.3287      1.00000
     57     -66.0741      1.00000
     58     -66.0480      1.00000
     59     -66.0063      1.00000
     60     -65.9737      1.00000
     61     -65.9374      1.00000
     62     -65.9160      1.00000
     63     -65.8582      1.00000
     64     -65.8044      1.00000
     65     -65.7811      1.00000
     66     -65.7533      1.00000
     67     -65.7509      1.00000
     68     -65.7295      1.00000
     69     -65.7242      1.00000
     70     -65.6860      1.00000
     71     -65.6827      1.00000
     72     -65.6434      1.00000
     73     -65.6218      1.00000
     74     -65.5825      1.00000
     75     -65.3909      1.00000
     76     -65.3515      1.00000
     77     -65.3381      1.00000
     78     -65.3245      1.00000
     79     -65.3130      1.00000
     80     -65.2760      1.00000
     81     -65.2706      1.00000
     82     -65.2564      1.00000
     83     -65.1980      1.00000
     84     -65.1404      1.00000
     85     -65.1228      1.00000
     86     -65.0991      1.00000
     87     -65.0679      1.00000
     88     -65.0372      1.00000
     89     -65.0280      1.00000
     90     -65.0158      1.00000
     91     -65.0039      1.00000
     92     -64.9529      1.00000
     93     -25.4794      1.00000
     94     -25.4280      1.00000
     95     -25.3280      1.00000
     96     -24.6530      1.00000
     97     -24.6216      1.00000
     98     -24.5623      1.00000
     99     -24.4131      1.00000
    100     -24.3674      1.00000
    101     -24.3202      1.00000
    102     -24.2752      1.00000
    103     -24.1317      1.00000
    104     -24.1263      1.00000
    105     -23.7616      1.00000
    106     -23.6028      1.00000
    107     -23.2670      1.00000
    108     -22.9793      1.00000
    109     -22.8789      1.00000
    110     -22.8524      1.00000
    111     -22.7186      1.00000
    112     -22.6850      1.00000
    113     -22.6444      1.00000
    114     -22.5807      1.00000
    115     -22.4866      1.00000
    116     -22.4749      1.00000
    117     -22.3736      1.00000
    118     -22.3248      1.00000
    119     -22.3104      1.00000
    120     -22.2775      1.00000
    121     -22.2264      1.00000
    122     -22.2176      1.00000
    123     -22.1650      1.00000
    124     -22.1391      1.00000
    125     -22.0795      1.00000
    126     -22.0587      1.00000
    127     -22.0382      1.00000
    128     -22.0164      1.00000
    129     -21.9034      1.00000
    130     -21.8914      1.00000
    131     -21.8824      1.00000
    132     -21.8525      1.00000
    133     -21.8467      1.00000
    134     -21.8200      1.00000
    135     -21.8020      1.00000
    136     -21.7966      1.00000
    137     -21.7218      1.00000
    138     -21.6877      1.00000
    139     -21.6342      1.00000
    140     -21.5651      1.00000
    141     -21.5373      1.00000
    142     -21.4662      1.00000
    143     -21.4511      1.00000
    144     -21.3445      1.00000
    145     -21.3116      1.00000
    146     -21.2525      1.00000
    147     -21.1886      1.00000
    148     -21.1297      1.00000
    149     -21.0610      1.00000
    150     -20.7998      1.00000
    151     -20.7216      1.00000
    152     -20.5779      1.00000
    153     -20.5415      1.00000
    154     -20.5311      1.00000
    155     -20.4647      1.00000
    156     -20.2913      1.00000
    157     -20.2327      1.00000
    158     -20.1641      1.00000
    159     -20.0806      1.00000
    160     -19.9408      1.00000
    161     -19.8853      1.00000
    162     -18.6750      1.00000
    163     -18.5033      1.00000
    164     -18.4683      1.00000
    165     -13.8958      1.00000
    166     -13.6879      1.00000
    167     -13.4038      1.00000
    168     -12.6806      1.00000
    169     -12.5198      1.00000
    170     -12.3959      1.00000
    171     -12.2813      1.00000
    172     -11.7301      1.00000
    173     -11.6572      1.00000
    174     -11.5718      1.00000
    175     -11.4569      1.00000
    176     -11.3398      1.00000
    177     -11.1625      1.00000
    178     -10.9380      1.00000
    179     -10.7787      1.00000
    180     -10.6083      1.00000
    181     -10.4907      1.00000
    182     -10.3982      1.00000
    183     -10.2579      1.00000
    184     -10.1143      1.00000
    185     -10.0665      1.00000
    186     -10.0384      1.00000
    187      -9.9666      1.00000
    188      -9.9089      1.00000
    189      -9.7944      1.00000
    190      -9.7812      1.00000
    191      -9.7540      1.00000
    192      -9.6490      1.00000
    193      -9.6052      1.00000
    194      -9.5189      1.00000
    195      -9.4444      1.00000
    196      -9.3898      1.00000
    197      -9.2931      1.00000
    198      -9.2213      1.00000
    199      -9.1787      1.00000
    200      -9.1167      1.00000
    201      -9.0927      1.00000
    202      -9.0172      1.00000
    203      -8.9719      1.00000
    204      -8.9457      1.00000
    205      -8.8655      1.00000
    206      -8.8249      1.00000
    207      -8.7216      1.00000
    208      -8.6726      1.00000
    209      -8.6514      1.00000
    210      -8.6204      1.00000
    211      -8.5895      1.00000
    212      -8.5633      1.00000
    213      -8.5100      1.00000
    214      -8.4680      1.00000
    215      -8.4142      1.00000
    216      -8.3108      1.00000
    217      -8.2120      1.00000
    218      -8.1167      1.00000
    219      -7.9473      1.00000
    220      -7.7556      1.00000
    221      -7.7364      1.00000
    222      -7.6716      1.00000
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    224      -7.4560      1.00000
    225      -7.3663      1.00000
    226      -7.2950      1.00000
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    230      -6.9755      1.00000
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    234      -6.7637      1.00000
    235      -6.7447      1.00000
    236      -6.6879      1.00000
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    238      -6.5606      1.00000
    239      -6.5566      1.00000
    240      -6.5417      1.00000
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    242      -6.4891      1.00000
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    253      -6.2240      1.00000
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    255      -6.1615      1.00000
    256      -6.1132      1.00000
    257      -6.0787      1.00000
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    259      -5.9862      1.00000
    260      -5.9681      1.00000
    261      -5.9248      1.00000
    262      -5.8926      1.00000
    263      -5.8284      1.00000
    264      -5.7444      1.00000
    265      -5.7104      1.00000
    266      -5.7049      1.00000
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    268      -5.6633      1.00000
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    271      -5.5092      1.00000
    272      -5.4693      1.00000
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    280      -5.1814      1.00000
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    300      -4.6576      1.00000
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    477       8.4991      0.00000
    478       8.5223      0.00000
    479       8.5646      0.00000
    480       8.5819      0.00000
    481       8.6312      0.00000
    482       8.6616      0.00000
    483       8.6965      0.00000
    484       8.7205      0.00000
    485       8.7350      0.00000
    486       8.7740      0.00000
    487       8.7923      0.00000
    488       8.8208      0.00000
    489       8.8351      0.00000
    490       8.9380      0.00000
    491       8.9570      0.00000
    492       8.9895      0.00000
    493       9.0131      0.00000
    494       9.0334      0.00000
    495       9.0762      0.00000
    496       9.0911      0.00000
    497       9.1097      0.00000
    498       9.1440      0.00000
    499       9.1654      0.00000
    500       9.1990      0.00000
    501       9.2298      0.00000
    502       9.2602      0.00000
    503       9.3070      0.00000
    504       9.3120      0.00000
    505       9.3527      0.00000
    506       9.3908      0.00000
    507       9.4240      0.00000
    508       9.4584      0.00000
    509       9.4808      0.00000
    510       9.5067      0.00000
    511       9.5502      0.00000
    512       9.5657      0.00000
    513       9.6346      0.00000
    514       9.6801      0.00000
    515       9.6900      0.00000
    516       9.7259      0.00000
    517       9.7614      0.00000
    518       9.7863      0.00000
    519       9.8458      0.00000
    520       9.8693      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
-80.008  15.890 -16.211  -0.012   0.048  -0.017  -0.010   0.043
 15.890   3.731  -6.569   0.001  -0.013   0.002   0.000  -0.012
-16.211  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.711   0.018   0.008 -63.403   0.015
  0.048  -0.013   0.017   0.018 -72.655  -0.007   0.015 -63.356
 -0.017   0.002  -0.003   0.008  -0.007 -72.705   0.007  -0.006
 -0.010   0.000  -0.002 -63.403   0.015   0.007 -55.340   0.013
  0.043  -0.012   0.007   0.015 -63.356  -0.006   0.013 -55.301
 -0.015   0.001  -0.004   0.007  -0.006 -63.398   0.006  -0.005
  0.001   0.004  -0.014   8.923   0.010   0.003   5.304   0.007
  0.055   0.010  -0.042   0.010   8.954  -0.005   0.007   5.321
 -0.005   0.003  -0.012   0.003  -0.005   8.928   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.009  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.008   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.008
  0.003  -0.001   0.001   0.007  -0.000  -0.012   0.006  -0.000
 -0.007   0.001   0.001   0.008  -0.000   0.005   0.006   0.000
 -0.014   0.006  -0.014  -0.034  -0.001  -0.000  -0.033  -0.000
 -0.012   0.015  -0.065  -0.007  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.004   0.000   0.001  -0.006  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.001  -0.001   0.002
  0.009  -0.008   0.008   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.009   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.024   0.002  -0.004
  0.004   0.001   0.000   0.003   0.001  -0.002   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -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  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.007   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.966  15.872 -16.228  -0.014   0.036  -0.016  -0.012   0.030
 15.872   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.228  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.014   0.001  -0.005 -72.660   0.004   0.006 -63.369   0.006
  0.036  -0.005  -0.021   0.004 -72.682  -0.002   0.006 -63.372
 -0.016   0.001  -0.002   0.006  -0.002 -72.658   0.005  -0.003
 -0.012   0.001  -0.005 -63.369   0.006   0.005 -55.314   0.007
  0.030  -0.003  -0.013   0.006 -63.372  -0.003   0.007 -55.305
 -0.014   0.001  -0.002   0.005  -0.003 -63.367   0.005  -0.004
 -0.004   0.002  -0.006   8.947  -0.025   0.004   5.342  -0.027
  0.010  -0.008   0.036  -0.025   8.789   0.010  -0.027   5.171
 -0.003   0.005  -0.010   0.004   0.010   8.951   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.007  -0.011  -0.002
  0.006   0.013  -0.017   0.049  -0.015  -0.002   0.046  -0.014
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.009
  0.001  -0.001   0.001   0.005  -0.000  -0.011   0.004  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.005   0.005   0.000
  0.015  -0.006  -0.024  -0.029   0.009   0.000  -0.024   0.007
  0.078  -0.022  -0.094  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.030   0.000   0.005
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.004   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.142  -0.060   0.031   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.003  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.002   0.002  -0.026  -0.036   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.000  -0.086
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.003   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.099  -0.001  -0.031  -0.144  -0.030   0.034   0.153   0.032  -0.001  -0.005  -0.001   0.002  -0.064  -0.221   0.026
  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  -0.031   0.000   2.016   0.049   0.001  -0.036  -0.052  -0.001   0.002   0.001   0.000  -0.026   0.076  -0.032  -0.018
  0.001  -0.144   0.002   0.049   2.451  -0.016  -0.052  -0.501   0.017   0.001   0.013  -0.000  -0.006  -0.072  -0.121  -0.009
  0.000  -0.030  -0.000   0.001  -0.016   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.014  -0.016   0.029   0.057
 -0.000   0.034  -0.000  -0.036  -0.052  -0.001   0.063   0.055   0.002  -0.002  -0.001  -0.000   0.028  -0.083   0.035   0.019
 -0.001   0.153  -0.002  -0.052  -0.501   0.017   0.055   0.559  -0.018  -0.001  -0.014   0.000   0.007   0.079   0.131   0.009
 -0.000   0.032   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.060  -0.000   0.000  -0.002   0.015   0.018  -0.032  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.026  -0.006  -0.014   0.028   0.007   0.015  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.064   0.000   0.076  -0.072  -0.016  -0.083   0.079   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.221   0.000  -0.032  -0.121   0.029   0.035   0.131  -0.032  -0.001  -0.003   0.001   0.000  -0.016   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.009   0.057   0.019   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.995
  0.000   0.005  -0.000   0.001  -0.004  -0.024  -0.001   0.004   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000  -0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.006  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.000   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   0.000   0.002
 -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.346  -0.001   0.039   0.377   0.001  -0.001  -0.010  -0.000  -0.003   0.070   0.220  -0.032
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.346   0.001   0.016   0.137   0.003  -0.019  -0.160  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.001  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
  0.000   0.039  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.017  -0.000
  0.000   0.377  -0.001  -0.019  -0.160  -0.002   0.023   0.186   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.129  -0.006
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.070  -0.000  -0.048  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.220  -0.002  -0.015  -0.119  -0.005   0.017   0.129   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.043  -0.008
 -0.000  -0.032   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000   0.000   0.001
  0.000  -0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   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      0.0072: real time      0.0073
    FORNL :  cpu time      0.2509: real time      0.2515
    STRESS:  cpu time      2.6098: real time      2.6169
    FORCOR:  cpu time      0.4088: real time      0.4098
    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  1028.86240  1028.86240  1028.86240
  Ewald    -321.96775 -1050.27728 -6630.72448   487.59761  -275.63174  -427.48736
  Hartree 22617.14085 21960.69503 17196.67502   426.95964  -257.61282  -386.46283
  E(xc)   -4579.22342 -4579.69391 -4579.58804     0.50472     0.04924     0.25669
  Local  -37728.54104-36330.52155-25972.09103  -925.81940   533.37970   813.80657
  n-local   431.56394   435.18557   419.17438    -3.67143    -1.45519    -3.97979
  augment  3758.10866  3755.98887  3753.29304     2.34343    -0.19352     0.44002
  Kinetic 14793.85834 14779.71471 14783.35068    11.86670     1.52037     3.37225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19802    -0.04616    -1.04803    -0.21873     0.05604    -0.05445
  in kB      -0.14260    -0.03324    -0.75473    -0.15752     0.04036    -0.03921
  external pressure =       -0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.82
      direct lattice vectors                 reciprocal lattice vectors
    13.883150048  0.032257485  0.083141327     0.071937418  0.041425529 -0.000652447
    -6.915109939 12.008340328 -0.005059715    -0.000191419  0.083165097 -0.000303107
     0.092785133  0.048789484 13.328058993    -0.000448823 -0.000226843  0.075033635

  length of vectors
    13.883436472 13.857092354 13.328471256     0.083015012  0.083165869  0.075035320


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.668E+03 0.459E+03 -.976E+03   -.668E+03 -.458E+03 0.985E+03   -.186E+00 -.849E+00 -.831E+01
   0.105E+03 -.219E+03 -.255E+03   -.948E+02 0.220E+03 0.254E+03   -.994E+01 -.810E+00 0.787E+00
   -.125E+03 -.235E+03 -.265E+03   0.129E+03 0.242E+03 0.266E+03   -.456E+01 -.797E+01 -.161E+01
   -.249E+03 0.124E+03 -.235E+03   0.242E+03 -.133E+03 0.238E+03   0.641E+01 0.901E+01 -.292E+01
   -.297E+03 -.282E+02 -.302E+03   0.286E+03 0.284E+02 0.299E+03   0.109E+02 -.188E+00 0.327E+01
   0.295E+03 -.590E+02 0.283E+03   -.304E+03 0.594E+02 -.285E+03   0.902E+01 -.397E+00 0.257E+01
   0.165E+03 -.324E+02 0.263E+03   -.173E+03 0.329E+02 -.264E+03   0.889E+01 -.500E+00 0.114E+01
   0.188E+03 0.276E+03 0.315E+03   -.182E+03 -.266E+03 -.311E+03   -.602E+01 -.958E+01 -.428E+01
   0.727E+02 0.168E+03 0.242E+03   -.685E+02 -.158E+03 -.242E+03   -.420E+01 -.981E+01 -.772E+00
   -.148E+03 -.222E+03 -.189E+03   0.142E+03 0.231E+03 0.190E+03   0.606E+01 -.851E+01 -.154E+01
   0.291E+03 0.105E+03 -.214E+03   -.287E+03 -.106E+03 0.217E+03   -.376E+01 0.470E+00 -.243E+01
   -.114E+03 -.259E+03 0.216E+03   0.118E+03 0.256E+03 -.221E+03   -.434E+01 0.373E+01 0.473E+01
   0.287E+03 -.639E+02 -.215E+03   -.286E+03 0.580E+02 0.218E+03   -.102E+01 0.593E+01 -.243E+01
   -.135E+02 -.336E+03 0.262E+03   0.255E+01 0.338E+03 -.266E+03   0.110E+02 -.123E+01 0.389E+01
   -.146E+03 -.259E+03 0.228E+03   0.156E+03 0.255E+03 -.234E+03   -.930E+01 0.405E+01 0.628E+01
   0.183E+03 -.978E+02 0.261E+03   -.193E+03 0.102E+03 -.266E+03   0.104E+02 -.443E+01 0.482E+01
   0.171E+03 -.149E+02 0.268E+03   -.171E+03 0.194E+02 -.270E+03   0.296E-01 -.449E+01 0.216E+01
   0.271E+02 -.557E+02 -.202E+03   -.304E+02 0.508E+02 0.207E+03   0.331E+01 0.492E+01 -.483E+01
   -.110E+03 0.178E+03 -.186E+03   0.109E+03 -.175E+03 0.185E+03   0.897E+00 -.375E+01 0.510E+00
   0.648E+02 -.346E+03 -.561E+01   -.631E+02 0.357E+03 0.108E+02   -.169E+01 -.114E+02 -.518E+01
   0.824E+02 0.197E+03 0.175E+03   -.813E+02 -.198E+03 -.176E+03   -.110E+01 0.417E+00 0.750E+00
   -.234E+03 0.448E+02 0.117E+03   0.232E+03 -.405E+02 -.118E+03   0.115E+01 -.436E+01 0.104E+01
   0.334E+01 -.197E+03 -.239E+03   -.239E+01 0.207E+03 0.244E+03   -.961E+00 -.107E+02 -.545E+01
   0.831E+01 0.133E+03 0.998E+02   -.944E+01 -.126E+03 -.963E+02   0.118E+01 -.660E+01 -.376E+01
   -.109E+03 0.767E+01 -.933E+02   0.107E+03 -.414E+01 0.905E+02   0.228E+01 -.368E+01 0.299E+01
   -.111E+02 -.849E+02 0.712E+02   0.974E+01 0.864E+02 -.696E+02   0.143E+01 -.150E+01 -.168E+01
   0.154E+02 0.112E+03 0.860E+02   -.187E+02 -.111E+03 -.848E+02   0.339E+01 -.144E+01 -.133E+01
   -.115E+03 0.894E+02 0.132E+03   0.117E+03 -.839E+02 -.129E+03   -.245E+01 -.574E+01 -.278E+01
   -.144E+03 0.840E+02 -.949E+01   0.139E+03 -.829E+02 0.578E+01   0.448E+01 -.124E+01 0.386E+01
   -.113E+03 0.495E+02 -.945E+02   0.108E+03 -.456E+02 0.905E+02   0.557E+01 -.409E+01 0.428E+01
   0.909E+02 -.135E+02 0.981E+02   -.907E+02 0.130E+02 -.976E+02   -.275E+00 0.436E+00 -.550E+00
   -.141E+03 -.339E+02 0.753E+02   0.141E+03 0.306E+02 -.732E+02   0.466E-01 0.342E+01 -.222E+01
   0.130E+03 0.110E+03 -.872E+02   -.131E+03 -.112E+03 0.850E+02   0.472E+00 0.217E+01 0.222E+01
   0.379E+02 -.618E+02 -.101E+03   -.386E+02 0.626E+02 0.101E+03   0.742E+00 -.898E+00 -.785E-01
   -.274E+01 0.242E+02 -.105E+03   0.649E+01 -.234E+02 0.104E+03   -.395E+01 -.893E+00 0.112E+01
   -.138E+03 -.530E+02 0.902E+02   0.138E+03 0.474E+02 -.875E+02   0.193E-01 0.584E+01 -.279E+01
   0.926E+02 0.125E+03 -.687E+02   -.898E+02 -.126E+03 0.670E+02   -.294E+01 0.184E+01 0.185E+01
   -.140E+03 0.872E+02 -.328E+03   0.156E+03 -.701E+02 0.355E+03   -.160E+02 -.171E+02 -.269E+02
   0.563E+02 0.209E+03 -.354E+03   -.482E+02 -.204E+03 0.385E+03   -.806E+01 -.476E+01 -.310E+02
   0.130E+03 -.157E+03 -.255E+03   -.140E+03 0.172E+03 0.264E+03   0.101E+02 -.152E+02 -.929E+01
   -.116E+03 0.161E+02 0.320E+03   0.114E+03 0.114E+02 -.344E+03   0.208E+01 -.276E+02 0.243E+02
   0.202E+03 -.202E+03 0.346E+03   -.212E+03 0.221E+03 -.360E+03   0.943E+01 -.192E+02 0.142E+02
   0.955E+02 -.271E+03 -.308E+03   -.108E+03 0.288E+03 0.319E+03   0.126E+02 -.166E+02 -.115E+02
   -.243E+03 -.540E+02 0.338E+03   0.239E+03 0.809E+02 -.360E+03   0.426E+01 -.270E+02 0.218E+02
   -.121E+03 -.191E+03 -.241E+03   0.970E+02 0.207E+03 0.257E+03   0.239E+02 -.159E+02 -.158E+02
   0.137E+03 -.142E+03 0.184E+03   -.162E+03 0.133E+03 -.193E+03   0.250E+02 0.940E+01 0.874E+01
   0.141E+03 -.221E+03 0.322E+03   -.149E+03 0.239E+03 -.335E+03   0.782E+01 -.184E+02 0.131E+02
   -.325E+02 0.186E+03 -.329E+03   0.406E+02 -.175E+03 0.359E+03   -.804E+01 -.112E+02 -.298E+02
   -.126E+03 0.173E+02 0.321E+03   0.127E+03 0.497E+01 -.347E+03   -.861E+00 -.224E+02 0.253E+02
   0.354E+02 0.156E+03 0.915E+00   -.562E+02 -.142E+03 0.178E+02   0.209E+02 -.144E+02 -.188E+02
   -.138E+03 0.936E+02 0.327E+03   0.125E+03 -.955E+02 -.357E+03   0.131E+02 0.184E+01 0.295E+02
   0.440E+02 0.108E+03 -.312E+03   -.637E+02 -.911E+02 0.338E+03   0.198E+02 -.166E+02 -.262E+02
   0.717E+02 0.169E+03 0.326E+03   -.520E+02 -.175E+03 -.353E+03   -.198E+02 0.602E+01 0.269E+02
   0.167E+03 0.294E+02 -.269E+03   -.167E+03 -.519E+02 0.286E+03   -.209E+00 0.226E+02 -.174E+02
   -.196E+03 0.863E+02 0.341E+03   0.182E+03 -.889E+02 -.371E+03   0.136E+02 0.261E+01 0.302E+02
   -.201E+03 -.412E+03 0.771E+02   0.211E+03 0.432E+03 -.827E+02   -.952E+01 -.204E+02 0.559E+01
   0.810E+02 -.417E+03 0.586E+02   -.675E+02 0.436E+03 -.814E+02   -.135E+02 -.195E+02 0.229E+02
   0.353E+03 0.304E+02 -.937E+02   -.380E+03 -.103E+02 0.962E+02   0.265E+02 -.202E+02 -.247E+01
   -.180E+03 0.285E+03 0.244E+02   0.200E+03 -.317E+03 -.288E+02   -.200E+02 0.324E+02 0.439E+01
   -.134E+03 -.468E+03 0.469E+02   0.136E+03 0.493E+03 -.513E+02   -.241E+01 -.253E+02 0.449E+01
   0.470E+03 -.166E+03 -.826E+02   -.493E+03 0.179E+03 0.894E+02   0.227E+02 -.132E+02 -.680E+01
   -.278E+03 0.288E+03 0.774E+02   0.298E+03 -.318E+03 -.792E+02   -.200E+02 0.306E+02 0.185E+01
   0.384E+03 -.122E+03 -.658E+02   -.408E+03 0.133E+03 0.696E+02   0.240E+02 -.113E+02 -.386E+01
   -.157E+03 0.312E+03 -.542E+02   0.156E+03 -.346E+03 0.483E+02   0.936E+00 0.345E+02 0.590E+01
   0.218E+03 -.374E+03 0.893E+01   -.228E+03 0.393E+03 -.908E+01   0.102E+02 -.188E+02 0.136E+00
   -.455E+03 0.104E+03 -.136E+03   0.479E+03 -.111E+03 0.146E+03   -.244E+02 0.681E+01 -.986E+01
   0.265E+03 -.209E+03 -.153E+02   -.264E+03 0.239E+03 0.283E+02   -.153E+01 -.300E+02 -.131E+02
   0.181E+03 -.497E+03 0.638E+02   -.192E+03 0.516E+03 -.638E+02   0.106E+02 -.190E+02 0.523E-01
   -.323E+03 -.761E+02 -.860E+02   0.356E+03 0.833E+02 0.103E+03   -.331E+02 -.720E+01 -.172E+02
   -.403E+03 0.477E+02 -.198E+03   0.432E+03 -.338E+02 0.208E+03   -.291E+02 -.139E+02 -.101E+02
   0.174E+03 0.400E+03 0.210E+03   -.202E+03 -.419E+03 -.221E+03   0.286E+02 0.184E+02 0.110E+02
   0.207E+03 0.316E+03 0.106E+03   -.239E+03 -.328E+03 -.109E+03   0.323E+02 0.120E+02 0.294E+01
   0.752E+02 0.302E+03 0.991E+02   -.100E+03 -.324E+03 -.104E+03   0.252E+02 0.218E+02 0.503E+01
   -.611E+02 -.811E+02 -.367E+03   0.393E+02 0.837E+02 0.393E+03   0.219E+02 -.259E+01 -.267E+02
   -.106E+02 -.178E+03 -.419E+03   0.214E+02 0.183E+03 0.446E+03   -.108E+02 -.423E+01 -.266E+02
   0.223E+03 0.775E+02 -.344E+03   -.221E+03 -.100E+03 0.371E+03   -.183E+01 0.228E+02 -.277E+02
   0.178E+03 0.288E+03 0.280E+03   -.165E+03 -.308E+03 -.297E+03   -.127E+02 0.198E+02 0.173E+02
   -.167E+03 -.145E+03 0.316E+03   0.187E+03 0.133E+03 -.343E+03   -.205E+02 0.119E+02 0.268E+02
   0.201E+03 0.737E+02 -.328E+03   -.200E+03 -.975E+02 0.357E+03   -.504E+00 0.239E+02 -.287E+02
   0.145E+02 0.146E+03 0.323E+03   0.696E+01 -.157E+03 -.346E+03   -.216E+02 0.102E+02 0.228E+02
   0.435E+02 -.326E+02 -.380E+03   -.403E+02 0.111E+02 0.405E+03   -.321E+01 0.217E+02 -.253E+02
   -.128E+03 -.112E+02 0.283E+03   0.122E+03 0.349E+02 -.304E+03   0.546E+01 -.238E+02 0.211E+02
   -.129E+03 -.132E+03 0.338E+03   0.149E+03 0.118E+03 -.366E+03   -.201E+02 0.144E+02 0.281E+02
   -.130E+03 -.725E+02 -.481E+03   0.139E+03 0.708E+02 0.505E+03   -.916E+01 0.167E+01 -.246E+02
   0.183E+03 0.232E+03 0.273E+03   -.172E+03 -.250E+03 -.291E+03   -.110E+02 0.181E+02 0.183E+02
   0.149E+03 0.603E+02 0.499E+03   -.153E+03 -.693E+02 -.525E+03   0.431E+01 0.901E+01 0.259E+02
   -.276E+03 0.497E+02 -.265E+03   0.282E+03 -.706E+02 0.287E+03   -.609E+01 0.210E+02 -.226E+02
   0.127E+03 0.721E+02 0.488E+03   -.133E+03 -.788E+02 -.514E+03   0.599E+01 0.673E+01 0.260E+02
   0.380E+02 -.124E+03 0.377E+03   -.526E+02 0.109E+03 -.404E+03   0.147E+02 0.145E+02 0.277E+02
   -.984E+02 0.125E+03 -.264E+03   0.119E+03 -.111E+03 0.279E+03   -.203E+02 -.146E+02 -.156E+02
   -.312E+03 -.273E+02 -.318E+03   0.322E+03 0.850E+01 0.341E+03   -.102E+02 0.188E+02 -.229E+02
   0.146E+02 -.565E+02 0.657E+02   -.956E+01 0.477E+02 -.421E+02   -.509E+01 0.883E+01 -.236E+02
   0.522E+02 -.254E+02 0.281E+02   -.465E+02 0.165E+02 -.313E+02   -.573E+01 0.896E+01 0.313E+01
   0.207E+03 0.246E+03 0.450E+02   -.221E+03 -.256E+03 -.187E+02   0.139E+02 0.999E+01 -.263E+02
   -.270E+03 -.617E+02 -.201E+02   0.279E+03 0.683E+02 -.735E+01   -.920E+01 -.657E+01 0.275E+02
   0.192E+03 0.186E+03 0.710E+02   -.201E+03 -.190E+03 -.461E+02   0.946E+01 0.457E+01 -.250E+02
   -.438E+02 0.196E+03 0.797E+02   0.369E+02 -.207E+03 -.552E+02   0.690E+01 0.112E+02 -.246E+02
   -.247E+03 -.422E+02 0.483E+02   0.269E+03 0.435E+02 -.284E+02   -.224E+02 -.131E+01 -.200E+02
   -.244E+03 -.620E+02 -.460E+02   0.252E+03 0.664E+02 0.171E+02   -.766E+01 -.442E+01 0.289E+02
   -.784E+01 -.195E+02 -.524E+00   0.129E+02 0.982E+01 0.115E+01   -.503E+01 0.975E+01 -.658E+00
   0.162E+03 0.605E+02 -.521E+02   -.155E+03 -.614E+02 0.255E+02   -.733E+01 0.837E+00 0.266E+02
   -.204E+03 0.300E+03 -.108E+02   0.218E+03 -.313E+03 0.116E+02   -.146E+02 0.132E+02 -.879E+00
   0.169E+03 0.669E+02 -.479E+02   -.164E+03 -.690E+02 0.228E+02   -.467E+01 0.211E+01 0.251E+02
   0.373E+02 -.102E+03 -.554E+02   -.351E+02 0.103E+03 0.309E+02   -.223E+01 -.119E+01 0.246E+02
   -.135E+03 0.265E+03 -.541E+02   0.142E+03 -.287E+03 0.331E+02   -.645E+01 0.223E+02 0.211E+02
   -.224E+03 0.274E+03 -.173E+02   0.236E+03 -.291E+03 0.168E+02   -.119E+02 0.165E+02 0.505E+00
   -.119E+03 -.133E+03 0.866E+02   0.118E+03 0.128E+03 -.604E+02   0.117E+01 0.511E+01 -.263E+02
   -.732E+02 -.143E+03 -.950E+02   0.738E+02 0.150E+03 0.733E+02   -.634E+00 -.737E+01 0.218E+02
   -.125E+03 -.127E+03 0.545E+02   0.124E+03 0.124E+03 -.259E+02   0.899E+00 0.253E+01 -.287E+02
 -----------------------------------------------------------------------------------------------
   -.153E+01 0.246E+02 0.139E+01   -.782E-12 0.355E-12 0.188E-12   0.174E+01 -.249E+02 -.173E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19442      9.43472     13.22203        -0.014928     -0.061376      0.040508
     -1.49429     10.51752     10.47905         0.001694      0.007890      0.029290
      5.39065      6.66684      6.05779        -0.013265      0.003008      0.030872
      1.79093      5.44188     10.34378        -0.044592      0.017103     -0.001339
      8.57440      1.54142      6.11808        -0.004714      0.028156     -0.010376
     -1.42296     10.73938      7.31245        -0.015065     -0.024210      0.034807
      5.38574      6.62792      2.87558        -0.003729     -0.043360      0.003948
      1.55030      5.47918      7.23475         0.009456      0.033339     -0.009866
      8.53125      1.39372      3.01230        -0.000472      0.024420     -0.018249
     -1.43124      2.69157      1.58488         0.025409     -0.011957     -0.000966
     -1.38395      5.42770     10.48598        -0.008591      0.015422      0.004873
      3.01268      8.21964      7.15586        -0.007428      0.005204      0.037061
      5.42604      1.56043      6.23610         0.006936      0.014193      0.048282
     10.89641      0.20012     11.79154        -0.003466     -0.004569     -0.004862
     10.02371      4.15717      2.78832         0.045367     -0.004244     -0.008337
     -2.91121      8.11914      7.15366         0.018217     -0.039329     -0.028280
      4.07252      3.92819      2.80280         0.010493     -0.020988     -0.040690
      5.29111      9.39848      1.65991         0.027053     -0.001910      0.051048
     -3.66636     11.90784      1.52924        -0.011316      0.007266      0.032290
      1.49785     10.81197     10.64036        -0.010673      0.004881      0.032438
      8.52530      9.29476     11.84101         0.026248      0.006952      0.000733
      1.74561      2.77600     11.76029         0.024755     -0.002982     -0.037079
      8.42718      6.71482      6.24267        -0.009558      0.035466     -0.031103
     -1.49735      5.34711      7.30194         0.002348     -0.053947     -0.009992
      8.45561      9.31340      1.63352         0.022017      0.021093      0.019870
     -3.75137     12.00586     11.72341        -0.030036      0.030178     -0.007948
      5.48919      1.21450      3.02095        -0.003884     -0.000572     -0.021279
      5.44676      9.44259     11.76350         0.058526     -0.013746     -0.003862
      3.17606      8.15628     10.39458         0.019122     -0.022241     -0.034916
     10.12625      4.11956      6.05053        -0.012775      0.035761      0.053550
     -1.26460      2.65223     11.69326         0.016334     -0.005657     -0.019709
      1.57892     10.88947      7.38725        -0.001970     -0.021217      0.015989
     -3.00377      7.96494     10.40946        -0.008010      0.023894     -0.006772
      1.59986      2.55111      1.66554         0.014910     -0.004707     -0.067595
     10.86295      0.12950      1.71489        -0.017729      0.006180      0.018442
      8.38036      6.71479      2.96728        -0.008447      0.020655      0.049955
      3.82751      4.10866      6.03143         0.038556     -0.020644      0.016742
     11.66375      1.26561      2.32196         0.007042      0.009518      0.005536
     -2.23155      9.16148     11.06046         0.003428      0.012870      0.005835
      0.27488      5.84488     10.63639         0.007648     -0.011540      0.002582
     -1.91848      6.66280      6.72295        -0.001557      0.029622     -0.036786
      1.82482      6.98529      6.83366        -0.002256     -0.035704     -0.011810
      7.10101      1.99840      6.46261         0.012135     -0.009169      0.012820
      4.94419     10.77649     11.28780        -0.013295      0.014809     -0.036177
      7.02954      9.67630      1.97856        -0.010008      0.008819      0.021109
     -4.80714     10.90872     11.55577         0.031111      0.007088     -0.001262
      8.85688      2.87789      2.58691        -0.005797     -0.002568     -0.025379
      4.55505      5.32216      6.63504        -0.002641     -0.001932      0.004065
      5.06402      2.53223      2.38277        -0.006757     -0.013110     -0.026772
      2.26756      9.19524     11.03890        -0.028828      0.000397      0.015516
      0.17048     10.82527      6.76845         0.005523      0.008037     -0.017108
      9.25963      5.16828      6.68548         0.011635     -0.018343      0.020912
      0.14387      2.57234     11.08984        -0.026876      0.008102     -0.008734
      2.17301      1.16489      2.00462        -0.015778      0.031257      0.031369
      6.98531      6.66604      2.33319        -0.016885      0.016239     -0.001113
     11.52833      4.06673      2.05902        -0.021820      0.007584      0.005208
     -2.55561     11.73417     10.78055        -0.021027     -0.012711     -0.006281
     -1.87914      4.01103     11.34719        -0.012785     -0.038559      0.024153
     -2.27731      4.17088      6.56506         0.009738      0.015798     -0.005734
      4.49791      7.93616      6.38162        -0.006782      0.013972      0.034799
      4.88766      0.17409      7.07619         0.004075     -0.001248      0.001227
      4.61789      8.28567     11.03736        -0.000443     -0.021839     -0.020017
      4.75286      8.02258      2.48402        -0.021946      0.005978     -0.004696
      4.73929      0.03635      2.40937         0.043015      0.017424      0.010601
     -4.50120      7.96474      6.65127        -0.007480     -0.020543     -0.004373
      2.40346      4.22504     11.14466        -0.001532      0.004782      0.002397
      2.44443      3.63785      2.31206        -0.007696      0.017899      0.006097
      9.33286      0.07968     11.20814         0.009026      0.029475      0.009275
      8.96415      8.14410      2.57337         0.001399      0.029029      0.003943
      9.08573      0.27918      7.04352         0.016039     -0.005851     -0.016369
      2.31381      4.33332      6.32295        -0.013639      0.024492     -0.010327
     -4.47015      8.13631     10.79281         0.022800     -0.023569     -0.016747
      9.37749      0.26501      2.17918         0.036310     -0.033229     -0.040369
      0.19445      2.64463      2.22116        -0.002543      0.000848      0.016628
     -0.12171     10.72130     11.21488         0.007214     -0.010277      0.003435
     -2.45498      6.69539     11.02632        -0.018590      0.016630      0.007799
     -0.02601      5.03955      6.95977         0.033446      0.017187     -0.011518
      2.44184      9.82912      6.74288        -0.012720      0.019730     -0.014977
      4.31438      2.85007      6.71191        -0.012252      0.009649      0.001515
      6.87055      9.18254     11.31756        -0.020790      0.022530      0.002609
      4.45692     10.80410      2.22752        -0.006263      0.026926      0.022712
      2.62170      1.33514     11.30063         0.013011     -0.051122     -0.012909
      9.26193      5.68835      2.32398         0.034873     -0.024036     -0.006479
      6.80331      6.62858      6.76397         0.004003     -0.018733      0.014937
      6.98287      0.97049      2.68946        -0.027469     -0.005762     -0.044096
     -2.08542      9.50860      6.58226        -0.013364     -0.011458     -0.010986
      2.75469      6.74459     10.78105        -0.029049     -0.008742      0.024813
      4.71815      5.37094      2.17789         0.022505      0.006536      0.019263
     11.76275      1.57961     11.17271         0.008033      0.015521      0.010073
     -4.46034     10.39458      1.85977        -0.035922     -0.035494      0.001375
      9.68452      2.71047      6.50377        -0.001741     -0.043172      0.012303
     -1.17068      2.47574     13.19758        -0.007802      0.003083     -0.006382
     -1.33186     10.42049      8.90061         0.000909      0.001602     -0.043930
     -1.75448      5.16612      8.77113         0.013766      0.004969     -0.003292
      3.30734      8.31363      8.91025        -0.021721      0.019281      0.028949
      5.27618      1.24489      4.51543         0.023906      0.023192     -0.000483
      5.29100      9.22388     13.24873         0.012576      0.035107     -0.001657
     -3.22403     12.01219     13.15205        -0.029168      0.021729      0.008413
     10.24190      4.22590      4.56787        -0.027456     -0.003918     -0.059973
      5.50499      6.42167      4.46661         0.016026      0.004811     -0.030834
     -2.80163      7.99687      8.92125         0.005093      0.001527      0.014217
      1.97975      5.19398      8.74962        -0.007363      0.003028      0.001094
      4.01287      4.01121      4.54586         0.019568      0.012436     -0.036389
     10.90816      0.16240      0.20643        -0.005207     -0.008754      0.002964
      8.57754      8.81379      0.20147        -0.013581      0.005657      0.018054
      8.80531      1.11941      4.58513        -0.027862      0.012550      0.000692
      1.51994     10.74406      8.87953         0.001273     -0.026497     -0.027914
      1.62432      2.74626      0.15696        -0.008418     -0.051248      0.055827
      8.36845      6.64595      4.45821         0.001188     -0.031998     -0.040722
 -----------------------------------------------------------------------------------
    total drift:                                0.211406     -0.293999     -0.341223


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.12954559 eV

  energy  without entropy=    -1006.12954559  energy(sigma->0) =    -1006.12954559
 
 d Force = 0.7514458E-02[-0.334E-03, 0.154E-01]  d Energy = 0.8716919E-02-0.120E-02
 d Force =-0.7024818E+01[-0.711E+01,-0.694E+01]  d Ewald  =-0.8599035E+01 0.157E+01


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


    POTLOK:  cpu time      2.2762: real time      2.2824


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


 stress matrix after NEB project (eV)
     -0.19802     -0.21868     -0.05445
     -0.21873     -0.04616      0.05772
     -0.05363      0.05604     -1.04803
  FORCES: max atom, RMS     0.076248    0.037459
  FORCE total and by dimension    0.391083    0.067595
  Stress total and by dimension    1.116998    1.048030


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


    WAVPRE:  cpu time      0.0188: real time      0.0189
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      43044.91 KBytes
  max/ min on nodes  :       1530.45        928.49

    ORTHCH:  cpu time      0.1668: real time      0.1672
    POTLOK:  cpu time      2.3664: real time      2.3724
    EDDIAG:  cpu time      0.4628: real time      0.4642
     LOOP+:  cpu time    939.9740: real time    942.4873


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.7821: real time      2.7896
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7891: real time      2.7966

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) : 0.1705023E-01  (-0.3472408E+00)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974767 magnetization      -0.0061195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61773.52479601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02839960
  PAW double counting   =     84676.50708517   -92110.02863244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.32600099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11249533 eV

  energy without entropy =    -1006.11249533  energy(sigma->0) =    -1006.11249533


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




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


    TRIAL :  cpu time      3.0374: real time      3.0454
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0387: real time      3.0469

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1957926E-01  (-0.1957926E-01)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974767 magnetization      -0.0061195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61773.52479601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02839960
  PAW double counting   =     84676.50708517   -92110.02863244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34558025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13207459 eV

  energy without entropy =    -1006.13207459  energy(sigma->0) =    -1006.13207459


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




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


    TRIAL :  cpu time      3.2475: real time      3.2561
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2486: real time      3.2576

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1459432E-02  (-0.1459430E-02)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974767 magnetization      -0.0061195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61773.52479601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02839960
  PAW double counting   =     84676.50708517   -92110.02863244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34703968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13353402 eV

  energy without entropy =    -1006.13353402  energy(sigma->0) =    -1006.13353402


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




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


    TRIAL :  cpu time      3.0770: real time      3.0853
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0783: real time      3.0867

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1361541E-03  (-0.1361571E-03)
 number of electron     771.0000212 magnetization       1.0000001
 augmentation part      164.1974767 magnetization      -0.0061195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61773.52479601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02839960
  PAW double counting   =     84676.50708517   -92110.02863244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34717584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13367018 eV

  energy without entropy =    -1006.13367018  energy(sigma->0) =    -1006.13367018


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.0926: real time      3.1009
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      3.2381: real time      3.2470

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2817842E-04  (-0.2817578E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2078190 magnetization      -0.0056119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61773.52479601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.02839960
  PAW double counting   =     84676.50708517   -92110.02863244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.34720401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13369835 eV

  energy without entropy =    -1006.13369835  energy(sigma->0) =    -1006.13369835


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4397: real time      0.4410
    SETDIJ:  cpu time      1.8497: real time      1.8543
    TRIAL :  cpu time      1.8124: real time      1.8176
    CORREC:  cpu time      3.0983: real time      3.1066
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.3390: real time      7.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8416796E-02  (-0.9467093E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2156137 magnetization      -0.0054139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61749.72034545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67899709
  PAW double counting   =     84717.98775405   -92152.63835980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.66477680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12528156 eV

  energy without entropy =    -1006.12528156  energy(sigma->0) =    -1006.12528156


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4221
    SETDIJ:  cpu time      1.8591: real time      1.8639
    TRIAL :  cpu time      1.8204: real time      1.8255
    CORREC:  cpu time     12.9460: real time     12.9808
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time     17.1859: real time     17.2326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9323476E-03  (-0.2577279E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2293720 magnetization      -0.0049567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61751.61934618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76507260
  PAW double counting   =     84718.86480605   -92154.20578049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.16241523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12621391 eV

  energy without entropy =    -1006.12621391  energy(sigma->0) =    -1006.12621391


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4228
    SETDIJ:  cpu time      1.8777: real time      1.8826
    TRIAL :  cpu time      1.6893: real time      1.6941
    CORREC:  cpu time      3.1661: real time      3.1744
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2936: real time      7.3134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249356E-02  (-0.9215521E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2350944 magnetization      -0.0056297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61765.63194677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68739263
  PAW double counting   =     84693.44751605   -92127.48183696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.38003755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12746326 eV

  energy without entropy =    -1006.12746326  energy(sigma->0) =    -1006.12746326


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4228
    SETDIJ:  cpu time      1.8608: real time      1.8657
    TRIAL :  cpu time      1.7140: real time      1.7189
    CORREC:  cpu time      3.1507: real time      3.1592
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.2920: real time      7.3120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9254430E-03  (-0.8621492E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2515358 magnetization      -0.0062029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61763.69342254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58457490
  PAW double counting   =     84693.64563210   -92127.67782394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.21879858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12838871 eV

  energy without entropy =    -1006.12838871  energy(sigma->0) =    -1006.12838871


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4500
    SETDIJ:  cpu time      1.8602: real time      1.8650
    TRIAL :  cpu time      1.7603: real time      1.7650
    CORREC:  cpu time      3.1288: real time      3.1376
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.3481: real time      7.3682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8312797E-03  (-0.2834813E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2489485 magnetization      -0.0059836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61762.56773413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49272108
  PAW double counting   =     84696.77160866   -92131.74481399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.31245095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12921999 eV

  energy without entropy =    -1006.12921999  energy(sigma->0) =    -1006.12921999


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4419
    SETDIJ:  cpu time      1.9207: real time      1.9257
    TRIAL :  cpu time      1.8050: real time      1.8101
    CORREC:  cpu time      3.2075: real time      3.2161
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.5129: real time      7.5333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169457E-03  (-0.1233588E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2405795 magnetization      -0.0057411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.69987500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43364613
  PAW double counting   =     84698.37403623   -92133.34318723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.12550641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12943693 eV

  energy without entropy =    -1006.12943693  energy(sigma->0) =    -1006.12943693


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.9018: real time      1.9067
    TRIAL :  cpu time      1.6863: real time      1.6908
    CORREC:  cpu time      3.1704: real time      3.1788
    CHARGE:  cpu time      0.1526: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.3321: real time      7.3524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6551013E-04  (-0.9079958E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2313223 magnetization      -0.0055678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.04846498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39391080
  PAW double counting   =     84699.32349639   -92134.00741457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.02247941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12950244 eV

  energy without entropy =    -1006.12950244  energy(sigma->0) =    -1006.12950244


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4830
    SETDIJ:  cpu time      1.8541: real time      1.8589
    TRIAL :  cpu time      1.7294: real time      1.7342
    CORREC:  cpu time      3.1528: real time      3.1612
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.3702: real time      7.3900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4482827E-04  (-0.4753689E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2286768 magnetization      -0.0057247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.75474075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37041202
  PAW double counting   =     84700.53382530   -92135.00313836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.50735481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12954727 eV

  energy without entropy =    -1006.12954727  energy(sigma->0) =    -1006.12954727


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4520
    SETDIJ:  cpu time      1.8495: real time      1.8543
    TRIAL :  cpu time      1.8190: real time      1.8242
    CORREC:  cpu time      3.1644: real time      3.1728
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4218: real time      7.4421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4789657E-04  (-0.9015250E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2205488 magnetization      -0.0060169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.71138826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36711861
  PAW double counting   =     84700.66505194   -92135.09793635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.58389044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12959517 eV

  energy without entropy =    -1006.12959517  energy(sigma->0) =    -1006.12959517


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4214
    SETDIJ:  cpu time      1.8916: real time      1.8965
    TRIAL :  cpu time      1.7821: real time      1.7872
    CORREC:  cpu time      3.2443: real time      3.2529
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4773: real time      7.4981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8838996E-04  (-0.9823030E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2116858 magnetization      -0.0060238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.53666234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35520493
  PAW double counting   =     84700.95953899   -92135.28876669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.85044778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12968356 eV

  energy without entropy =    -1006.12968356  energy(sigma->0) =    -1006.12968356


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4244
    SETDIJ:  cpu time      1.8721: real time      1.8769
    TRIAL :  cpu time      1.6865: real time      1.6914
    CORREC:  cpu time      3.1349: real time      3.1434
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2627: real time      7.2826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9806649E-04  (-0.8940955E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2056739 magnetization      -0.0057605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.31078866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34043635
  PAW double counting   =     84700.99884788   -92135.23529092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.15443561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12978162 eV

  energy without entropy =    -1006.12978162  energy(sigma->0) =    -1006.12978162


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4397: real time      0.4409
    SETDIJ:  cpu time      1.9029: real time      1.9078
    TRIAL :  cpu time      1.7255: real time      1.7301
    CORREC:  cpu time      3.1446: real time      3.1529
    CHARGE:  cpu time      0.1372: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3509: real time      7.3711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9261126E-04  (-0.6958322E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2043070 magnetization      -0.0055178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.13080681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32986320
  PAW double counting   =     84700.48821242   -92134.66696388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.38162850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12987423 eV

  energy without entropy =    -1006.12987423  energy(sigma->0) =    -1006.12987423


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.9015: real time      1.9064
    TRIAL :  cpu time      1.7850: real time      1.7901
    CORREC:  cpu time      3.1862: real time      3.1947
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4751: real time      7.4953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5728430E-04  (-0.5714040E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2040932 magnetization      -0.0054678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.16093231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33426827
  PAW double counting   =     84699.14519770   -92133.28707732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.39283720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12993152 eV

  energy without entropy =    -1006.12993152  energy(sigma->0) =    -1006.12993152


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4262: real time      0.4275
    SETDIJ:  cpu time      1.9094: real time      1.9141
    TRIAL :  cpu time      1.7785: real time      1.7836
    CORREC:  cpu time      3.1889: real time      3.1993
    CHARGE:  cpu time      0.1483: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.4523: real time      7.4749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5969980E-04  (-0.2024773E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037059 magnetization      -0.0056080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.37946716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35129176
  PAW double counting   =     84697.34424528   -92131.41123262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26627782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12999122 eV

  energy without entropy =    -1006.12999122  energy(sigma->0) =    -1006.12999122


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4377
    SETDIJ:  cpu time      1.8767: real time      1.8816
    TRIAL :  cpu time      1.6923: real time      1.6972
    CORREC:  cpu time      3.1516: real time      3.1600
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3006: real time      7.3202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553928E-04  (-0.1259999E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2032526 magnetization      -0.0057478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.55411733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36313824
  PAW double counting   =     84696.79631122   -92130.79887509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.16791314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13000676 eV

  energy without entropy =    -1006.13000676  energy(sigma->0) =    -1006.13000676


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.8684: real time      1.8732
    TRIAL :  cpu time      1.8566: real time      1.8619
    CORREC:  cpu time      3.1590: real time      3.1674
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.4831: real time      7.5035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4132613E-05  (-0.8890684E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2030750 magnetization      -0.0057859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.73158113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37460993
  PAW double counting   =     84696.48413071   -92130.42569027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.06292946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13001089 eV

  energy without entropy =    -1006.13001089  energy(sigma->0) =    -1006.13001089


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4456
    SETDIJ:  cpu time      1.8747: real time      1.8796
    TRIAL :  cpu time      1.7759: real time      1.7805
    CORREC:  cpu time      3.2487: real time      3.2576
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4822: real time      7.5027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4617264E-05  (-0.6210597E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2030438 magnetization      -0.0058091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.84397460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38148348
  PAW double counting   =     84696.42884480   -92130.34303569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.98478283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13001551 eV

  energy without entropy =    -1006.13001551  energy(sigma->0) =    -1006.13001551


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8841: real time      1.8889
    TRIAL :  cpu time      1.8021: real time      1.8073
    CORREC:  cpu time      3.2553: real time      3.2641
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.5072: real time      7.5277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3730194E-05  (-0.4775948E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2031072 magnetization      -0.0058230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61760.94853664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38787799
  PAW double counting   =     84696.37875547   -92130.27159936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.90796604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13001924 eV

  energy without entropy =    -1006.13001924  energy(sigma->0) =    -1006.13001924


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4400: real time      0.4413
    SETDIJ:  cpu time      1.8446: real time      1.8494
    TRIAL :  cpu time      1.6867: real time      1.6914
    CORREC:  cpu time      3.1477: real time      3.1565
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.2629: real time      7.2827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2941422E-05  (-0.3765142E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2032138 magnetization      -0.0058318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.03747180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39328430
  PAW double counting   =     84696.34128546   -92130.21913791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.83943156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002218 eV

  energy without entropy =    -1006.13002218  energy(sigma->0) =    -1006.13002218


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8788: real time      1.8837
    TRIAL :  cpu time      1.7177: real time      1.7225
    CORREC:  cpu time      3.1572: real time      3.1656
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3491: real time      7.3689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2295012E-05  (-0.3016345E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2033361 magnetization      -0.0058373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.11245231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39781787
  PAW double counting   =     84696.31472996   -92130.18172779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.77984154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002447 eV

  energy without entropy =    -1006.13002447  energy(sigma->0) =    -1006.13002447


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4492
    SETDIJ:  cpu time      1.8610: real time      1.8656
    TRIAL :  cpu time      1.7470: real time      1.7520
    CORREC:  cpu time      3.2376: real time      3.2461
    CHARGE:  cpu time      0.1376: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4320: real time      7.4524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1813518E-05  (-0.2430073E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2034556 magnetization      -0.0058411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.17608901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40163385
  PAW double counting   =     84696.29785508   -92130.15681939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.72805615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002629 eV

  energy without entropy =    -1006.13002629  energy(sigma->0) =    -1006.13002629


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4231
    SETDIJ:  cpu time      1.9269: real time      1.9319
    TRIAL :  cpu time      1.7748: real time      1.7798
    CORREC:  cpu time      3.2374: real time      3.2461
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.5081: real time      7.5286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394103E-05  (-0.1992163E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2035634 magnetization      -0.0058437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.22963506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40482195
  PAW double counting   =     84696.28865611   -92130.14140666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.68391335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002768 eV

  energy without entropy =    -1006.13002768  energy(sigma->0) =    -1006.13002768


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4517
    SETDIJ:  cpu time      1.8586: real time      1.8632
    TRIAL :  cpu time      1.6844: real time      1.6892
    CORREC:  cpu time      3.1942: real time      3.2026
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.3349: real time      7.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091132E-05  (-0.1660465E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2036561 magnetization      -0.0058457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.27505294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40750525
  PAW double counting   =     84696.28559761   -92130.13326288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.64626514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002877 eV

  energy without entropy =    -1006.13002877  energy(sigma->0) =    -1006.13002877


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      1.8527: real time      1.8575
    TRIAL :  cpu time      1.8856: real time      1.8909
    CORREC:  cpu time      3.1591: real time      3.1676
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4935: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8916832E-06  (-0.1375213E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037294 magnetization      -0.0058474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.31394900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40978418
  PAW double counting   =     84696.28752224   -92130.13085796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.61397846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002966 eV

  energy without entropy =    -1006.13002966  energy(sigma->0) =    -1006.13002966


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.8636: real time      1.8684
    TRIAL :  cpu time      1.7781: real time      1.7832
    CORREC:  cpu time      3.2483: real time      3.2569
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4554: real time      7.4756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6994087E-06  (-0.1138986E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037827 magnetization      -0.0058486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.34673693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41168852
  PAW double counting   =     84696.29335407   -92130.13291084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.58687452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003036 eV

  energy without entropy =    -1006.13003036  energy(sigma->0) =    -1006.13003036


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4224
    SETDIJ:  cpu time      1.8879: real time      1.8928
    TRIAL :  cpu time      1.7623: real time      1.7671
    CORREC:  cpu time      3.2559: real time      3.2686
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.4761: real time      7.5000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5209149E-06  (-0.9454705E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2038175 magnetization      -0.0058497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.37414200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41326627
  PAW double counting   =     84696.30195403   -92130.13812792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.56443060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003088 eV

  energy without entropy =    -1006.13003088  energy(sigma->0) =    -1006.13003088


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8862: real time      1.8911
    TRIAL :  cpu time      1.6878: real time      1.6926
    CORREC:  cpu time      3.1278: real time      3.1362
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.3004: real time      7.3206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3624591E-06  (-0.7952321E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2038367 magnetization      -0.0058507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.39689720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41456517
  PAW double counting   =     84696.31218035   -92130.14525991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.54606900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003125 eV

  energy without entropy =    -1006.13003125  energy(sigma->0) =    -1006.13003125


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4428
    SETDIJ:  cpu time      1.8684: real time      1.8732
    TRIAL :  cpu time      1.7406: real time      1.7453
    CORREC:  cpu time      3.1660: real time      3.1745
    CHARGE:  cpu time      0.1378: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334564E-06  (-0.6814539E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2038436 magnetization      -0.0058517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.41590091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41564173
  PAW double counting   =     84696.32315432   -92130.15335318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.53102278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003148 eV

  energy without entropy =    -1006.13003148  energy(sigma->0) =    -1006.13003148


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4273
    SETDIJ:  cpu time      1.8733: real time      1.8781
    TRIAL :  cpu time      1.7454: real time      1.7503
    CORREC:  cpu time      3.2064: real time      3.2149
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3899: real time      7.4096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1325825E-06  (-0.5979374E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2038411 magnetization      -0.0058526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.43197802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41654663
  PAW double counting   =     84696.33431997   -92130.16180001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.51856952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003161 eV

  energy without entropy =    -1006.13003161  energy(sigma->0) =    -1006.13003161


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8582: real time      1.8630
    TRIAL :  cpu time      1.8326: real time      1.8378
    CORREC:  cpu time      3.2174: real time      3.2259
    CHARGE:  cpu time      0.1575: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.4918: real time      7.5121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5864422E-07  (-0.5362913E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2038314 magnetization      -0.0058536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.44586883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41732422
  PAW double counting   =     84696.34546627   -92130.17034847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.50805420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003167 eV

  energy without entropy =    -1006.13003167  energy(sigma->0) =    -1006.13003167


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8858: real time      1.8907
    TRIAL :  cpu time      1.6878: real time      1.6926
    CORREC:  cpu time      3.1378: real time      3.1461
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.3250: real time      7.3448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8207280E-08  (-0.4879640E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2038156 magnetization      -0.0058547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.45811878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41800681
  PAW double counting   =     84696.35653507   -92130.17890394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.49900018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003168 eV

  energy without entropy =    -1006.13003168  energy(sigma->0) =    -1006.13003168


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8872: real time      1.8921
    TRIAL :  cpu time      1.7911: real time      1.7962
    CORREC:  cpu time      3.2266: real time      3.2352
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4944: real time      7.5146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2744491E-07  (-0.4460666E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037947 magnetization      -0.0058558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.46908313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41861545
  PAW double counting   =     84696.36747907   -92130.18739366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.49109872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003165 eV

  energy without entropy =    -1006.13003165  energy(sigma->0) =    -1006.13003165


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4252
    SETDIJ:  cpu time      1.8622: real time      1.8670
    TRIAL :  cpu time      1.7684: real time      1.7732
    CORREC:  cpu time      3.2357: real time      3.2445
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4292: real time      7.4492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5910988E-07  (-0.4105074E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037694 magnetization      -0.0058570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.47895000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41916154
  PAW double counting   =     84696.37819096   -92130.19570410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.48417934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003159 eV

  energy without entropy =    -1006.13003159  energy(sigma->0) =    -1006.13003159


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4253: real time      0.4264
    SETDIJ:  cpu time      1.8832: real time      1.8881
    TRIAL :  cpu time      1.7787: real time      1.7837
    CORREC:  cpu time      3.3286: real time      3.3374
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.5830: real time      7.6034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8512870E-07  (-0.3796663E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037405 magnetization      -0.0058583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.48790131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41965587
  PAW double counting   =     84696.38862698   -92130.20378418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.47807822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003151 eV

  energy without entropy =    -1006.13003151  energy(sigma->0) =    -1006.13003151


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4674
    SETDIJ:  cpu time      1.8553: real time      1.8601
    TRIAL :  cpu time      1.6859: real time      1.6904
    CORREC:  cpu time      3.1099: real time      3.1185
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2556: real time      7.2754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1076260E-06  (-0.3536888E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2037086 magnetization      -0.0058596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.49607339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42010649
  PAW double counting   =     84696.39874892   -92130.21159009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.47267266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003140 eV

  energy without entropy =    -1006.13003140  energy(sigma->0) =    -1006.13003140


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      1.8674: real time      1.8723
    TRIAL :  cpu time      1.7034: real time      1.7083
    CORREC:  cpu time      3.1742: real time      3.1827
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3270: real time      7.3469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1260778E-06  (-0.3308385E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2036741 magnetization      -0.0058609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.50360305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42052132
  PAW double counting   =     84696.40856392   -92130.21912311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.46783970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003127 eV

  energy without entropy =    -1006.13003127  energy(sigma->0) =    -1006.13003127


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4276
    SETDIJ:  cpu time      1.8693: real time      1.8741
    TRIAL :  cpu time      1.7329: real time      1.7380
    CORREC:  cpu time      3.1951: real time      3.2036
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3624: real time      7.3823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1420995E-06  (-0.3108275E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2036374 magnetization      -0.0058622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.51058063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42090560
  PAW double counting   =     84696.41806820   -92130.22637648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.46349716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003113 eV

  energy without entropy =    -1006.13003113  energy(sigma->0) =    -1006.13003113


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4241: real time      0.4254
    SETDIJ:  cpu time      1.8934: real time      1.8984
    TRIAL :  cpu time      1.7646: real time      1.7696
    CORREC:  cpu time      3.2230: real time      3.2316
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4434: real time      7.4640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1551671E-06  (-0.2929731E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2035989 magnetization      -0.0058636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.51708647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42126387
  PAW double counting   =     84696.42728489   -92130.23336810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.45957451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003098 eV

  energy without entropy =    -1006.13003098  energy(sigma->0) =    -1006.13003098


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4487
    SETDIJ:  cpu time      1.8552: real time      1.8600
    TRIAL :  cpu time      1.7008: real time      1.7057
    CORREC:  cpu time      3.1178: real time      3.1262
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2596: real time      7.2794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1655280E-06  (-0.2774534E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2035589 magnetization      -0.0058649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.52317946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42159946
  PAW double counting   =     84696.43621821   -92130.24010037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.45601799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003081 eV

  energy without entropy =    -1006.13003081  energy(sigma->0) =    -1006.13003081


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4243
    SETDIJ:  cpu time      1.8691: real time      1.8738
    TRIAL :  cpu time      1.7523: real time      1.7573
    CORREC:  cpu time      3.2168: real time      3.2254
    CHARGE:  cpu time      0.1379: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4003: real time      7.4207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1731969E-06  (-0.2631033E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2035178 magnetization      -0.0058662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.52892332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42191595
  PAW double counting   =     84696.44489249   -92130.24659679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.45276830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003064 eV

  energy without entropy =    -1006.13003064  energy(sigma->0) =    -1006.13003064


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.8599: real time      1.8647
    TRIAL :  cpu time      1.7406: real time      1.7456
    CORREC:  cpu time      3.1525: real time      3.1609
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3126: real time      7.3326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1793087E-06  (-0.2504177E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2034759 magnetization      -0.0058675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.53435211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42221525
  PAW double counting   =     84696.45330557   -92130.25285906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.44978945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003046 eV

  energy without entropy =    -1006.13003046  energy(sigma->0) =    -1006.13003046


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4262
    SETDIJ:  cpu time      1.8923: real time      1.8972
    TRIAL :  cpu time      1.7196: real time      1.7245
    CORREC:  cpu time      3.4460: real time      3.4551
    CHARGE:  cpu time      0.1478: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.6322: real time      7.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1830776E-06  (-0.2392054E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2034336 magnetization      -0.0058687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.53950813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42249969
  PAW double counting   =     84696.46147750   -92130.25890903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.44703965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003028 eV

  energy without entropy =    -1006.13003028  energy(sigma->0) =    -1006.13003028


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8473: real time      1.8521
    TRIAL :  cpu time      1.6820: real time      1.6869
    CORREC:  cpu time      3.1614: real time      3.1697
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2544: real time      7.2741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1845619E-06  (-0.2291920E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2033909 magnetization      -0.0058699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.54442808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42277131
  PAW double counting   =     84696.46941294   -92130.26475197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.44448363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13003009 eV

  energy without entropy =    -1006.13003009  energy(sigma->0) =    -1006.13003009


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4220
    SETDIJ:  cpu time      1.8735: real time      1.8783
    TRIAL :  cpu time      1.7931: real time      1.7983
    CORREC:  cpu time      3.1466: real time      3.1551
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3742: real time      7.3942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1846056E-06  (-0.2205740E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2033482 magnetization      -0.0058710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.54914108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42303169
  PAW double counting   =     84696.47710408   -92130.27038025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.44209368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002991 eV

  energy without entropy =    -1006.13002991  energy(sigma->0) =    -1006.13002991


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4285
    SETDIJ:  cpu time      1.8756: real time      1.8805
    TRIAL :  cpu time      1.7704: real time      1.7752
    CORREC:  cpu time      3.1604: real time      3.1697
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.3809: real time      7.4014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1830049E-06  (-0.2130050E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2033055 magnetization      -0.0058720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.55367864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42328253
  PAW double counting   =     84696.48459479   -92130.27583652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43984123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002972 eV

  energy without entropy =    -1006.13002972  energy(sigma->0) =    -1006.13002972


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4665: real time      0.4676
    SETDIJ:  cpu time      1.8654: real time      1.8703
    TRIAL :  cpu time      1.7858: real time      1.7910
    CORREC:  cpu time      3.3123: real time      3.3211
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.5919: real time      7.6123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1802400E-06  (-0.2058755E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2032630 magnetization      -0.0058730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.55806444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42352512
  PAW double counting   =     84696.49190857   -92130.28114338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43770475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002954 eV

  energy without entropy =    -1006.13002954  energy(sigma->0) =    -1006.13002954


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4284: real time      0.4297
    SETDIJ:  cpu time      1.8433: real time      1.8481
    TRIAL :  cpu time      1.7659: real time      1.7706
    CORREC:  cpu time      3.1199: real time      3.1283
    CHARGE:  cpu time      0.1368: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2953: real time      7.3154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1757871E-06  (-0.1996121E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2032207 magnetization      -0.0058740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.56230858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42375998
  PAW double counting   =     84696.49905754   -92130.28631408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43567356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002937 eV

  energy without entropy =    -1006.13002937  energy(sigma->0) =    -1006.13002937


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




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.8698: real time      1.8747
    TRIAL :  cpu time      1.7505: real time      1.7555
    CORREC:  cpu time      3.2440: real time      3.2526
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4223: real time      7.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1707376E-06  (-0.1938279E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2031788 magnetization      -0.0058750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.56643096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42398816
  PAW double counting   =     84696.50606709   -92130.29137248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43373035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002920 eV

  energy without entropy =    -1006.13002920  energy(sigma->0) =    -1006.13002920


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




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4242
    SETDIJ:  cpu time      1.8702: real time      1.8750
    TRIAL :  cpu time      1.7625: real time      1.7675
    CORREC:  cpu time      3.1672: real time      3.1755
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.3761: real time      7.3959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1669541E-06  (-0.1892024E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2031370 magnetization      -0.0058760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.57043941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42421007
  PAW double counting   =     84696.51294207   -92130.29632317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43186793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002903 eV

  energy without entropy =    -1006.13002903  energy(sigma->0) =    -1006.13002903


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




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4598
    SETDIJ:  cpu time      1.8575: real time      1.8623
    TRIAL :  cpu time      1.7037: real time      1.7083
    CORREC:  cpu time      3.1714: real time      3.1802
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.3404: real time      7.3605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1600856E-06  (-0.1852288E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2030955 magnetization      -0.0058770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.57436105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42442719
  PAW double counting   =     84696.51972161   -92130.30119879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43006717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002887 eV

  energy without entropy =    -1006.13002887  energy(sigma->0) =    -1006.13002887


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




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4894: real time      0.4905
    SETDIJ:  cpu time      1.8628: real time      1.8676
    TRIAL :  cpu time      1.7206: real time      1.7256
    CORREC:  cpu time      3.1115: real time      3.1198
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3228: real time      7.3427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1518929E-06  (-0.1815299E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2030542 magnetization      -0.0058780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.57820881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42464020
  PAW double counting   =     84696.52642273   -92130.30601368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42831850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002872 eV

  energy without entropy =    -1006.13002872  energy(sigma->0) =    -1006.13002872


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




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4252
    SETDIJ:  cpu time      1.8577: real time      1.8624
    TRIAL :  cpu time      1.7634: real time      1.7685
    CORREC:  cpu time      3.1595: real time      3.1679
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3516: real time      7.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1428562E-06  (-0.1775573E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2030132 magnetization      -0.0058790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.58198647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42484932
  PAW double counting   =     84696.53303968   -92130.31076228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42661815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002858 eV

  energy without entropy =    -1006.13002858  energy(sigma->0) =    -1006.13002858


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




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4486
    SETDIJ:  cpu time      1.8611: real time      1.8659
    TRIAL :  cpu time      1.8190: real time      1.8242
    CORREC:  cpu time      3.2182: real time      3.2267
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.5153: real time      7.5357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1338485E-06  (-0.1734804E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2029726 magnetization      -0.0058800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.58569062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42505435
  PAW double counting   =     84696.53954363   -92130.31541823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42496692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002844 eV

  energy without entropy =    -1006.13002844  energy(sigma->0) =    -1006.13002844


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




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5023
    SETDIJ:  cpu time      1.8625: real time      1.8671
    TRIAL :  cpu time      1.7149: real time      1.7198
    CORREC:  cpu time      3.2079: real time      3.2164
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.4516: real time      7.4716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1250446E-06  (-0.1690575E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2029327 magnetization      -0.0058809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.58932053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42525527
  PAW double counting   =     84696.54594149   -92130.31999169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42336220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002832 eV

  energy without entropy =    -1006.13002832  energy(sigma->0) =    -1006.13002832


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




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4837: real time      0.4851
    SETDIJ:  cpu time      1.8494: real time      1.8542
    TRIAL :  cpu time      1.8940: real time      1.8993
    CORREC:  cpu time      3.1386: real time      3.1470
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.5234: real time      7.5437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1174922E-06  (-0.1641808E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2028937 magnetization      -0.0058819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.59287158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42545182
  PAW double counting   =     84696.55221004   -92130.32446731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42180050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002820 eV

  energy without entropy =    -1006.13002820  energy(sigma->0) =    -1006.13002820


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




--------------------------------------- Iteration      4(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4253: real time      0.4264
    SETDIJ:  cpu time      1.8693: real time      1.8742
    TRIAL :  cpu time      1.7440: real time      1.7490
    CORREC:  cpu time      3.1945: real time      3.2029
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.3883: real time      7.4081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1117005E-06  (-0.1586791E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2028558 magnetization      -0.0058828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.59633047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42564323
  PAW double counting   =     84696.55832088   -92130.32882616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42028490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002809 eV

  energy without entropy =    -1006.13002809  energy(sigma->0) =    -1006.13002809


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




--------------------------------------- Iteration      4(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4304: real time      0.4316
    SETDIJ:  cpu time      1.8518: real time      1.8566
    TRIAL :  cpu time      1.7782: real time      1.7834
    CORREC:  cpu time      3.2013: real time      3.2098
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.4130: real time      7.4334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1073786E-06  (-0.1526036E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2028192 magnetization      -0.0058836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.59968631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42582889
  PAW double counting   =     84696.56425512   -92130.33305758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41881744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002798 eV

  energy without entropy =    -1006.13002798  energy(sigma->0) =    -1006.13002798


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




--------------------------------------- Iteration      4(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5023: real time      0.5035
    SETDIJ:  cpu time      1.8756: real time      1.8807
    TRIAL :  cpu time      1.7932: real time      1.7984
    CORREC:  cpu time      3.1979: real time      3.2064
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.5175: real time      7.5379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1048320E-06  (-0.1463246E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2027841 magnetization      -0.0058843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.60292619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42600809
  PAW double counting   =     84696.56998770   -92130.33714563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41740118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002788 eV

  energy without entropy =    -1006.13002788  energy(sigma->0) =    -1006.13002788


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




--------------------------------------- Iteration      4(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4952: real time      0.4966
    SETDIJ:  cpu time      1.8629: real time      1.8678
    TRIAL :  cpu time      1.8957: real time      1.9009
    CORREC:  cpu time      3.1278: real time      3.1361
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.5199: real time      7.5405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1035514E-06  (-0.1399435E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2027506 magnetization      -0.0058850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.60604479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42618050
  PAW double counting   =     84696.57551315   -92130.34109031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41603567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002777 eV

  energy without entropy =    -1006.13002777  energy(sigma->0) =    -1006.13002777


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




--------------------------------------- Iteration      4(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8393: real time      1.8441
    TRIAL :  cpu time      1.7921: real time      1.7973
    CORREC:  cpu time      3.1522: real time      3.1606
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3519: real time      7.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1031585E-06  (-0.1336245E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2027188 magnetization      -0.0058857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.60903870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42634595
  PAW double counting   =     84696.58081940   -92130.34488246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41472119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002767 eV

  energy without entropy =    -1006.13002767  energy(sigma->0) =    -1006.13002767


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




--------------------------------------- Iteration      4(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4455
    SETDIJ:  cpu time      1.8638: real time      1.8686
    TRIAL :  cpu time      1.7364: real time      1.7411
    CORREC:  cpu time      3.1535: real time      3.1622
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3469: real time      7.3669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1033186E-06  (-0.1270108E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2026885 magnetization      -0.0058864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.61190939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42650462
  PAW double counting   =     84696.58587628   -92130.34849275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41345566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002756 eV

  energy without entropy =    -1006.13002756  energy(sigma->0) =    -1006.13002756


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




--------------------------------------- Iteration      4(  67)  ---------------------------------------


    POTLOK:  cpu time      0.5063: real time      0.5075
    SETDIJ:  cpu time      1.8694: real time      1.8742
    TRIAL :  cpu time      1.7361: real time      1.7411
    CORREC:  cpu time      3.2796: real time      3.2883
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.5480: real time      7.5688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1045701E-06  (-0.1207711E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2026600 magnetization      -0.0058871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.61464881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42665603
  PAW double counting   =     84696.59067823   -92130.35191807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41224418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002746 eV

  energy without entropy =    -1006.13002746  energy(sigma->0) =    -1006.13002746


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




--------------------------------------- Iteration      4(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4853
    SETDIJ:  cpu time      1.8508: real time      1.8556
    TRIAL :  cpu time      1.8311: real time      1.8359
    CORREC:  cpu time      3.1239: real time      3.1326
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4286: real time      7.4488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1058506E-06  (-0.1148059E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2026329 magnetization      -0.0058878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.61725886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42680037
  PAW double counting   =     84696.59522336   -92130.35515646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41108511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002735 eV

  energy without entropy =    -1006.13002735  energy(sigma->0) =    -1006.13002735


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




--------------------------------------- Iteration      4(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.8910: real time      1.8959
    TRIAL :  cpu time      1.7501: real time      1.7551
    CORREC:  cpu time      3.1802: real time      3.1886
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3881: real time      7.4080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1068693E-06  (-0.1091790E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2026073 magnetization      -0.0058886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.61974523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42693793
  PAW double counting   =     84696.59952859   -92130.35822030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40997758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002725 eV

  energy without entropy =    -1006.13002725  energy(sigma->0) =    -1006.13002725


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




--------------------------------------- Iteration      4(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      1.8409: real time      1.8455
    TRIAL :  cpu time      1.6974: real time      1.7023
    CORREC:  cpu time      3.1932: real time      3.2016
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.3344: real time      7.3544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1073204E-06  (-0.1041327E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2025830 magnetization      -0.0058893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.62211418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42706904
  PAW double counting   =     84696.60361329   -92130.36112541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40891923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002714 eV

  energy without entropy =    -1006.13002714  energy(sigma->0) =    -1006.13002714


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




--------------------------------------- Iteration      4(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4995
    SETDIJ:  cpu time      1.8719: real time      1.8767
    TRIAL :  cpu time      1.6904: real time      1.6952
    CORREC:  cpu time      3.1429: real time      3.1512
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.3634: real time      7.3836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1071894E-06  (-0.9945027E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2025600 magnetization      -0.0058900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.62437756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42719434
  PAW double counting   =     84696.60750029   -92130.36389005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40790340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002703 eV

  energy without entropy =    -1006.13002703  energy(sigma->0) =    -1006.13002703


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




--------------------------------------- Iteration      4(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4982: real time      0.4994
    SETDIJ:  cpu time      1.8514: real time      1.8562
    TRIAL :  cpu time      1.7889: real time      1.7940
    CORREC:  cpu time      3.1694: real time      3.1779
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4465: real time      7.4667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1068547E-06  (-0.9477118E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2025382 magnetization      -0.0058906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.62654132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42731414
  PAW double counting   =     84696.61120557   -92130.36652692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40692774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002693 eV

  energy without entropy =    -1006.13002693  energy(sigma->0) =    -1006.13002693


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




--------------------------------------- Iteration      4(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4234
    SETDIJ:  cpu time      1.8687: real time      1.8736
    TRIAL :  cpu time      1.7481: real time      1.7528
    CORREC:  cpu time      3.1697: real time      3.1784
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3539: real time      7.3742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1065782E-06  (-0.9035334E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2025175 magnetization      -0.0058913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.62860573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42742848
  PAW double counting   =     84696.61472650   -92130.36903252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40599288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002682 eV

  energy without entropy =    -1006.13002682  energy(sigma->0) =    -1006.13002682


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




--------------------------------------- Iteration      4(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.8320: real time      1.8368
    TRIAL :  cpu time      1.6933: real time      1.6981
    CORREC:  cpu time      3.1583: real time      3.1667
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.2851: real time      7.3049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1053559E-06  (-0.8596363E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024978 magnetization      -0.0058919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.63057506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42753756
  PAW double counting   =     84696.61808178   -92130.37142167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40509867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002671 eV

  energy without entropy =    -1006.13002671  energy(sigma->0) =    -1006.13002671


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




--------------------------------------- Iteration      4(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4931: real time      0.4945
    SETDIJ:  cpu time      1.8556: real time      1.8602
    TRIAL :  cpu time      1.6877: real time      1.6925
    CORREC:  cpu time      3.1525: real time      3.1610
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.3520: real time      7.3721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1042645E-06  (-0.8191239E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024791 magnetization      -0.0058925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.63244893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42764140
  PAW double counting   =     84696.62127046   -92130.37369165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40424723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002661 eV

  energy without entropy =    -1006.13002661  energy(sigma->0) =    -1006.13002661


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




--------------------------------------- Iteration      4(  76)  ---------------------------------------


    POTLOK:  cpu time      0.5032: real time      0.5047
    SETDIJ:  cpu time      1.8428: real time      1.8476
    TRIAL :  cpu time      1.7973: real time      1.8024
    CORREC:  cpu time      3.1746: real time      3.1831
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4568: real time      7.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1029111E-06  (-0.7787772E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024613 magnetization      -0.0058930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.63423372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42774034
  PAW double counting   =     84696.62430641   -92130.37585248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40343639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002651 eV

  energy without entropy =    -1006.13002651  energy(sigma->0) =    -1006.13002651


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




--------------------------------------- Iteration      4(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4230
    SETDIJ:  cpu time      1.8654: real time      1.8702
    TRIAL :  cpu time      1.7251: real time      1.7300
    CORREC:  cpu time      3.2024: real time      3.2109
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.3701: real time      7.3900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1013541E-06  (-0.7406749E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024444 magnetization      -0.0058935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.63592953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42783438
  PAW double counting   =     84696.62719407   -92130.37790743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40266724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002641 eV

  energy without entropy =    -1006.13002641  energy(sigma->0) =    -1006.13002641


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




--------------------------------------- Iteration      4(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4973: real time      0.4987
    SETDIJ:  cpu time      1.8520: real time      1.8568
    TRIAL :  cpu time      1.6860: real time      1.6906
    CORREC:  cpu time      3.1434: real time      3.1517
    EDDIAG:  cpu time      0.4714: real time      0.4728
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.7937: real time      7.8145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9976793E-07  (-0.7047596E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024282 magnetization      -0.0058940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.47820462
  Ewald energy   TEWEN  =     -8018.52359689
  -Hartree energ DENC   =    -61761.63754011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42792370
  PAW double counting   =     84696.62994274   -92130.37986372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40193825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13002631 eV

  energy without entropy =    -1006.13002631  energy(sigma->0) =    -1006.13002631


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


  average scaling for gradient   0.9303


 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 -85.8293       2 -52.8662       3 -52.1293       4 -52.5841       5 -53.3143
       6 -52.1956       7 -52.2289       8 -53.3025       9 -53.0383      10-104.4324
      11-105.3967      12-105.2677      13-105.1588      14-104.7369      15-104.6819
      16-104.5077      17-105.1532      18-105.4734      19-105.8020      20-104.7798
      21-106.0849      22-105.0861      23-104.5453      24 -85.6998      25 -85.5295
      26 -85.1452      27 -84.9941      28 -85.4658      29 -85.7236      30 -85.6154
      31 -84.2647      32 -85.1609      33 -84.9565      34 -84.4123      35 -84.7270
      36 -85.3336      37 -85.1682      38-124.7096      39-125.8097      40-124.1202
      41-125.3566      42-124.3566      43-124.3303      44-125.3004      45-125.4659
      46-125.4464      47-124.0657      48-125.6276      49-125.0785      50-125.8127
      51-125.6230      52-125.3348      53-124.5914      54-124.8844      55-125.7952
      56-122.4124      57-125.8146      58-124.6319      59-126.8111      60-123.6973
      61-123.6973      62-126.7723      63-123.8168      64-125.1364      65-122.4151
      66-123.8441      67-124.6519      68-122.6100      69-126.6384      70-125.9125
      71-125.9119      72-125.2509      73-125.5821      74-124.5097      75-124.0084
      76-125.0517      77-126.3177      78-125.1335      79-125.1323      80-125.5504
      81-124.9296      82-125.1403      83-125.1192      84-123.5757      85-125.7911
      86-123.5925      87-126.0302      88-123.7893      89-124.4988      90-125.5909
      91-126.2219      92-124.5447      93-124.8555      94-125.5487      95-125.5941
      96-125.0698      97-125.5290      98-125.3268      99-125.3676     100-124.5969
     101-125.0004     102-125.0618     103-125.2286     104-124.9075     105-125.6508
     106-125.2225     107-125.1844     108-124.7948     109-125.2670
 
 
 
 E-fermi :   1.6135     XC(G=0):  -6.8903     alpha+bet : -6.3247

 Fermi energy:         1.6135107240

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2608      1.00000
      2    -139.2481      1.00000
      3    -138.9848      1.00000
      4    -138.8014      1.00000
      5    -138.5245      1.00000
      6    -138.1630      1.00000
      7    -138.1287      1.00000
      8    -138.0639      1.00000
      9    -113.1438      1.00000
     10    -106.9078      1.00000
     11    -106.6266      1.00000
     12    -106.2995      1.00000
     13    -106.2177      1.00000
     14    -106.0924      1.00000
     15    -105.9809      1.00000
     16    -105.9750      1.00000
     17    -105.9116      1.00000
     18    -105.6037      1.00000
     19    -105.5603      1.00000
     20    -105.5054      1.00000
     21    -105.3695      1.00000
     22    -105.3313      1.00000
     23    -105.2564      1.00000
     24     -93.5074      1.00000
     25     -93.5006      1.00000
     26     -93.4865      1.00000
     27     -93.4672      1.00000
     28     -93.4361      1.00000
     29     -93.4230      1.00000
     30     -93.2275      1.00000
     31     -93.2104      1.00000
     32     -93.1646      1.00000
     33     -93.0511      1.00000
     34     -93.0255      1.00000
     35     -92.9703      1.00000
     36     -92.7863      1.00000
     37     -92.7419      1.00000
     38     -92.6892      1.00000
     39     -92.4330      1.00000
     40     -92.3990      1.00000
     41     -92.3684      1.00000
     42     -92.3514      1.00000
     43     -92.3337      1.00000
     44     -92.3245      1.00000
     45     -92.2799      1.00000
     46     -92.2752      1.00000
     47     -92.2241      1.00000
     48     -69.0847      1.00000
     49     -69.0608      1.00000
     50     -69.0411      1.00000
     51     -66.6489      1.00000
     52     -66.6369      1.00000
     53     -66.6267      1.00000
     54     -66.3723      1.00000
     55     -66.3534      1.00000
     56     -66.3400      1.00000
     57     -66.0588      1.00000
     58     -66.0329      1.00000
     59     -65.9909      1.00000
     60     -65.9793      1.00000
     61     -65.9424      1.00000
     62     -65.9212      1.00000
     63     -65.8638      1.00000
     64     -65.8107      1.00000
     65     -65.7876      1.00000
     66     -65.7410      1.00000
     67     -65.7352      1.00000
     68     -65.7137      1.00000
     69     -65.7115      1.00000
     70     -65.6758      1.00000
     71     -65.6670      1.00000
     72     -65.6651      1.00000
     73     -65.6456      1.00000
     74     -65.6059      1.00000
     75     -65.3893      1.00000
     76     -65.3368      1.00000
     77     -65.3285      1.00000
     78     -65.3018      1.00000
     79     -65.2833      1.00000
     80     -65.2685      1.00000
     81     -65.2466      1.00000
     82     -65.2342      1.00000
     83     -65.1687      1.00000
     84     -65.1515      1.00000
     85     -65.1158      1.00000
     86     -65.1111      1.00000
     87     -65.0612      1.00000
     88     -65.0270      1.00000
     89     -65.0147      1.00000
     90     -65.0054      1.00000
     91     -64.9982      1.00000
     92     -64.9304      1.00000
     93     -25.4850      1.00000
     94     -25.4271      1.00000
     95     -25.3306      1.00000
     96     -24.6452      1.00000
     97     -24.6092      1.00000
     98     -24.5769      1.00000
     99     -24.4079      1.00000
    100     -24.3581      1.00000
    101     -24.3312      1.00000
    102     -24.2821      1.00000
    103     -24.1386      1.00000
    104     -24.1245      1.00000
    105     -23.7642      1.00000
    106     -23.6035      1.00000
    107     -23.2712      1.00000
    108     -22.9767      1.00000
    109     -22.8747      1.00000
    110     -22.8498      1.00000
    111     -22.7215      1.00000
    112     -22.6943      1.00000
    113     -22.6601      1.00000
    114     -22.5688      1.00000
    115     -22.4818      1.00000
    116     -22.4661      1.00000
    117     -22.3736      1.00000
    118     -22.3416      1.00000
    119     -22.3273      1.00000
    120     -22.2896      1.00000
    121     -22.2335      1.00000
    122     -22.2170      1.00000
    123     -22.1645      1.00000
    124     -22.1451      1.00000
    125     -22.0692      1.00000
    126     -22.0564      1.00000
    127     -22.0340      1.00000
    128     -22.0093      1.00000
    129     -21.9202      1.00000
    130     -21.9035      1.00000
    131     -21.8821      1.00000
    132     -21.8596      1.00000
    133     -21.8457      1.00000
    134     -21.8212      1.00000
    135     -21.8077      1.00000
    136     -21.7898      1.00000
    137     -21.7218      1.00000
    138     -21.6850      1.00000
    139     -21.6266      1.00000
    140     -21.5650      1.00000
    141     -21.5320      1.00000
    142     -21.4570      1.00000
    143     -21.4562      1.00000
    144     -21.3610      1.00000
    145     -21.3128      1.00000
    146     -21.2397      1.00000
    147     -21.1786      1.00000
    148     -21.1361      1.00000
    149     -21.0531      1.00000
    150     -20.8080      1.00000
    151     -20.7210      1.00000
    152     -20.5802      1.00000
    153     -20.5450      1.00000
    154     -20.5407      1.00000
    155     -20.4576      1.00000
    156     -20.2824      1.00000
    157     -20.2314      1.00000
    158     -20.1738      1.00000
    159     -20.0784      1.00000
    160     -19.9251      1.00000
    161     -19.8885      1.00000
    162     -18.6871      1.00000
    163     -18.4926      1.00000
    164     -18.4788      1.00000
    165     -13.9038      1.00000
    166     -13.6842      1.00000
    167     -13.4035      1.00000
    168     -12.6695      1.00000
    169     -12.5132      1.00000
    170     -12.4027      1.00000
    171     -12.2694      1.00000
    172     -11.7328      1.00000
    173     -11.6565      1.00000
    174     -11.5727      1.00000
    175     -11.4503      1.00000
    176     -11.3359      1.00000
    177     -11.1598      1.00000
    178     -10.9351      1.00000
    179     -10.7760      1.00000
    180     -10.6095      1.00000
    181     -10.4908      1.00000
    182     -10.4007      1.00000
    183     -10.2698      1.00000
    184     -10.1087      1.00000
    185     -10.0619      1.00000
    186     -10.0333      1.00000
    187      -9.9730      1.00000
    188      -9.9098      1.00000
    189      -9.7994      1.00000
    190      -9.7856      1.00000
    191      -9.7583      1.00000
    192      -9.6620      1.00000
    193      -9.6001      1.00000
    194      -9.5162      1.00000
    195      -9.4449      1.00000
    196      -9.3948      1.00000
    197      -9.2911      1.00000
    198      -9.2239      1.00000
    199      -9.1811      1.00000
    200      -9.1158      1.00000
    201      -9.0867      1.00000
    202      -9.0169      1.00000
    203      -8.9751      1.00000
    204      -8.9450      1.00000
    205      -8.8675      1.00000
    206      -8.8251      1.00000
    207      -8.7178      1.00000
    208      -8.6772      1.00000
    209      -8.6443      1.00000
    210      -8.6173      1.00000
    211      -8.5854      1.00000
    212      -8.5619      1.00000
    213      -8.5090      1.00000
    214      -8.4711      1.00000
    215      -8.4175      1.00000
    216      -8.3077      1.00000
    217      -8.2081      1.00000
    218      -8.1114      1.00000
    219      -7.9495      1.00000
    220      -7.7556      1.00000
    221      -7.7252      1.00000
    222      -7.6682      1.00000
    223      -7.5825      1.00000
    224      -7.4624      1.00000
    225      -7.3593      1.00000
    226      -7.2899      1.00000
    227      -7.2613      1.00000
    228      -7.2073      1.00000
    229      -7.1106      1.00000
    230      -6.9866      1.00000
    231      -6.9505      1.00000
    232      -6.9122      1.00000
    233      -6.8707      1.00000
    234      -6.7676      1.00000
    235      -6.7481      1.00000
    236      -6.6998      1.00000
    237      -6.6334      1.00000
    238      -6.5658      1.00000
    239      -6.5588      1.00000
    240      -6.5474      1.00000
    241      -6.5294      1.00000
    242      -6.4971      1.00000
    243      -6.4578      1.00000
    244      -6.4158      1.00000
    245      -6.3970      1.00000
    246      -6.3793      1.00000
    247      -6.3662      1.00000
    248      -6.3128      1.00000
    249      -6.2932      1.00000
    250      -6.2789      1.00000
    251      -6.2697      1.00000
    252      -6.2262      1.00000
    253      -6.2239      1.00000
    254      -6.1838      1.00000
    255      -6.1615      1.00000
    256      -6.1117      1.00000
    257      -6.0837      1.00000
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    259      -5.9866      1.00000
    260      -5.9728      1.00000
    261      -5.9245      1.00000
    262      -5.8912      1.00000
    263      -5.8286      1.00000
    264      -5.7440      1.00000
    265      -5.7098      1.00000
    266      -5.6993      1.00000
    267      -5.6760      1.00000
    268      -5.6663      1.00000
    269      -5.6182      1.00000
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    271      -5.5068      1.00000
    272      -5.4735      1.00000
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    280      -5.1836      1.00000
    281      -5.1382      1.00000
    282      -5.1326      1.00000
    283      -5.1095      1.00000
    284      -5.0729      1.00000
    285      -5.0570      1.00000
    286      -5.0295      1.00000
    287      -5.0040      1.00000
    288      -4.9750      1.00000
    289      -4.9345      1.00000
    290      -4.9161      1.00000
    291      -4.8976      1.00000
    292      -4.8518      1.00000
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    295      -4.7826      1.00000
    296      -4.7510      1.00000
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    298      -4.6960      1.00000
    299      -4.6925      1.00000
    300      -4.6644      1.00000
    301      -4.5881      1.00000
    302      -4.5785      1.00000
    303      -4.5758      1.00000
    304      -4.5326      1.00000
    305      -4.5101      1.00000
    306      -4.5098      1.00000
    307      -4.4686      1.00000
    308      -4.4589      1.00000
    309      -4.4476      1.00000
    310      -4.4032      1.00000
    311      -4.3729      1.00000
    312      -4.3638      1.00000
    313      -4.3486      1.00000
    314      -4.3311      1.00000
    315      -4.3203      1.00000
    316      -4.2721      1.00000
    317      -4.2288      1.00000
    318      -4.2179      1.00000
    319      -4.1450      1.00000
    320      -4.1261      1.00000
    321      -4.1152      1.00000
    322      -4.0958      1.00000
    323      -4.0562      1.00000
    324      -4.0541      1.00000
    325      -4.0357      1.00000
    326      -4.0136      1.00000
    327      -3.9988      1.00000
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    344      -3.5851      1.00000
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    379      -1.9850      1.00000
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    381       0.1766      1.00000
    382       0.2251      1.00000
    383       0.2318      1.00000
    384       0.2537      1.00000
    385       0.2705      1.00000
    386       1.1147      1.00000
    387       3.6257      0.00000
    388       4.3570      0.00000
    389       4.4515      0.00000
    390       4.6738      0.00000
    391       4.7552      0.00000
    392       5.0423      0.00000
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    395       5.2981      0.00000
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    399       5.7215      0.00000
    400       5.7452      0.00000
    401       5.8601      0.00000
    402       5.9460      0.00000
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    450       7.7135      0.00000
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    520       9.8709      0.00000
 Fermi energy:         1.6135107240

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2607      1.00000
      2    -139.2481      1.00000
      3    -138.9849      1.00000
      4    -138.8012      1.00000
      5    -138.5244      1.00000
      6    -138.1630      1.00000
      7    -138.1289      1.00000
      8    -138.0638      1.00000
      9    -113.1157      1.00000
     10    -106.9078      1.00000
     11    -106.6266      1.00000
     12    -106.2994      1.00000
     13    -106.2177      1.00000
     14    -106.0924      1.00000
     15    -105.9809      1.00000
     16    -105.9750      1.00000
     17    -105.9116      1.00000
     18    -105.6036      1.00000
     19    -105.5604      1.00000
     20    -105.5054      1.00000
     21    -105.3695      1.00000
     22    -105.3313      1.00000
     23    -105.2563      1.00000
     24     -93.5074      1.00000
     25     -93.5006      1.00000
     26     -93.4865      1.00000
     27     -93.4672      1.00000
     28     -93.4361      1.00000
     29     -93.4230      1.00000
     30     -93.2273      1.00000
     31     -93.2102      1.00000
     32     -93.1645      1.00000
     33     -93.0509      1.00000
     34     -93.0254      1.00000
     35     -92.9700      1.00000
     36     -92.7863      1.00000
     37     -92.7420      1.00000
     38     -92.6892      1.00000
     39     -92.4330      1.00000
     40     -92.3988      1.00000
     41     -92.3683      1.00000
     42     -92.3513      1.00000
     43     -92.3338      1.00000
     44     -92.3243      1.00000
     45     -92.2799      1.00000
     46     -92.2752      1.00000
     47     -92.2241      1.00000
     48     -69.0563      1.00000
     49     -69.0071      1.00000
     50     -68.9896      1.00000
     51     -66.6489      1.00000
     52     -66.6369      1.00000
     53     -66.6267      1.00000
     54     -66.3723      1.00000
     55     -66.3534      1.00000
     56     -66.3400      1.00000
     57     -66.0586      1.00000
     58     -66.0328      1.00000
     59     -65.9909      1.00000
     60     -65.9793      1.00000
     61     -65.9424      1.00000
     62     -65.9212      1.00000
     63     -65.8637      1.00000
     64     -65.8106      1.00000
     65     -65.7875      1.00000
     66     -65.7410      1.00000
     67     -65.7351      1.00000
     68     -65.7137      1.00000
     69     -65.7114      1.00000
     70     -65.6759      1.00000
     71     -65.6670      1.00000
     72     -65.6651      1.00000
     73     -65.6456      1.00000
     74     -65.6059      1.00000
     75     -65.3891      1.00000
     76     -65.3367      1.00000
     77     -65.3286      1.00000
     78     -65.3018      1.00000
     79     -65.2833      1.00000
     80     -65.2685      1.00000
     81     -65.2466      1.00000
     82     -65.2343      1.00000
     83     -65.1687      1.00000
     84     -65.1515      1.00000
     85     -65.1159      1.00000
     86     -65.1110      1.00000
     87     -65.0612      1.00000
     88     -65.0270      1.00000
     89     -65.0147      1.00000
     90     -65.0054      1.00000
     91     -64.9982      1.00000
     92     -64.9304      1.00000
     93     -25.4850      1.00000
     94     -25.4196      1.00000
     95     -25.3305      1.00000
     96     -24.6452      1.00000
     97     -24.6089      1.00000
     98     -24.5768      1.00000
     99     -24.4077      1.00000
    100     -24.3577      1.00000
    101     -24.3310      1.00000
    102     -24.2714      1.00000
    103     -24.1381      1.00000
    104     -24.1198      1.00000
    105     -23.7642      1.00000
    106     -23.6033      1.00000
    107     -23.2711      1.00000
    108     -22.9737      1.00000
    109     -22.8744      1.00000
    110     -22.8494      1.00000
    111     -22.7149      1.00000
    112     -22.6921      1.00000
    113     -22.6414      1.00000
    114     -22.5673      1.00000
    115     -22.4811      1.00000
    116     -22.4659      1.00000
    117     -22.3722      1.00000
    118     -22.3281      1.00000
    119     -22.3180      1.00000
    120     -22.2824      1.00000
    121     -22.2296      1.00000
    122     -22.2157      1.00000
    123     -22.1642      1.00000
    124     -22.1449      1.00000
    125     -22.0669      1.00000
    126     -22.0562      1.00000
    127     -22.0293      1.00000
    128     -22.0025      1.00000
    129     -21.9199      1.00000
    130     -21.9032      1.00000
    131     -21.8820      1.00000
    132     -21.8588      1.00000
    133     -21.8456      1.00000
    134     -21.8197      1.00000
    135     -21.8069      1.00000
    136     -21.7886      1.00000
    137     -21.7216      1.00000
    138     -21.6848      1.00000
    139     -21.6266      1.00000
    140     -21.5644      1.00000
    141     -21.5230      1.00000
    142     -21.4564      1.00000
    143     -21.4511      1.00000
    144     -21.3609      1.00000
    145     -21.3127      1.00000
    146     -21.2391      1.00000
    147     -21.1781      1.00000
    148     -21.1357      1.00000
    149     -21.0528      1.00000
    150     -20.8078      1.00000
    151     -20.7209      1.00000
    152     -20.5793      1.00000
    153     -20.5425      1.00000
    154     -20.5371      1.00000
    155     -20.4571      1.00000
    156     -20.2815      1.00000
    157     -20.2305      1.00000
    158     -20.1737      1.00000
    159     -20.0760      1.00000
    160     -19.9251      1.00000
    161     -19.8883      1.00000
    162     -18.6677      1.00000
    163     -18.4926      1.00000
    164     -18.4788      1.00000
    165     -13.9036      1.00000
    166     -13.6799      1.00000
    167     -13.4032      1.00000
    168     -12.6689      1.00000
    169     -12.5127      1.00000
    170     -12.4021      1.00000
    171     -12.2687      1.00000
    172     -11.7323      1.00000
    173     -11.6532      1.00000
    174     -11.5694      1.00000
    175     -11.4482      1.00000
    176     -11.3336      1.00000
    177     -11.1594      1.00000
    178     -10.9336      1.00000
    179     -10.7757      1.00000
    180     -10.6085      1.00000
    181     -10.4880      1.00000
    182     -10.3995      1.00000
    183     -10.2623      1.00000
    184     -10.1074      1.00000
    185     -10.0607      1.00000
    186     -10.0318      1.00000
    187      -9.9656      1.00000
    188      -9.9046      1.00000
    189      -9.7973      1.00000
    190      -9.7805      1.00000
    191      -9.7531      1.00000
    192      -9.6600      1.00000
    193      -9.5977      1.00000
    194      -9.5146      1.00000
    195      -9.4440      1.00000
    196      -9.3944      1.00000
    197      -9.2902      1.00000
    198      -9.2213      1.00000
    199      -9.1794      1.00000
    200      -9.1141      1.00000
    201      -9.0856      1.00000
    202      -9.0146      1.00000
    203      -8.9722      1.00000
    204      -8.9437      1.00000
    205      -8.8620      1.00000
    206      -8.8239      1.00000
    207      -8.7165      1.00000
    208      -8.6765      1.00000
    209      -8.6429      1.00000
    210      -8.6166      1.00000
    211      -8.5839      1.00000
    212      -8.5594      1.00000
    213      -8.5084      1.00000
    214      -8.4702      1.00000
    215      -8.4155      1.00000
    216      -8.3067      1.00000
    217      -8.2075      1.00000
    218      -8.1097      1.00000
    219      -7.9493      1.00000
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    221      -7.7244      1.00000
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    223      -7.5810      1.00000
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    225      -7.3585      1.00000
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    230      -6.9772      1.00000
    231      -6.9484      1.00000
    232      -6.9109      1.00000
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    236      -6.6898      1.00000
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    253      -6.2189      1.00000
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    261      -5.9190      1.00000
    262      -5.8864      1.00000
    263      -5.8248      1.00000
    264      -5.7431      1.00000
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    266      -5.6980      1.00000
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    497       9.1152      0.00000
    498       9.1498      0.00000
    499       9.1706      0.00000
    500       9.2097      0.00000
    501       9.2365      0.00000
    502       9.2649      0.00000
    503       9.3161      0.00000
    504       9.3174      0.00000
    505       9.3605      0.00000
    506       9.3957      0.00000
    507       9.4299      0.00000
    508       9.4643      0.00000
    509       9.4872      0.00000
    510       9.5125      0.00000
    511       9.5566      0.00000
    512       9.5681      0.00000
    513       9.6394      0.00000
    514       9.6842      0.00000
    515       9.6970      0.00000
    516       9.7321      0.00000
    517       9.7688      0.00000
    518       9.7937      0.00000
    519       9.8496      0.00000
    520       9.8763      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
-80.009  15.888 -16.209  -0.012   0.048  -0.017  -0.010   0.043
 15.888   3.731  -6.569   0.000  -0.013   0.002  -0.000  -0.012
-16.209  -6.569  15.457  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.000  -0.001 -72.703   0.018   0.008 -63.396   0.015
  0.048  -0.013   0.017   0.018 -72.647  -0.007   0.015 -63.348
 -0.017   0.002  -0.003   0.008  -0.007 -72.696   0.007  -0.006
 -0.010  -0.000  -0.002 -63.396   0.015   0.007 -55.334   0.013
  0.043  -0.012   0.007   0.015 -63.348  -0.006   0.013 -55.295
 -0.015   0.001  -0.004   0.007  -0.006 -63.390   0.006  -0.005
  0.001   0.004  -0.015   8.928   0.010   0.003   5.308   0.008
  0.054   0.010  -0.042   0.010   8.959  -0.005   0.008   5.325
 -0.005   0.003  -0.012   0.003  -0.005   8.933   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.008  -0.001   0.042  -0.008
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.008   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.005  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.004   0.006   0.000
 -0.014   0.006  -0.014  -0.033  -0.002  -0.000  -0.032  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.007
 -0.004   0.001   0.001  -0.005  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.000  -0.001   0.002
  0.009  -0.008   0.008   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.023   0.002  -0.004
  0.004   0.001   0.000   0.002   0.001  -0.003   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -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  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.007   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.966  15.869 -16.226  -0.013   0.035  -0.016  -0.011   0.030
 15.869   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.226  -6.484  15.928  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.651   0.004   0.006 -63.362   0.006
  0.035  -0.005  -0.021   0.004 -72.673  -0.002   0.006 -63.364
 -0.016   0.001  -0.002   0.006  -0.002 -72.648   0.005  -0.003
 -0.011   0.001  -0.005 -63.362   0.006   0.005 -55.308   0.007
  0.030  -0.003  -0.013   0.006 -63.364  -0.003   0.007 -55.299
 -0.014   0.001  -0.002   0.005  -0.003 -63.359   0.005  -0.004
 -0.004   0.002  -0.007   8.952  -0.025   0.004   5.347  -0.027
  0.009  -0.008   0.035  -0.025   8.794   0.010  -0.027   5.175
 -0.003   0.005  -0.010   0.004   0.010   8.956   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.006  -0.011  -0.002
  0.006   0.013  -0.017   0.049  -0.014  -0.002   0.046  -0.013
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.031
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.009
  0.001  -0.001   0.001   0.005  -0.000  -0.012   0.004  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.004   0.006   0.000
  0.015  -0.006  -0.024  -0.028   0.008   0.000  -0.024   0.006
  0.078  -0.022  -0.095   0.000  -0.027  -0.004   0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.029   0.000   0.006
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.004   0.002  -0.018  -0.003
 -0.142  -0.060   0.031   0.002  -0.013  -0.000   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.001
  0.003   0.001  -0.000   0.004   0.001  -0.001   0.003   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.003  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.001   0.002  -0.026  -0.036   0.003  -0.034  -0.038
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.001  -0.086
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.002   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.100  -0.001  -0.032  -0.144  -0.028   0.034   0.153   0.030  -0.001  -0.005  -0.001   0.002  -0.064  -0.222   0.026
  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  -0.032   0.000   2.016   0.049   0.001  -0.036  -0.052  -0.001   0.002   0.001   0.000  -0.025   0.076  -0.031  -0.018
  0.001  -0.144   0.002   0.049   2.451  -0.017  -0.052  -0.500   0.018   0.001   0.013  -0.000  -0.007  -0.072  -0.121  -0.008
  0.000  -0.028  -0.000   0.001  -0.017   2.012  -0.001   0.018  -0.032   0.000  -0.000   0.002  -0.014  -0.017   0.029   0.057
 -0.000   0.034  -0.000  -0.036  -0.052  -0.001   0.062   0.055   0.002  -0.002  -0.001  -0.000   0.027  -0.083   0.034   0.020
 -0.001   0.153  -0.002  -0.052  -0.500   0.018   0.055   0.558  -0.019  -0.001  -0.014   0.000   0.007   0.079   0.131   0.009
 -0.000   0.030   0.000  -0.001   0.018  -0.032   0.002  -0.019   0.060  -0.000   0.000  -0.002   0.015   0.018  -0.031  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.007  -0.014   0.027   0.007   0.015  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.064   0.000   0.076  -0.072  -0.017  -0.083   0.079   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.222   0.000  -0.031  -0.121   0.029   0.034   0.131  -0.031  -0.001  -0.003   0.001   0.000  -0.016   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.057   0.020   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.005  -0.000   0.002  -0.004  -0.024  -0.002   0.005   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.006  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.345   0.001   0.040   0.376  -0.001  -0.001  -0.010  -0.000  -0.003   0.070   0.220  -0.031
 -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  -0.001  -0.002   0.000
  0.000  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.345   0.001   0.016   0.137   0.002  -0.019  -0.160  -0.001   0.000   0.003   0.000   0.000  -0.028  -0.119   0.006
  0.000   0.001  -0.000   0.001   0.002   0.005  -0.001  -0.001  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
 -0.000   0.040  -0.000  -0.005  -0.019  -0.001   0.004   0.024   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.017  -0.000
  0.000   0.376  -0.001  -0.019  -0.160  -0.001   0.024   0.185   0.000  -0.001  -0.005  -0.000  -0.000   0.031   0.130  -0.006
 -0.000  -0.001   0.000  -0.001  -0.001  -0.004   0.001   0.000   0.003  -0.000   0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005   0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.070  -0.001  -0.048  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.220  -0.002  -0.015  -0.119  -0.005   0.017   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.044  -0.008
 -0.000  -0.031   0.000   0.000   0.006  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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      0.0088: real time      0.0088
    FORNL :  cpu time      0.2541: real time      0.2547
    STRESS:  cpu time      2.5134: real time      2.5202
    FORCOR:  cpu time      0.3874: real time      0.3883
    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  1029.47820  1029.47820  1029.47820
  Ewald    -322.04693 -1047.96829 -6648.85561   489.00830  -269.99641  -432.87015
  Hartree 22615.86585 21964.67336 17181.09986   427.37541  -253.86376  -390.63121
  E(xc)   -4579.37953 -4579.84991 -4579.74262     0.50918     0.04916     0.26079
  Local  -37727.95620-36337.88273-25939.14663  -927.49084   524.02516   823.35496
  n-local   431.63920   435.08866   419.38851    -3.60803    -1.39557    -4.02522
  augment  3758.24072  3756.14447  3753.45711     2.35353    -0.16637     0.47972
  Kinetic 14794.58338 14780.47496 14784.46672    11.98868     1.49007     3.45866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42470     0.15872     0.14555     0.13621     0.14228     0.02754
  in kB       0.30602     0.11437     0.10488     0.09815     0.10252     0.01985
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.49
      direct lattice vectors                 reciprocal lattice vectors
    13.882220833  0.031094960  0.082732670     0.071945661  0.041432056 -0.000651230
    -6.915655551 12.008776377 -0.004774786    -0.000184474  0.083166075 -0.000303891
     0.092429404  0.048880770 13.321130181    -0.000446894 -0.000227510  0.075072641

  length of vectors
    13.882502183 13.857742405 13.321540520     0.083025403  0.083166834  0.075074316


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.666E+03 0.459E+03 -.976E+03   -.666E+03 -.458E+03 0.984E+03   -.123E+00 -.896E+00 -.826E+01
   0.104E+03 -.220E+03 -.255E+03   -.943E+02 0.221E+03 0.254E+03   -.993E+01 -.768E+00 0.759E+00
   -.124E+03 -.235E+03 -.265E+03   0.128E+03 0.243E+03 0.267E+03   -.453E+01 -.796E+01 -.166E+01
   -.249E+03 0.124E+03 -.236E+03   0.242E+03 -.133E+03 0.239E+03   0.643E+01 0.893E+01 -.286E+01
   -.297E+03 -.285E+02 -.303E+03   0.286E+03 0.287E+02 0.299E+03   0.109E+02 -.163E+00 0.324E+01
   0.295E+03 -.592E+02 0.284E+03   -.304E+03 0.596E+02 -.286E+03   0.899E+01 -.348E+00 0.250E+01
   0.165E+03 -.338E+02 0.265E+03   -.173E+03 0.344E+02 -.266E+03   0.887E+01 -.456E+00 0.110E+01
   0.188E+03 0.276E+03 0.315E+03   -.182E+03 -.267E+03 -.311E+03   -.605E+01 -.960E+01 -.421E+01
   0.730E+02 0.169E+03 0.243E+03   -.689E+02 -.159E+03 -.242E+03   -.417E+01 -.989E+01 -.796E+00
   -.148E+03 -.222E+03 -.189E+03   0.142E+03 0.231E+03 0.191E+03   0.600E+01 -.847E+01 -.149E+01
   0.291E+03 0.105E+03 -.215E+03   -.288E+03 -.106E+03 0.217E+03   -.371E+01 0.465E+00 -.251E+01
   -.114E+03 -.259E+03 0.217E+03   0.118E+03 0.255E+03 -.222E+03   -.434E+01 0.370E+01 0.466E+01
   0.287E+03 -.647E+02 -.216E+03   -.286E+03 0.587E+02 0.219E+03   -.108E+01 0.599E+01 -.245E+01
   -.140E+02 -.336E+03 0.262E+03   0.300E+01 0.337E+03 -.266E+03   0.110E+02 -.119E+01 0.385E+01
   -.146E+03 -.259E+03 0.228E+03   0.155E+03 0.255E+03 -.235E+03   -.939E+01 0.400E+01 0.624E+01
   0.181E+03 -.982E+02 0.260E+03   -.192E+03 0.103E+03 -.265E+03   0.103E+02 -.433E+01 0.486E+01
   0.171E+03 -.145E+02 0.269E+03   -.171E+03 0.189E+02 -.271E+03   0.420E-01 -.450E+01 0.208E+01
   0.279E+02 -.566E+02 -.202E+03   -.311E+02 0.517E+02 0.207E+03   0.321E+01 0.494E+01 -.494E+01
   -.109E+03 0.179E+03 -.187E+03   0.108E+03 -.175E+03 0.187E+03   0.856E+00 -.383E+01 0.532E+00
   0.642E+02 -.346E+03 -.622E+01   -.625E+02 0.358E+03 0.114E+02   -.170E+01 -.114E+02 -.521E+01
   0.833E+02 0.197E+03 0.175E+03   -.822E+02 -.198E+03 -.176E+03   -.117E+01 0.427E+00 0.712E+00
   -.234E+03 0.452E+02 0.117E+03   0.232E+03 -.407E+02 -.118E+03   0.112E+01 -.447E+01 0.113E+01
   0.294E+01 -.197E+03 -.239E+03   -.198E+01 0.208E+03 0.244E+03   -.932E+00 -.108E+02 -.543E+01
   0.819E+01 0.132E+03 0.100E+03   -.932E+01 -.126E+03 -.968E+02   0.117E+01 -.642E+01 -.389E+01
   -.108E+03 0.789E+01 -.934E+02   0.106E+03 -.437E+01 0.905E+02   0.208E+01 -.377E+01 0.298E+01
   -.114E+02 -.849E+02 0.712E+02   0.100E+02 0.863E+02 -.696E+02   0.152E+01 -.159E+01 -.164E+01
   0.154E+02 0.112E+03 0.855E+02   -.185E+02 -.110E+03 -.842E+02   0.337E+01 -.136E+01 -.130E+01
   -.114E+03 0.891E+02 0.132E+03   0.117E+03 -.836E+02 -.129E+03   -.266E+01 -.562E+01 -.283E+01
   -.144E+03 0.838E+02 -.104E+02   0.140E+03 -.826E+02 0.676E+01   0.442E+01 -.122E+01 0.403E+01
   -.113E+03 0.499E+02 -.939E+02   0.108E+03 -.460E+02 0.899E+02   0.565E+01 -.424E+01 0.400E+01
   0.905E+02 -.132E+02 0.982E+02   -.903E+02 0.128E+02 -.977E+02   -.288E+00 0.440E+00 -.490E+00
   -.141E+03 -.344E+02 0.756E+02   0.141E+03 0.311E+02 -.735E+02   0.351E-01 0.349E+01 -.230E+01
   0.130E+03 0.110E+03 -.875E+02   -.130E+03 -.112E+03 0.853E+02   0.538E+00 0.217E+01 0.231E+01
   0.378E+02 -.622E+02 -.101E+03   -.386E+02 0.631E+02 0.101E+03   0.696E+00 -.853E+00 0.170E+00
   -.322E+01 0.242E+02 -.105E+03   0.694E+01 -.234E+02 0.104E+03   -.387E+01 -.869E+00 0.111E+01
   -.138E+03 -.529E+02 0.915E+02   0.138E+03 0.473E+02 -.888E+02   0.777E-01 0.578E+01 -.306E+01
   0.929E+02 0.125E+03 -.686E+02   -.900E+02 -.127E+03 0.668E+02   -.303E+01 0.186E+01 0.175E+01
   -.140E+03 0.873E+02 -.329E+03   0.156E+03 -.703E+02 0.355E+03   -.161E+02 -.171E+02 -.269E+02
   0.566E+02 0.210E+03 -.354E+03   -.485E+02 -.205E+03 0.385E+03   -.811E+01 -.476E+01 -.309E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.152E+02 -.925E+01
   -.117E+03 0.177E+02 0.320E+03   0.115E+03 0.967E+01 -.344E+03   0.205E+01 -.275E+02 0.242E+02
   0.202E+03 -.203E+03 0.347E+03   -.211E+03 0.223E+03 -.361E+03   0.939E+01 -.191E+02 0.143E+02
   0.953E+02 -.271E+03 -.308E+03   -.108E+03 0.288E+03 0.319E+03   0.126E+02 -.165E+02 -.114E+02
   -.243E+03 -.529E+02 0.338E+03   0.239E+03 0.797E+02 -.360E+03   0.433E+01 -.270E+02 0.218E+02
   -.122E+03 -.191E+03 -.241E+03   0.986E+02 0.207E+03 0.256E+03   0.239E+02 -.159E+02 -.158E+02
   0.137E+03 -.142E+03 0.184E+03   -.162E+03 0.133E+03 -.192E+03   0.249E+02 0.946E+01 0.869E+01
   0.141E+03 -.221E+03 0.322E+03   -.149E+03 0.240E+03 -.335E+03   0.786E+01 -.185E+02 0.131E+02
   -.330E+02 0.186E+03 -.329E+03   0.410E+02 -.175E+03 0.358E+03   -.797E+01 -.112E+02 -.298E+02
   -.127E+03 0.182E+02 0.321E+03   0.128E+03 0.401E+01 -.347E+03   -.868E+00 -.223E+02 0.253E+02
   0.353E+02 0.156E+03 0.661E+00   -.561E+02 -.141E+03 0.180E+02   0.209E+02 -.144E+02 -.188E+02
   -.138E+03 0.935E+02 0.327E+03   0.124E+03 -.953E+02 -.357E+03   0.131E+02 0.178E+01 0.296E+02
   0.451E+02 0.106E+03 -.312E+03   -.650E+02 -.897E+02 0.338E+03   0.199E+02 -.167E+02 -.263E+02
   0.708E+02 0.169E+03 0.326E+03   -.511E+02 -.175E+03 -.353E+03   -.198E+02 0.598E+01 0.269E+02
   0.167E+03 0.299E+02 -.269E+03   -.167E+03 -.523E+02 0.287E+03   -.106E+00 0.225E+02 -.176E+02
   -.196E+03 0.860E+02 0.341E+03   0.182E+03 -.885E+02 -.371E+03   0.136E+02 0.255E+01 0.303E+02
   -.202E+03 -.411E+03 0.775E+02   0.211E+03 0.432E+03 -.831E+02   -.947E+01 -.203E+02 0.557E+01
   0.814E+02 -.417E+03 0.588E+02   -.680E+02 0.436E+03 -.817E+02   -.134E+02 -.193E+02 0.229E+02
   0.353E+03 0.301E+02 -.932E+02   -.380E+03 -.101E+02 0.957E+02   0.265E+02 -.201E+02 -.251E+01
   -.180E+03 0.285E+03 0.248E+02   0.200E+03 -.318E+03 -.292E+02   -.199E+02 0.325E+02 0.443E+01
   -.134E+03 -.468E+03 0.464E+02   0.136E+03 0.493E+03 -.508E+02   -.238E+01 -.254E+02 0.446E+01
   0.470E+03 -.165E+03 -.822E+02   -.493E+03 0.178E+03 0.889E+02   0.227E+02 -.131E+02 -.668E+01
   -.278E+03 0.287E+03 0.767E+02   0.298E+03 -.318E+03 -.784E+02   -.200E+02 0.306E+02 0.178E+01
   0.385E+03 -.121E+03 -.651E+02   -.409E+03 0.132E+03 0.689E+02   0.241E+02 -.112E+02 -.379E+01
   -.157E+03 0.312E+03 -.538E+02   0.156E+03 -.346E+03 0.479E+02   0.741E+00 0.345E+02 0.594E+01
   0.218E+03 -.375E+03 0.793E+01   -.228E+03 0.393E+03 -.792E+01   0.101E+02 -.188E+02 -.231E-01
   -.455E+03 0.104E+03 -.136E+03   0.479E+03 -.110E+03 0.146E+03   -.244E+02 0.669E+01 -.982E+01
   0.266E+03 -.209E+03 -.155E+02   -.265E+03 0.239E+03 0.287E+02   -.141E+01 -.300E+02 -.133E+02
   0.182E+03 -.497E+03 0.643E+02   -.192E+03 0.516E+03 -.643E+02   0.105E+02 -.190E+02 0.488E-01
   -.323E+03 -.758E+02 -.860E+02   0.356E+03 0.829E+02 0.103E+03   -.332E+02 -.717E+01 -.171E+02
   -.404E+03 0.482E+02 -.198E+03   0.433E+03 -.344E+02 0.208E+03   -.292E+02 -.139E+02 -.100E+02
   0.173E+03 0.401E+03 0.211E+03   -.201E+03 -.419E+03 -.222E+03   0.286E+02 0.182E+02 0.111E+02
   0.208E+03 0.317E+03 0.106E+03   -.240E+03 -.329E+03 -.109E+03   0.323E+02 0.122E+02 0.302E+01
   0.764E+02 0.302E+03 0.982E+02   -.102E+03 -.323E+03 -.103E+03   0.252E+02 0.219E+02 0.509E+01
   -.616E+02 -.810E+02 -.367E+03   0.398E+02 0.835E+02 0.394E+03   0.218E+02 -.255E+01 -.268E+02
   -.110E+02 -.178E+03 -.419E+03   0.218E+02 0.182E+03 0.446E+03   -.108E+02 -.413E+01 -.265E+02
   0.223E+03 0.777E+02 -.343E+03   -.221E+03 -.100E+03 0.371E+03   -.172E+01 0.228E+02 -.276E+02
   0.179E+03 0.288E+03 0.280E+03   -.167E+03 -.308E+03 -.297E+03   -.129E+02 0.197E+02 0.172E+02
   -.167E+03 -.144E+03 0.317E+03   0.188E+03 0.132E+03 -.344E+03   -.205E+02 0.118E+02 0.269E+02
   0.201E+03 0.738E+02 -.328E+03   -.201E+03 -.977E+02 0.356E+03   -.489E+00 0.239E+02 -.286E+02
   0.137E+02 0.146E+03 0.323E+03   0.797E+01 -.156E+03 -.345E+03   -.216E+02 0.102E+02 0.227E+02
   0.434E+02 -.320E+02 -.380E+03   -.403E+02 0.105E+02 0.405E+03   -.314E+01 0.216E+02 -.253E+02
   -.127E+03 -.117E+02 0.283E+03   0.121E+03 0.354E+02 -.304E+03   0.549E+01 -.237E+02 0.211E+02
   -.129E+03 -.132E+03 0.338E+03   0.149E+03 0.118E+03 -.366E+03   -.201E+02 0.145E+02 0.281E+02
   -.130E+03 -.714E+02 -.481E+03   0.139E+03 0.696E+02 0.506E+03   -.916E+01 0.179E+01 -.247E+02
   0.182E+03 0.232E+03 0.273E+03   -.171E+03 -.250E+03 -.291E+03   -.110E+02 0.182E+02 0.183E+02
   0.150E+03 0.597E+02 0.499E+03   -.154E+03 -.687E+02 -.525E+03   0.434E+01 0.895E+01 0.260E+02
   -.276E+03 0.496E+02 -.265E+03   0.282E+03 -.704E+02 0.288E+03   -.602E+01 0.209E+02 -.228E+02
   0.127E+03 0.723E+02 0.488E+03   -.133E+03 -.790E+02 -.514E+03   0.599E+01 0.671E+01 0.258E+02
   0.380E+02 -.123E+03 0.377E+03   -.527E+02 0.109E+03 -.404E+03   0.148E+02 0.145E+02 0.277E+02
   -.993E+02 0.124E+03 -.263E+03   0.120E+03 -.109E+03 0.279E+03   -.203E+02 -.146E+02 -.155E+02
   -.313E+03 -.281E+02 -.318E+03   0.324E+03 0.928E+01 0.341E+03   -.103E+02 0.190E+02 -.229E+02
   0.144E+02 -.563E+02 0.667E+02   -.941E+01 0.475E+02 -.433E+02   -.497E+01 0.881E+01 -.236E+02
   0.521E+02 -.251E+02 0.267E+02   -.464E+02 0.161E+02 -.298E+02   -.574E+01 0.897E+01 0.313E+01
   0.207E+03 0.246E+03 0.442E+02   -.220E+03 -.256E+03 -.179E+02   0.139E+02 0.995E+01 -.263E+02
   -.270E+03 -.621E+02 -.200E+02   0.279E+03 0.688E+02 -.748E+01   -.917E+01 -.674E+01 0.274E+02
   0.192E+03 0.185E+03 0.707E+02   -.201E+03 -.190E+03 -.458E+02   0.936E+01 0.455E+01 -.251E+02
   -.435E+02 0.195E+03 0.794E+02   0.365E+02 -.206E+03 -.547E+02   0.696E+01 0.110E+02 -.247E+02
   -.246E+03 -.423E+02 0.481E+02   0.268E+03 0.436E+02 -.282E+02   -.224E+02 -.129E+01 -.200E+02
   -.244E+03 -.621E+02 -.489E+02   0.251E+03 0.664E+02 0.202E+02   -.758E+01 -.436E+01 0.290E+02
   -.805E+01 -.197E+02 -.267E+01   0.131E+02 0.100E+02 0.335E+01   -.505E+01 0.971E+01 -.586E+00
   0.162E+03 0.603E+02 -.511E+02   -.155E+03 -.612E+02 0.245E+02   -.733E+01 0.853E+00 0.267E+02
   -.204E+03 0.300E+03 -.110E+02   0.219E+03 -.314E+03 0.119E+02   -.146E+02 0.132E+02 -.826E+00
   0.168E+03 0.669E+02 -.483E+02   -.164E+03 -.689E+02 0.232E+02   -.466E+01 0.198E+01 0.252E+02
   0.371E+02 -.101E+03 -.556E+02   -.349E+02 0.102E+03 0.311E+02   -.219E+01 -.114E+01 0.246E+02
   -.135E+03 0.265E+03 -.538E+02   0.141E+03 -.287E+03 0.328E+02   -.638E+01 0.224E+02 0.210E+02
   -.223E+03 0.274E+03 -.166E+02   0.235E+03 -.291E+03 0.161E+02   -.118E+02 0.165E+02 0.440E+00
   -.119E+03 -.133E+03 0.852E+02   0.118E+03 0.127E+03 -.589E+02   0.116E+01 0.522E+01 -.263E+02
   -.727E+02 -.142E+03 -.932E+02   0.732E+02 0.150E+03 0.713E+02   -.499E+00 -.723E+01 0.218E+02
   -.125E+03 -.126E+03 0.542E+02   0.124E+03 0.123E+03 -.256E+02   0.846E+00 0.277E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.145E+01 0.238E+02 0.167E+01   0.121E-11 0.153E-11 0.867E-12   0.162E+01 -.241E+02 -.207E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19227      9.43093     13.21737        -0.015405     -0.005723      0.016256
     -1.49538     10.51796     10.47501         0.000331      0.019779     -0.041012
      5.38977      6.66691      6.05477        -0.050800     -0.011074      0.038359
      1.78852      5.44247     10.33845         0.018252     -0.016063      0.007675
      8.57305      1.54141      6.11476         0.011720     -0.022160     -0.007441
     -1.42437     10.73862      7.30990        -0.005660      0.010691     -0.079178
      5.38434      6.62551      2.87456        -0.005275      0.089437     -0.069683
      1.54982      5.47980      7.23024         0.022837     -0.024683      0.010010
      8.53122      1.39372      3.00899        -0.046163     -0.031478     -0.015046
     -1.43078      2.69182      1.58340         0.012645     -0.004697      0.056829
     -1.38538      5.42821     10.48258         0.001310      0.005359     -0.052315
      3.01030      8.21980      7.15514         0.001447      0.015926     -0.080048
      5.42616      1.56116      6.23598        -0.010334     -0.027498     -0.030904
     10.89528      0.19896     11.78531         0.023915      0.008046     -0.013727
     10.02442      4.15532      2.78677        -0.027499      0.027386     -0.027635
     -2.91090      8.11569      7.14790         0.005924      0.090061      0.033452
      4.07270      3.92689      2.79816        -0.021068     -0.033580     -0.010684
      5.29248      9.39884      1.66272        -0.074756     -0.016819     -0.058089
     -3.66762     11.90838      1.53104        -0.016203      0.012593      0.011372
      1.49614     10.81246     10.63693         0.027401     -0.006365     -0.004862
      8.52606      9.29410     11.83451        -0.036583      0.011951      0.000872
      1.74710      2.77532     11.75246        -0.056329     -0.002217     -0.013837
      8.42479      6.71635      6.23643         0.020073     -0.065988      0.080640
     -1.49672      5.34608      7.29748        -0.014037      0.069241     -0.060042
      8.45433      9.31366      1.63329        -0.090382     -0.073450      0.022032
     -3.75340     12.00733     11.71691         0.055909     -0.084795      0.048099
      5.48827      1.21449      3.01848         0.052614      0.028780      0.034192
      5.44717      9.44170     11.75646        -0.110429      0.097477      0.017761
      3.17503      8.15493     10.38789        -0.034394      0.034968      0.170288
     10.12425      4.11976      6.04869         0.016004     -0.092108     -0.142668
     -1.26449      2.65218     11.68682        -0.038094     -0.023636      0.030911
      1.57768     10.88883      7.38356        -0.018628      0.046687     -0.066792
     -3.00455      7.96670     10.40443         0.039426     -0.031657      0.005198
      1.60016      2.55116      1.66232        -0.057981      0.025977      0.196904
     10.86194      0.12906      1.71425         0.034976      0.004146      0.002372
      8.37892      6.71493      2.96722         0.052848     -0.082938     -0.230441
      3.82759      4.10737      6.02890        -0.033285      0.038993     -0.097460
     11.66325      1.26520      2.32083        -0.005906      0.004664      0.007698
     -2.23193      9.16289     11.05481        -0.023979     -0.025777      0.037645
      0.27361      5.84432     10.63109        -0.025587      0.001545      0.015143
     -1.91927      6.66399      6.71803         0.059820     -0.114703     -0.008721
      1.82402      6.98354      6.82935         0.028012      0.082632     -0.017747
      7.10028      1.99731      6.45967         0.004210      0.020186      0.035144
      4.94183     10.77722     11.27987         0.043434     -0.115243     -0.008710
      7.02703      9.67600      1.97840         0.095774      0.009587      0.029862
     -4.80671     10.90887     11.54993        -0.005326     -0.007892     -0.010627
      8.85581      2.87748      2.58390        -0.000498     -0.002624     -0.034276
      4.55368      5.32115      6.63196         0.039445      0.045785      0.012360
      5.06254      2.53217      2.37973         0.016089     -0.059459     -0.034149
      2.26549      9.19403     11.03349        -0.003447     -0.010928     -0.003954
      0.16940     10.82553      6.76407        -0.015271      0.003723     -0.004635
      9.25884      5.16669      6.68359        -0.054216      0.077582      0.028655
      0.14254      2.57277     11.08312         0.070201      0.007211     -0.006388
      2.17214      1.16573      2.00535         0.016588     -0.014059      0.021961
      6.98380      6.66634      2.33181         0.015416      0.016241      0.011461
     11.52719      4.06530      2.05741         0.022453      0.007383     -0.017462
     -2.55768     11.73323     10.77469        -0.017503      0.019789     -0.001397
     -1.88036      4.01029     11.34206        -0.011277      0.000304      0.009124
     -2.27760      4.17129      6.56133         0.015890      0.000323     -0.022572
      4.49695      7.93653      6.37997        -0.015084     -0.009192      0.039699
      4.88732      0.17382      7.07230         0.000556     -0.035165      0.025638
      4.61661      8.28388     11.03043         0.037316      0.004340     -0.000811
      4.75049      8.02150      2.48278         0.007108     -0.032000      0.006393
      4.74033      0.03590      2.40778        -0.012023     -0.020057     -0.007019
     -4.50154      7.96422      6.64809        -0.017619     -0.007471     -0.014093
      2.40240      4.22524     11.13889         0.002070      0.012100     -0.000340
      2.44384      3.63881      2.31145        -0.043684     -0.022230     -0.050952
      9.33236      0.08060     11.20246        -0.042048      0.011911     -0.011599
      8.96310      8.14411      2.57249        -0.008067      0.016395      0.024996
      9.08571      0.27832      7.03846         0.000957     -0.023980      0.003644
      2.31291      4.33494      6.31923         0.042436     -0.032835     -0.033774
     -4.47037      8.13561     10.78667        -0.028275      0.005709      0.011282
      9.37746      0.26294      2.17623        -0.043813      0.013215      0.010752
      0.19411      2.64458      2.22107         0.065197      0.002259     -0.023594
     -0.12292     10.72061     11.20903         0.013559      0.004774      0.035541
     -2.45664      6.69637     11.02086        -0.000991      0.010417      0.022603
     -0.02495      5.04061      6.95583        -0.047720     -0.000748     -0.025300
      2.44012      9.82967      6.73857         0.026609     -0.051416     -0.025013
      4.31349      2.84970      6.70855        -0.007458     -0.027780      0.043504
      6.86910      9.18298     11.31145         0.096485      0.001157     -0.027599
      4.45543     10.80485      2.22754         0.021215     -0.020266      0.030071
      2.62106      1.33362     11.29400        -0.031025      0.065151     -0.053380
      9.26203      5.68716      2.32250        -0.039602      0.064609      0.040485
      6.80235      6.62688      6.76128         0.006587     -0.009421      0.001979
      6.98153      0.96936      2.68527         0.015176      0.017514     -0.031196
     -2.08694      9.50832      6.57806        -0.017982     -0.021033      0.006441
      2.75220      6.74441     10.77680        -0.020743     -0.019909      0.004149
      4.71816      5.37004      2.17785         0.005251     -0.027393     -0.040479
     11.76150      1.57879     11.16679         0.008998      0.008943      0.000069
     -4.46225     10.39359      1.85913         0.062201      0.100991      0.029327
      9.68386      2.70791      6.50100         0.040442      0.067850     -0.002040
     -1.17157      2.47609     13.19151         0.013881     -0.005092     -0.065058
     -1.33289     10.42048      8.89563         0.002877     -0.009636      0.054861
     -1.75443      5.16636      8.76574         0.012506      0.002590      0.058729
      3.30499      8.31449      8.90667        -0.006685      0.013787     -0.098259
      5.27692      1.24581      4.51368         0.018992      0.026511     -0.025830
      5.29025      9.22523     13.24220         0.016019      0.030165     -0.007713
     -3.22677     12.01362     13.14598        -0.026635      0.025176      0.011785
     10.23920      4.22481      4.56230        -0.027460     -0.008325      0.211452
      5.50473      6.42160      4.46312         0.021882     -0.003069      0.097969
     -2.80205      7.99714      8.91744         0.012921      0.009573     -0.063057
      1.97851      5.19402      8.74480        -0.000104      0.001985      0.029506
      4.01334      4.01166      4.54198         0.014350      0.002746      0.031264
     10.90711      0.16099      0.20596         0.005651     -0.004899      0.006026
      8.57552      8.81331      0.20197        -0.011610     -0.000008     -0.011554
      8.80292      1.11933      4.58239        -0.019278      0.009384     -0.042813
      1.51875     10.74220      8.87396        -0.003066     -0.025139      0.100491
      1.62349      2.74333      0.15747         0.007661     -0.019483     -0.143831
      8.36735      6.64334      4.45446        -0.006574     -0.019543      0.146875
 -----------------------------------------------------------------------------------
    total drift:                                0.170743     -0.231837     -0.401332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13002631 eV

  energy  without entropy=    -1006.13002631  energy(sigma->0) =    -1006.13002631
 
 d Force =-0.4999672E-04[-0.675E-02, 0.665E-02]  d Energy = 0.4807152E-03-0.531E-03
 d Force = 0.1247533E+02[ 0.125E+02, 0.125E+02]  d Ewald  = 0.1590094E+02-0.343E+01


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


    POTLOK:  cpu time      2.3160: real time      2.3220


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


 stress matrix after NEB project (eV)
      0.42470      0.13634      0.02754
      0.13621      0.15872      0.14387
      0.02836      0.14228      0.14555
  FORCES: max atom, RMS     0.250549    0.078085
  FORCE total and by dimension    0.815227    0.230441
  Stress total and by dimension    0.553522    0.424697
 Conjugate gradient step on ions:
 trial-energy change:   -0.000481  1 .order   -0.000185   -0.007253    0.006882
  (g-gl).g = 0.697E-02      g.g   = 0.793E-02  gl.gl    = 0.218E-01
 g(Force)  = 0.738E-02   g(Stress)= 0.552E-03 ortho     = 0.959E-03
 gamma     =   0.31988
 trial     =   0.88051
 opt step  =   0.47918  (harmonic =   0.45180) maximal distance =0.00203540
 next E    = -1006.131567   (d E  =  -0.00202)


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


    WAVPRE:  cpu time      0.0186: real time      0.0187
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      43027.70 KBytes
  max/ min on nodes  :       1529.93        927.66

    ORTHCH:  cpu time      0.1628: real time      0.1634
    POTLOK:  cpu time      2.3817: real time      2.3877
    EDDIAG:  cpu time      0.4774: real time      0.4785
     LOOP+:  cpu time    576.2090: real time    577.7885


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.6941: real time      2.7013
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7013: real time      2.7085

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.1948982E-02  (-0.7214380E-01)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024282 magnetization      -0.0058940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61762.08455434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07944309
  PAW double counting   =     84696.63255563   -92130.38172291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.57229724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12807742 eV

  energy without entropy =    -1006.12807742  energy(sigma->0) =    -1006.12807742


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




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


    TRIAL :  cpu time      2.7584: real time      2.7658
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7594: real time      2.7673

 eigenvalue-minimisations  :  3350
 total energy-change (2. order) :-0.3795471E-02  (-0.3795471E-02)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024282 magnetization      -0.0058940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61762.08455434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07944309
  PAW double counting   =     84696.63255563   -92130.38172291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.57609271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13187289 eV

  energy without entropy =    -1006.13187289  energy(sigma->0) =    -1006.13187289


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




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


    TRIAL :  cpu time      3.1672: real time      3.1756
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1682: real time      3.1769

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.3291699E-03  (-0.3291691E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024282 magnetization      -0.0058940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61762.08455434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07944309
  PAW double counting   =     84696.63255563   -92130.38172291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.57642188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13220206 eV

  energy without entropy =    -1006.13220206  energy(sigma->0) =    -1006.13220206


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0813: real time      3.0895
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0822: real time      3.0908

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.3929094E-04  (-0.3929015E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2024282 magnetization      -0.0058940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61762.08455434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07944309
  PAW double counting   =     84696.63255563   -92130.38172291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.57646117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13224136 eV

  energy without entropy =    -1006.13224136  energy(sigma->0) =    -1006.13224136


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




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


    TRIAL :  cpu time      3.1859: real time      3.1944
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1361: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      3.3229: real time      3.3325

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.5588081E-05  (-0.5588767E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1893531 magnetization      -0.0061923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61762.08455434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07944309
  PAW double counting   =     84696.63255563   -92130.38172291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.57646676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13224694 eV

  energy without entropy =    -1006.13224694  energy(sigma->0) =    -1006.13224694


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4209
    SETDIJ:  cpu time      1.7590: real time      1.7635
    TRIAL :  cpu time      1.7997: real time      1.8048
    CORREC:  cpu time      3.1512: real time      3.1595
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2685: real time      7.2879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1784180E-02  (-0.1896870E-03)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1859779 magnetization      -0.0062748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61773.38098665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72116462
  PAW double counting   =     84679.39243192   -92112.28445616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.77711485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13046276 eV

  energy without entropy =    -1006.13046276  energy(sigma->0) =    -1006.13046276


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.8462: real time      1.8510
    TRIAL :  cpu time      1.8474: real time      1.8527
    CORREC:  cpu time      3.2220: real time      3.2306
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4820: real time      7.5024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1900236E-03  (-0.1076302E-03)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1858742 magnetization      -0.0062732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61772.50912066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68131478
  PAW double counting   =     84679.01081861   -92111.59883262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.91333124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13065279 eV

  energy without entropy =    -1006.13065279  energy(sigma->0) =    -1006.13065279


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4533
    SETDIJ:  cpu time      1.8635: real time      1.8683
    TRIAL :  cpu time      1.6869: real time      1.6915
    CORREC:  cpu time      3.0980: real time      3.1063
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2393: real time      7.2593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630530E-03  (-0.4137942E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1858732 magnetization      -0.0062357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61771.74287805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62974026
  PAW double counting   =     84680.48647029   -92113.19085703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.51178966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13081584 eV

  energy without entropy =    -1006.13081584  energy(sigma->0) =    -1006.13081584


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4239
    SETDIJ:  cpu time      1.8338: real time      1.8386
    TRIAL :  cpu time      1.7384: real time      1.7435
    CORREC:  cpu time      3.1836: real time      3.1922
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3180: real time      7.3379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5112820E-04  (-0.4771484E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1835219 magnetization      -0.0062503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61771.59840484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61544527
  PAW double counting   =     84681.29434381   -92114.10030787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.54044170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13086697 eV

  energy without entropy =    -1006.13086697  energy(sigma->0) =    -1006.13086697


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4246
    SETDIJ:  cpu time      1.8598: real time      1.8647
    TRIAL :  cpu time      1.7714: real time      1.7764
    CORREC:  cpu time      3.1812: real time      3.1898
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.3889: real time      7.4089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5572397E-04  (-0.7773128E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1818914 magnetization      -0.0062133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61770.99011350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58187890
  PAW double counting   =     84681.69934522   -92114.39555368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.22497799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13092269 eV

  energy without entropy =    -1006.13092269  energy(sigma->0) =    -1006.13092269


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4260
    SETDIJ:  cpu time      1.8670: real time      1.8719
    TRIAL :  cpu time      1.7580: real time      1.7627
    CORREC:  cpu time      3.2295: real time      3.2383
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4254: real time      7.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066663E-03  (-0.2489957E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1822834 magnetization      -0.0061908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61770.32367218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53493319
  PAW double counting   =     84683.29828307   -92116.08335825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.75571354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13102936 eV

  energy without entropy =    -1006.13102936  energy(sigma->0) =    -1006.13102936


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4268
    SETDIJ:  cpu time      1.8379: real time      1.8427
    TRIAL :  cpu time      1.6947: real time      1.6996
    CORREC:  cpu time     12.4976: real time     12.5310
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time     16.5952: real time     16.6397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3090389E-04  (-0.1909126E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1788461 magnetization      -0.0061828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61770.23697597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52470204
  PAW double counting   =     84683.97181430   -92116.86086575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.72823323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13106026 eV

  energy without entropy =    -1006.13106026  energy(sigma->0) =    -1006.13106026


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4276
    SETDIJ:  cpu time      1.8619: real time      1.8667
    TRIAL :  cpu time      1.8376: real time      1.8428
    CORREC:  cpu time      3.1918: real time      3.2004
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4561: real time      7.4768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380961E-03  (-0.2650452E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1801598 magnetization      -0.0061483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.61086525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42360661
  PAW double counting   =     84686.34725859   -92119.23786477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.25183189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13119836 eV

  energy without entropy =    -1006.13119836  energy(sigma->0) =    -1006.13119836


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4232
    SETDIJ:  cpu time      1.8457: real time      1.8505
    TRIAL :  cpu time      1.7860: real time      1.7911
    CORREC:  cpu time      2.7252: real time      2.7325
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      6.9321: real time      6.9511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2657551E-04  ( 0.1935310E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1806407 magnetization      -0.0061539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.46812276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40865171
  PAW double counting   =     84687.25821049   -92120.30576463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.22269810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13122493 eV

  energy without entropy =    -1006.13122493  energy(sigma->0) =    -1006.13122493


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4681: real time      0.4692
    SETDIJ:  cpu time      1.8482: real time      1.8530
    TRIAL :  cpu time      1.6832: real time      1.6879
    CORREC:  cpu time      2.6529: real time      2.6599
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      6.7920: real time      6.8101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2609812E-04  ( 0.1109483E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1808340 magnetization      -0.0061728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.26356458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39668919
  PAW double counting   =     84687.48097408   -92120.53978601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.40406207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13125103 eV

  energy without entropy =    -1006.13125103  energy(sigma->0) =    -1006.13125103


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4223
    SETDIJ:  cpu time      1.8667: real time      1.8715
    TRIAL :  cpu time      1.7284: real time      1.7334
    CORREC:  cpu time      2.7579: real time      2.7649
    CHARGE:  cpu time      0.1416: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      6.9172: real time      6.9357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140359E-04  ( 0.3948870E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1816625 magnetization      -0.0061950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.22474290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39616525
  PAW double counting   =     84687.33395940   -92120.36431331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.47082923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13126244 eV

  energy without entropy =    -1006.13126244  energy(sigma->0) =    -1006.13126244


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8577: real time      1.8626
    TRIAL :  cpu time      1.8938: real time      1.8992
    CORREC:  cpu time     12.6959: real time     12.7301
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time     17.0173: real time     17.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391138E-04  (-0.5697382E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1860897 magnetization      -0.0062504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.26208491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39915292
  PAW double counting   =     84687.23174604   -92120.26750430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.43108444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13127635 eV

  energy without entropy =    -1006.13127635  energy(sigma->0) =    -1006.13127635


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8395: real time      1.8443
    TRIAL :  cpu time      1.6891: real time      1.6939
    CORREC:  cpu time      3.1419: real time      3.1503
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.2725: real time      7.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4897855E-05  (-0.3980821E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1847693 magnetization      -0.0062865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.69309081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41953773
  PAW double counting   =     84687.48606967   -92120.72369055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.81859584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13127145 eV

  energy without entropy =    -1006.13127145  energy(sigma->0) =    -1006.13127145


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4505
    SETDIJ:  cpu time      1.8424: real time      1.8472
    TRIAL :  cpu time      1.7399: real time      1.7449
    CORREC:  cpu time      3.1628: real time      3.1713
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3339: real time      7.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4139244E-04  (-0.1876516E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1849018 magnetization      -0.0062960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.39993815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40779115
  PAW double counting   =     84687.18580301   -92120.28479298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.23867423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13131284 eV

  energy without entropy =    -1006.13131284  energy(sigma->0) =    -1006.13131284


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4233: real time      0.4245
    SETDIJ:  cpu time      1.8367: real time      1.8415
    TRIAL :  cpu time      1.7234: real time      1.7280
    CORREC:  cpu time      3.1959: real time      3.2048
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3192: real time      7.3393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1619585E-05  (-0.3361162E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1855520 magnetization      -0.0063231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.38691809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40706750
  PAW double counting   =     84687.21327087   -92120.31415813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24907496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13131446 eV

  energy without entropy =    -1006.13131446  energy(sigma->0) =    -1006.13131446


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8556: real time      1.8605
    TRIAL :  cpu time      1.7980: real time      1.8031
    CORREC:  cpu time      3.2289: real time      3.2375
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4535: real time      7.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3506502E-05  (-0.2065453E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1856767 magnetization      -0.0063297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.37786986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40593542
  PAW double counting   =     84687.35782337   -92120.48394622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.23175903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13131797 eV

  energy without entropy =    -1006.13131797  energy(sigma->0) =    -1006.13131797


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4871
    SETDIJ:  cpu time      1.8485: real time      1.8531
    TRIAL :  cpu time      1.6840: real time      1.6888
    CORREC:  cpu time      3.1397: real time      3.1480
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.2976: real time      7.3172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010245E-05  (-0.4774058E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1864159 magnetization      -0.0063691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.36463431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40515341
  PAW double counting   =     84687.38910391   -92120.51772228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.24171906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13131998 eV

  energy without entropy =    -1006.13131998  energy(sigma->0) =    -1006.13131998


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4313
    SETDIJ:  cpu time      1.8558: real time      1.8606
    TRIAL :  cpu time      1.7587: real time      1.7638
    CORREC:  cpu time      3.2191: real time      3.2277
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4025: real time      7.4231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5508875E-05  (-0.1386320E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1884099 magnetization      -0.0064698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.30804897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40157732
  PAW double counting   =     84687.57812411   -92120.72677627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.27470002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13132549 eV

  energy without entropy =    -1006.13132549  energy(sigma->0) =    -1006.13132549


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8242: real time      1.8290
    TRIAL :  cpu time      1.8249: real time      1.8300
    CORREC:  cpu time      3.2584: real time      3.2670
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4717: real time      7.4921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463275E-04  (-0.1620479E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1916601 magnetization      -0.0066380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61768.18690493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39342154
  PAW double counting   =     84688.08167552   -92121.29369178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.32433882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13134012 eV

  energy without entropy =    -1006.13134012  energy(sigma->0) =    -1006.13134012


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4273: real time      0.4286
    SETDIJ:  cpu time      1.8358: real time      1.8405
    TRIAL :  cpu time      1.8044: real time      1.8092
    CORREC:  cpu time      3.2789: real time      3.2879
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.4967: real time      7.5174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390470E-04  (-0.3430181E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1926161 magnetization      -0.0066897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.96932276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37913284
  PAW double counting   =     84688.89525378   -92122.20853991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.42637632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135402 eV

  energy without entropy =    -1006.13135402  energy(sigma->0) =    -1006.13135402


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8675: real time      1.8723
    TRIAL :  cpu time      1.6846: real time      1.6895
    CORREC:  cpu time      3.1075: real time      3.1158
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2518: real time      7.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3023888E-05  (-0.1199475E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1928321 magnetization      -0.0067011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.88793397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37408108
  PAW double counting   =     84689.12442102   -92122.46517862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.47524491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135705 eV

  energy without entropy =    -1006.13135705  energy(sigma->0) =    -1006.13135705


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4439
    SETDIJ:  cpu time      1.8616: real time      1.8662
    TRIAL :  cpu time      1.7185: real time      1.7235
    CORREC:  cpu time     12.5956: real time     12.6293
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time     16.7566: real time     16.8017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358159E-05  (-0.1061018E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1937483 magnetization      -0.0067334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.86092185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37252551
  PAW double counting   =     84689.15736792   -92122.50436930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.49445904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135841 eV

  energy without entropy =    -1006.13135841  energy(sigma->0) =    -1006.13135841


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8789: real time      1.8837
    TRIAL :  cpu time      1.8032: real time      1.8085
    CORREC:  cpu time      3.2002: real time      3.2088
    CHARGE:  cpu time      0.1715: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.4800: real time      7.5003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1898479E-04  (-0.1865724E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1937677 magnetization      -0.0067316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.75049196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36625804
  PAW double counting   =     84689.11008706   -92122.50104837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.55464253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13133942 eV

  energy without entropy =    -1006.13133942  energy(sigma->0) =    -1006.13133942


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4314: real time      0.4328
    SETDIJ:  cpu time      1.8636: real time      1.8684
    TRIAL :  cpu time      1.6911: real time      1.6956
    CORREC:  cpu time      3.1437: real time      3.1524
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2745: real time      7.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839675E-04  (-0.2160339E-05)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1937803 magnetization      -0.0067299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.75458841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36656635
  PAW double counting   =     84689.09131910   -92122.48281051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.55034271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135782 eV

  energy without entropy =    -1006.13135782  energy(sigma->0) =    -1006.13135782


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.8515: real time      1.8563
    TRIAL :  cpu time      1.8001: real time      1.8051
    CORREC:  cpu time      3.1673: real time      3.1758
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.4185: real time      7.4386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968190E-05  (-0.3479350E-06)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1937919 magnetization      -0.0067278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.75716610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36678750
  PAW double counting   =     84689.07012849   -92122.46163684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.54797118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135979 eV

  energy without entropy =    -1006.13135979  energy(sigma->0) =    -1006.13135979


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4566
    SETDIJ:  cpu time      1.8525: real time      1.8573
    TRIAL :  cpu time      1.7870: real time      1.7917
    CORREC:  cpu time      3.1898: real time      3.1985
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4234: real time      7.4435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844310E-06  (-0.1403130E-06)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938075 magnetization      -0.0067252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.75964974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36698764
  PAW double counting   =     84689.04942948   -92122.44103903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.54558667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135997 eV

  energy without entropy =    -1006.13135997  energy(sigma->0) =    -1006.13135997


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.9242: real time      1.9292
    TRIAL :  cpu time      1.7819: real time      1.7871
    CORREC:  cpu time      3.1766: real time      3.1851
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.4553: real time      7.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3025343E-07  (-0.1294229E-06)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938218 magnetization      -0.0067228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.76303745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36723584
  PAW double counting   =     84689.02580466   -92122.41778835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.54207299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135994 eV

  energy without entropy =    -1006.13135994  energy(sigma->0) =    -1006.13135994


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4517
    SETDIJ:  cpu time      1.8575: real time      1.8622
    TRIAL :  cpu time      1.6865: real time      1.6913
    CORREC:  cpu time      3.1406: real time      3.1489
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.2760: real time      7.2959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2254092E-07  (-0.1083569E-06)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938365 magnetization      -0.0067199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.76600683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36743967
  PAW double counting   =     84689.00767980   -92122.40017314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.53879782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135996 eV

  energy without entropy =    -1006.13135996  energy(sigma->0) =    -1006.13135996


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4451
    SETDIJ:  cpu time      1.8684: real time      1.8733
    TRIAL :  cpu time      1.6935: real time      1.6980
    CORREC:  cpu time      3.1667: real time      3.1755
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669105E-07  (-0.1077928E-06)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938541 magnetization      -0.0067166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.76866643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36763475
  PAW double counting   =     84688.98759210   -92122.38052411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.53589464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13135998 eV

  energy without entropy =    -1006.13135998  energy(sigma->0) =    -1006.13135998


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4312: real time      0.4322
    SETDIJ:  cpu time      1.8676: real time      1.8725
    TRIAL :  cpu time      1.7881: real time      1.7931
    CORREC:  cpu time      3.2054: real time      3.2140
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4305: real time      7.4508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2839079E-07  (-0.1069290E-06)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938729 magnetization      -0.0067127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.77138142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36783076
  PAW double counting   =     84688.96678089   -92122.36033003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.53275855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13136001 eV

  energy without entropy =    -1006.13136001  energy(sigma->0) =    -1006.13136001


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      1.9259: real time      1.9309
    TRIAL :  cpu time      1.8025: real time      1.8073
    CORREC:  cpu time      3.2571: real time      3.2662
    EDDIAG:  cpu time      0.4971: real time      0.4983
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      8.0520: real time      8.0740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3918831E-07  (-0.9876545E-07)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938934 magnetization      -0.0067086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.19744204
  Ewald energy   TEWEN  =     -8011.27578529
  -Hartree energ DENC   =    -61767.77378249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36801055
  PAW double counting   =     84688.94543246   -92122.33962902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.52988989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13136005 eV

  energy without entropy =    -1006.13136005  energy(sigma->0) =    -1006.13136005


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


  average scaling for gradient   0.5466


 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 -85.8359       2 -52.8666       3 -52.1261       4 -52.5839       5 -53.3223
       6 -52.2013       7 -52.2357       8 -53.3102       9 -53.0417      10-104.4417
      11-105.3945      12-105.2653      13-105.1632      14-104.7465      15-104.6942
      16-104.5108      17-105.1605      18-105.4797      19-105.7971      20-104.7805
      21-106.0805      22-105.0763      23-104.5406      24 -85.6966      25 -85.5284
      26 -85.1425      27 -84.9977      28 -85.4695      29 -85.7253      30 -85.6132
      31 -84.2674      32 -85.1689      33 -84.9574      34 -84.4145      35 -84.7346
      36 -85.3351      37 -85.1705      38-124.7165      39-125.8056      40-124.1169
      41-125.3574      42-124.3565      43-124.3320      44-125.3116      45-125.4646
      46-125.4430      47-124.0700      48-125.6299      49-125.0789      50-125.8224
      51-125.6327      52-125.3301      53-124.5891      54-124.8855      55-125.8001
      56-122.4184      57-125.8132      58-124.6333      59-126.8055      60-123.6993
      61-123.7028      62-126.7769      63-123.8261      64-125.1349      65-122.4118
      66-123.8411      67-124.6574      68-122.6138      69-126.6394      70-125.9231
      71-125.9180      72-125.2472      73-125.5852      74-124.5204      75-124.0058
      76-125.0544      77-126.3150      78-125.1387      79-125.1270      80-125.5474
      81-124.9373      82-125.1268      83-125.1335      84-123.5723      85-125.8003
      86-123.5997      87-126.0302      88-123.7884      89-124.5042      90-125.5830
      91-126.2262      92-124.5472      93-124.8556      94-125.5474      95-125.5820
      96-125.0775      97-125.5382      98-125.3271      99-125.3733     100-124.5938
     101-125.0029     102-125.0623     103-125.2382     104-124.9147     105-125.6494
     106-125.2276     107-125.1868     108-124.7814     109-125.2521
 
 
 
 E-fermi :   1.6071     XC(G=0):  -6.8889     alpha+bet : -6.3230

 Fermi energy:         1.6071055090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2689      1.00000
      2    -139.2563      1.00000
      3    -138.9880      1.00000
      4    -138.8020      1.00000
      5    -138.5245      1.00000
      6    -138.1700      1.00000
      7    -138.1343      1.00000
      8    -138.0605      1.00000
      9    -113.1502      1.00000
     10    -106.9036      1.00000
     11    -106.6218      1.00000
     12    -106.3057      1.00000
     13    -106.2155      1.00000
     14    -106.0899      1.00000
     15    -105.9853      1.00000
     16    -105.9823      1.00000
     17    -105.9018      1.00000
     18    -105.6044      1.00000
     19    -105.5700      1.00000
     20    -105.5179      1.00000
     21    -105.3648      1.00000
     22    -105.3342      1.00000
     23    -105.2657      1.00000
     24     -93.5158      1.00000
     25     -93.5089      1.00000
     26     -93.4947      1.00000
     27     -93.4755      1.00000
     28     -93.4443      1.00000
     29     -93.4313      1.00000
     30     -93.2306      1.00000
     31     -93.2135      1.00000
     32     -93.1679      1.00000
     33     -93.0518      1.00000
     34     -93.0260      1.00000
     35     -92.9709      1.00000
     36     -92.7863      1.00000
     37     -92.7418      1.00000
     38     -92.6891      1.00000
     39     -92.4401      1.00000
     40     -92.4046      1.00000
     41     -92.3754      1.00000
     42     -92.3571      1.00000
     43     -92.3318      1.00000
     44     -92.3303      1.00000
     45     -92.2856      1.00000
     46     -92.2719      1.00000
     47     -92.2209      1.00000
     48     -69.0910      1.00000
     49     -69.0672      1.00000
     50     -69.0478      1.00000
     51     -66.6447      1.00000
     52     -66.6325      1.00000
     53     -66.6225      1.00000
     54     -66.3675      1.00000
     55     -66.3488      1.00000
     56     -66.3353      1.00000
     57     -66.0651      1.00000
     58     -66.0391      1.00000
     59     -65.9972      1.00000
     60     -65.9770      1.00000
     61     -65.9404      1.00000
     62     -65.9190      1.00000
     63     -65.8616      1.00000
     64     -65.8081      1.00000
     65     -65.7850      1.00000
     66     -65.7453      1.00000
     67     -65.7426      1.00000
     68     -65.7189      1.00000
     69     -65.7183      1.00000
     70     -65.6803      1.00000
     71     -65.6724      1.00000
     72     -65.6572      1.00000
     73     -65.6357      1.00000
     74     -65.5961      1.00000
     75     -65.3901      1.00000
     76     -65.3383      1.00000
     77     -65.3374      1.00000
     78     -65.3115      1.00000
     79     -65.2959      1.00000
     80     -65.2694      1.00000
     81     -65.2591      1.00000
     82     -65.2437      1.00000
     83     -65.1811      1.00000
     84     -65.1469      1.00000
     85     -65.1191      1.00000
     86     -65.1063      1.00000
     87     -65.0642      1.00000
     88     -65.0240      1.00000
     89     -65.0225      1.00000
     90     -65.0148      1.00000
     91     -65.0009      1.00000
     92     -64.9397      1.00000
     93     -25.4829      1.00000
     94     -25.4309      1.00000
     95     -25.3293      1.00000
     96     -24.6487      1.00000
     97     -24.6145      1.00000
     98     -24.5706      1.00000
     99     -24.4104      1.00000
    100     -24.3623      1.00000
    101     -24.3266      1.00000
    102     -24.2840      1.00000
    103     -24.1355      1.00000
    104     -24.1270      1.00000
    105     -23.7627      1.00000
    106     -23.6031      1.00000
    107     -23.2695      1.00000
    108     -22.9793      1.00000
    109     -22.8766      1.00000
    110     -22.8511      1.00000
    111     -22.7235      1.00000
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    520       9.8676      0.00000
 Fermi energy:         1.6071055090

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2689      1.00000
      2    -139.2562      1.00000
      3    -138.9880      1.00000
      4    -138.8017      1.00000
      5    -138.5244      1.00000
      6    -138.1700      1.00000
      7    -138.1345      1.00000
      8    -138.0605      1.00000
      9    -113.1226      1.00000
     10    -106.9036      1.00000
     11    -106.6218      1.00000
     12    -106.3056      1.00000
     13    -106.2155      1.00000
     14    -106.0898      1.00000
     15    -105.9853      1.00000
     16    -105.9823      1.00000
     17    -105.9018      1.00000
     18    -105.6044      1.00000
     19    -105.5701      1.00000
     20    -105.5179      1.00000
     21    -105.3648      1.00000
     22    -105.3342      1.00000
     23    -105.2657      1.00000
     24     -93.5157      1.00000
     25     -93.5089      1.00000
     26     -93.4947      1.00000
     27     -93.4755      1.00000
     28     -93.4443      1.00000
     29     -93.4313      1.00000
     30     -93.2305      1.00000
     31     -93.2134      1.00000
     32     -93.1678      1.00000
     33     -93.0515      1.00000
     34     -93.0260      1.00000
     35     -92.9707      1.00000
     36     -92.7864      1.00000
     37     -92.7419      1.00000
     38     -92.6891      1.00000
     39     -92.4401      1.00000
     40     -92.4046      1.00000
     41     -92.3753      1.00000
     42     -92.3570      1.00000
     43     -92.3316      1.00000
     44     -92.3304      1.00000
     45     -92.2856      1.00000
     46     -92.2719      1.00000
     47     -92.2209      1.00000
     48     -69.0631      1.00000
     49     -69.0139      1.00000
     50     -68.9965      1.00000
     51     -66.6447      1.00000
     52     -66.6325      1.00000
     53     -66.6225      1.00000
     54     -66.3675      1.00000
     55     -66.3488      1.00000
     56     -66.3353      1.00000
     57     -66.0649      1.00000
     58     -66.0390      1.00000
     59     -65.9971      1.00000
     60     -65.9770      1.00000
     61     -65.9404      1.00000
     62     -65.9191      1.00000
     63     -65.8615      1.00000
     64     -65.8081      1.00000
     65     -65.7849      1.00000
     66     -65.7453      1.00000
     67     -65.7426      1.00000
     68     -65.7189      1.00000
     69     -65.7183      1.00000
     70     -65.6803      1.00000
     71     -65.6724      1.00000
     72     -65.6572      1.00000
     73     -65.6357      1.00000
     74     -65.5961      1.00000
     75     -65.3900      1.00000
     76     -65.3384      1.00000
     77     -65.3373      1.00000
     78     -65.3116      1.00000
     79     -65.2959      1.00000
     80     -65.2694      1.00000
     81     -65.2591      1.00000
     82     -65.2438      1.00000
     83     -65.1811      1.00000
     84     -65.1470      1.00000
     85     -65.1191      1.00000
     86     -65.1063      1.00000
     87     -65.0642      1.00000
     88     -65.0240      1.00000
     89     -65.0225      1.00000
     90     -65.0148      1.00000
     91     -65.0008      1.00000
     92     -64.9397      1.00000
     93     -25.4829      1.00000
     94     -25.4234      1.00000
     95     -25.3292      1.00000
     96     -24.6487      1.00000
     97     -24.6142      1.00000
     98     -24.5705      1.00000
     99     -24.4102      1.00000
    100     -24.3619      1.00000
    101     -24.3263      1.00000
    102     -24.2731      1.00000
    103     -24.1350      1.00000
    104     -24.1223      1.00000
    105     -23.7627      1.00000
    106     -23.6029      1.00000
    107     -23.2694      1.00000
    108     -22.9762      1.00000
    109     -22.8763      1.00000
    110     -22.8506      1.00000
    111     -22.7163      1.00000
    112     -22.6892      1.00000
    113     -22.6425      1.00000
    114     -22.5732      1.00000
    115     -22.4834      1.00000
    116     -22.4701      1.00000
    117     -22.3725      1.00000
    118     -22.3260      1.00000
    119     -22.3148      1.00000
    120     -22.2804      1.00000
    121     -22.2281      1.00000
    122     -22.2168      1.00000
    123     -22.1644      1.00000
    124     -22.1430      1.00000
    125     -22.0718      1.00000
    126     -22.0579      1.00000
    127     -22.0335      1.00000
    128     -22.0094      1.00000
    129     -21.9111      1.00000
    130     -21.8990      1.00000
    131     -21.8822      1.00000
    132     -21.8564      1.00000
    133     -21.8469      1.00000
    134     -21.8195      1.00000
    135     -21.8054      1.00000
    136     -21.7920      1.00000
    137     -21.7217      1.00000
    138     -21.6862      1.00000
    139     -21.6299      1.00000
    140     -21.5646      1.00000
    141     -21.5291      1.00000
    142     -21.4576      1.00000
    143     -21.4538      1.00000
    144     -21.3520      1.00000
    145     -21.3135      1.00000
    146     -21.2447      1.00000
    147     -21.1827      1.00000
    148     -21.1334      1.00000
    149     -21.0564      1.00000
    150     -20.8043      1.00000
    151     -20.7212      1.00000
    152     -20.5784      1.00000
    153     -20.5423      1.00000
    154     -20.5346      1.00000
    155     -20.4603      1.00000
    156     -20.2862      1.00000
    157     -20.2317      1.00000
    158     -20.1699      1.00000
    159     -20.0779      1.00000
    160     -19.9322      1.00000
    161     -19.8877      1.00000
    162     -18.6711      1.00000
    163     -18.4969      1.00000
    164     -18.4745      1.00000
    165     -13.9003      1.00000
    166     -13.6836      1.00000
    167     -13.4034      1.00000
    168     -12.6740      1.00000
    169     -12.5158      1.00000
    170     -12.3995      1.00000
    171     -12.2744      1.00000
    172     -11.7314      1.00000
    173     -11.6551      1.00000
    174     -11.5705      1.00000
    175     -11.4520      1.00000
    176     -11.3363      1.00000
    177     -11.1607      1.00000
    178     -10.9356      1.00000
    179     -10.7770      1.00000
    180     -10.6084      1.00000
    181     -10.4892      1.00000
    182     -10.3989      1.00000
    183     -10.2603      1.00000
    184     -10.1105      1.00000
    185     -10.0633      1.00000
    186     -10.0346      1.00000
    187      -9.9661      1.00000
    188      -9.9065      1.00000
    189      -9.7959      1.00000
    190      -9.7809      1.00000
    191      -9.7536      1.00000
    192      -9.6553      1.00000
    193      -9.6010      1.00000
    194      -9.5165      1.00000
    195      -9.4442      1.00000
    196      -9.3924      1.00000
    197      -9.2915      1.00000
    198      -9.2213      1.00000
    199      -9.1793      1.00000
    200      -9.1152      1.00000
    201      -9.0888      1.00000
    202      -9.0158      1.00000
    203      -8.9721      1.00000
    204      -8.9446      1.00000
    205      -8.8636      1.00000
    206      -8.8244      1.00000
    207      -8.7187      1.00000
    208      -8.6748      1.00000
    209      -8.6467      1.00000
    210      -8.6183      1.00000
    211      -8.5861      1.00000
    212      -8.5614      1.00000
    213      -8.5091      1.00000
    214      -8.4694      1.00000
    215      -8.4153      1.00000
    216      -8.3085      1.00000
    217      -8.2093      1.00000
    218      -8.1126      1.00000
    219      -7.9486      1.00000
    220      -7.7551      1.00000
    221      -7.7295      1.00000
    222      -7.6690      1.00000
    223      -7.5813      1.00000
    224      -7.4584      1.00000
    225      -7.3618      1.00000
    226      -7.2911      1.00000
    227      -7.2562      1.00000
    228      -7.1967      1.00000
    229      -7.1106      1.00000
    230      -6.9760      1.00000
    231      -6.9493      1.00000
    232      -6.9111      1.00000
    233      -6.8681      1.00000
    234      -6.7631      1.00000
    235      -6.7456      1.00000
    236      -6.6893      1.00000
    237      -6.6220      1.00000
    238      -6.5630      1.00000
    239      -6.5554      1.00000
    240      -6.5420      1.00000
    241      -6.5231      1.00000
    242      -6.4896      1.00000
    243      -6.4584      1.00000
    244      -6.4150      1.00000
    245      -6.3943      1.00000
    246      -6.3777      1.00000
    247      -6.3639      1.00000
    248      -6.3111      1.00000
    249      -6.2912      1.00000
    250      -6.2793      1.00000
    251      -6.2703      1.00000
    252      -6.2247      1.00000
    253      -6.2213      1.00000
    254      -6.1826      1.00000
    255      -6.1613      1.00000
    256      -6.1119      1.00000
    257      -6.0809      1.00000
    258      -6.0334      1.00000
    259      -5.9857      1.00000
    260      -5.9692      1.00000
    261      -5.9214      1.00000
    262      -5.8893      1.00000
    263      -5.8263      1.00000
    264      -5.7438      1.00000
    265      -5.7079      1.00000
    266      -5.7020      1.00000
    267      -5.6752      1.00000
    268      -5.6619      1.00000
    269      -5.6186      1.00000
    270      -5.5494      1.00000
    271      -5.5066      1.00000
    272      -5.4705      1.00000
    273      -5.4471      1.00000
    274      -5.3988      1.00000
    275      -5.3202      1.00000
    276      -5.2879      1.00000
    277      -5.2642      1.00000
    278      -5.2313      1.00000
    279      -5.2064      1.00000
    280      -5.1805      1.00000
    281      -5.1373      1.00000
    282      -5.1305      1.00000
    283      -5.1079      1.00000
    284      -5.0713      1.00000
    285      -5.0548      1.00000
    286      -5.0286      1.00000
    287      -5.0046      1.00000
    288      -4.9743      1.00000
    289      -4.9336      1.00000
    290      -4.9127      1.00000
    291      -4.8939      1.00000
    292      -4.8490      1.00000
    293      -4.8434      1.00000
    294      -4.8077      1.00000
    295      -4.7834      1.00000
    296      -4.7468      1.00000
    297      -4.7184      1.00000
    298      -4.6940      1.00000
    299      -4.6880      1.00000
    300      -4.6537      1.00000
    301      -4.5849      1.00000
    302      -4.5803      1.00000
    303      -4.5730      1.00000
    304      -4.5336      1.00000
    305      -4.5107      1.00000
    306      -4.5080      1.00000
    307      -4.4670      1.00000
    308      -4.4605      1.00000
    309      -4.4459      1.00000
    310      -4.4013      1.00000
    311      -4.3703      1.00000
    312      -4.3642      1.00000
    313      -4.3482      1.00000
    314      -4.3298      1.00000
    315      -4.3166      1.00000
    316      -4.2684      1.00000
    317      -4.2289      1.00000
    318      -4.2084      1.00000
    319      -4.1420      1.00000
    320      -4.1213      1.00000
    321      -4.1163      1.00000
    322      -4.0925      1.00000
    323      -4.0557      1.00000
    324      -4.0513      1.00000
    325      -4.0349      1.00000
    326      -4.0127      1.00000
    327      -3.9981      1.00000
    328      -3.9779      1.00000
    329      -3.9628      1.00000
    330      -3.9573      1.00000
    331      -3.9161      1.00000
    332      -3.8965      1.00000
    333      -3.8772      1.00000
    334      -3.8652      1.00000
    335      -3.8222      1.00000
    336      -3.8034      1.00000
    337      -3.7717      1.00000
    338      -3.7576      1.00000
    339      -3.7227      1.00000
    340      -3.6839      1.00000
    341      -3.6542      1.00000
    342      -3.6291      1.00000
    343      -3.5926      1.00000
    344      -3.5860      1.00000
    345      -3.5502      1.00000
    346      -3.5359      1.00000
    347      -3.4907      1.00000
    348      -3.4686      1.00000
    349      -3.4392      1.00000
    350      -3.4323      1.00000
    351      -3.3992      1.00000
    352      -3.3680      1.00000
    353      -3.3266      1.00000
    354      -3.2899      1.00000
    355      -3.2628      1.00000
    356      -3.2188      1.00000
    357      -3.2033      1.00000
    358      -3.1648      1.00000
    359      -3.1394      1.00000
    360      -3.1075      1.00000
    361      -3.0905      1.00000
    362      -3.0716      1.00000
    363      -3.0314      1.00000
    364      -2.9883      1.00000
    365      -2.9558      1.00000
    366      -2.9292      1.00000
    367      -2.8914      1.00000
    368      -2.8818      1.00000
    369      -2.8475      1.00000
    370      -2.8035      1.00000
    371      -2.7307      1.00000
    372      -2.6933      1.00000
    373      -2.6068      1.00000
    374      -2.5212      1.00000
    375      -2.3823      1.00000
    376      -2.1767      1.00000
    377      -2.1564      1.00000
    378      -2.1488      1.00000
    379      -1.9866      1.00000
    380      -1.9596      1.00000
    381       0.3517      1.00000
    382       0.3952      1.00000
    383       0.4065      1.00000
    384       0.4230      1.00000
    385       0.5910      1.00000
    386       2.4834      0.00000
    387       3.6874      0.00000
    388       4.3745      0.00000
    389       4.4816      0.00000
    390       4.8890      0.00000
    391       4.9672      0.00000
    392       5.0558      0.00000
    393       5.0680      0.00000
    394       5.2660      0.00000
    395       5.3973      0.00000
    396       5.5532      0.00000
    397       5.5667      0.00000
    398       5.6864      0.00000
    399       5.7554      0.00000
    400       5.8181      0.00000
    401       5.8748      0.00000
    402       5.9621      0.00000
    403       5.9925      0.00000
    404       6.0291      0.00000
    405       6.0362      0.00000
    406       6.0815      0.00000
    407       6.2348      0.00000
    408       6.2798      0.00000
    409       6.3224      0.00000
    410       6.4153      0.00000
    411       6.5394      0.00000
    412       6.5547      0.00000
    413       6.6449      0.00000
    414       6.6862      0.00000
    415       6.7274      0.00000
    416       6.7730      0.00000
    417       6.8085      0.00000
    418       6.8412      0.00000
    419       6.8481      0.00000
    420       6.8768      0.00000
    421       6.9470      0.00000
    422       6.9956      0.00000
    423       7.0152      0.00000
    424       7.0438      0.00000
    425       7.0539      0.00000
    426       7.0848      0.00000
    427       7.1048      0.00000
    428       7.1159      0.00000
    429       7.1603      0.00000
    430       7.2143      0.00000
    431       7.2259      0.00000
    432       7.2540      0.00000
    433       7.2831      0.00000
    434       7.3137      0.00000
    435       7.3191      0.00000
    436       7.3408      0.00000
    437       7.3718      0.00000
    438       7.3950      0.00000
    439       7.4352      0.00000
    440       7.4527      0.00000
    441       7.4908      0.00000
    442       7.5363      0.00000
    443       7.5492      0.00000
    444       7.5765      0.00000
    445       7.6136      0.00000
    446       7.6498      0.00000
    447       7.6593      0.00000
    448       7.6883      0.00000
    449       7.6998      0.00000
    450       7.7163      0.00000
    451       7.7521      0.00000
    452       7.7956      0.00000
    453       7.8217      0.00000
    454       7.8408      0.00000
    455       7.8867      0.00000
    456       7.8971      0.00000
    457       7.9396      0.00000
    458       7.9620      0.00000
    459       7.9755      0.00000
    460       7.9877      0.00000
    461       8.0538      0.00000
    462       8.0598      0.00000
    463       8.0903      0.00000
    464       8.1041      0.00000
    465       8.1220      0.00000
    466       8.1573      0.00000
    467       8.2148      0.00000
    468       8.2353      0.00000
    469       8.2727      0.00000
    470       8.3197      0.00000
    471       8.3372      0.00000
    472       8.3657      0.00000
    473       8.3713      0.00000
    474       8.4204      0.00000
    475       8.4372      0.00000
    476       8.4724      0.00000
    477       8.5020      0.00000
    478       8.5267      0.00000
    479       8.5691      0.00000
    480       8.5859      0.00000
    481       8.6343      0.00000
    482       8.6645      0.00000
    483       8.6985      0.00000
    484       8.7234      0.00000
    485       8.7388      0.00000
    486       8.7769      0.00000
    487       8.7965      0.00000
    488       8.8235      0.00000
    489       8.8378      0.00000
    490       8.9403      0.00000
    491       8.9602      0.00000
    492       8.9938      0.00000
    493       9.0181      0.00000
    494       9.0379      0.00000
    495       9.0799      0.00000
    496       9.0950      0.00000
    497       9.1128      0.00000
    498       9.1472      0.00000
    499       9.1684      0.00000
    500       9.2051      0.00000
    501       9.2334      0.00000
    502       9.2629      0.00000
    503       9.3121      0.00000
    504       9.3150      0.00000
    505       9.3570      0.00000
    506       9.3934      0.00000
    507       9.4272      0.00000
    508       9.4618      0.00000
    509       9.4842      0.00000
    510       9.5099      0.00000
    511       9.5537      0.00000
    512       9.5670      0.00000
    513       9.6373      0.00000
    514       9.6823      0.00000
    515       9.6939      0.00000
    516       9.7293      0.00000
    517       9.7654      0.00000
    518       9.7904      0.00000
    519       9.8479      0.00000
    520       9.8730      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
-80.008  15.889 -16.210  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.001  -0.013   0.002   0.000  -0.012
-16.210  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.707   0.018   0.008 -63.399   0.015
  0.048  -0.013   0.017   0.018 -72.651  -0.007   0.015 -63.352
 -0.017   0.002  -0.003   0.008  -0.007 -72.700   0.007  -0.006
 -0.010   0.000  -0.002 -63.399   0.015   0.007 -55.337   0.013
  0.043  -0.012   0.007   0.015 -63.352  -0.006   0.013 -55.298
 -0.015   0.001  -0.004   0.007  -0.006 -63.394   0.006  -0.005
  0.001   0.004  -0.015   8.926   0.010   0.003   5.306   0.008
  0.054   0.010  -0.042   0.010   8.957  -0.005   0.008   5.323
 -0.005   0.003  -0.012   0.003  -0.005   8.930   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.009  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.008   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.003  -0.001   0.001   0.007  -0.000  -0.012   0.006  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.005   0.006   0.000
 -0.014   0.006  -0.014  -0.034  -0.001  -0.000  -0.033  -0.000
 -0.012   0.015  -0.065  -0.007  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.004   0.001   0.001  -0.006  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.001  -0.001   0.002
  0.009  -0.008   0.008   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.009   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.023   0.002  -0.004
  0.004   0.001   0.000   0.003   0.001  -0.003   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -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  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.007   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.871 -16.227  -0.014   0.035  -0.016  -0.012   0.030
 15.871   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.014   0.001  -0.005 -72.656   0.004   0.006 -63.366   0.006
  0.035  -0.005  -0.021   0.004 -72.677  -0.002   0.006 -63.368
 -0.016   0.001  -0.002   0.006  -0.002 -72.653   0.005  -0.003
 -0.012   0.001  -0.005 -63.366   0.006   0.005 -55.311   0.007
  0.030  -0.003  -0.013   0.006 -63.368  -0.003   0.007 -55.302
 -0.014   0.001  -0.002   0.005  -0.003 -63.363   0.005  -0.004
 -0.005   0.002  -0.006   8.949  -0.025   0.004   5.344  -0.027
  0.010  -0.008   0.035  -0.025   8.792   0.010  -0.027   5.173
 -0.003   0.005  -0.010   0.004   0.010   8.953   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.007  -0.011  -0.002
  0.006   0.013  -0.017   0.049  -0.015  -0.002   0.046  -0.014
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.009
  0.001  -0.001   0.001   0.005  -0.000  -0.012   0.005  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.005   0.005   0.000
  0.015  -0.006  -0.024  -0.029   0.009   0.000  -0.024   0.007
  0.078  -0.022  -0.095  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.030   0.000   0.006
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.004   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.142  -0.060   0.031   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.001
  0.003   0.001  -0.000   0.004   0.001  -0.001   0.004   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.003  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.001   0.002  -0.026  -0.036   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.000  -0.086
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.003   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.100  -0.001  -0.032  -0.144  -0.028   0.034   0.153   0.031  -0.001  -0.005  -0.001   0.002  -0.064  -0.221   0.026
  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  -0.032   0.000   2.016   0.049   0.001  -0.036  -0.052  -0.001   0.002   0.001   0.000  -0.025   0.076  -0.032  -0.018
  0.001  -0.144   0.002   0.049   2.451  -0.017  -0.052  -0.500   0.017   0.001   0.013  -0.000  -0.006  -0.072  -0.121  -0.008
  0.000  -0.028  -0.000   0.001  -0.017   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.014  -0.016   0.029   0.057
 -0.000   0.034  -0.000  -0.036  -0.052  -0.001   0.063   0.055   0.002  -0.002  -0.001  -0.000   0.028  -0.083   0.035   0.020
 -0.001   0.153  -0.002  -0.052  -0.500   0.017   0.055   0.558  -0.018  -0.001  -0.014   0.000   0.007   0.078   0.131   0.009
 -0.000   0.031   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.060  -0.000   0.000  -0.002   0.015   0.018  -0.032  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.006  -0.014   0.028   0.007   0.015  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.064   0.000   0.076  -0.072  -0.016  -0.083   0.078   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.221   0.000  -0.032  -0.121   0.029   0.035   0.131  -0.032  -0.001  -0.003   0.001   0.000  -0.016   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.057   0.020   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.005  -0.000   0.001  -0.004  -0.024  -0.001   0.005   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000  -0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.006  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.000   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.345   0.000   0.040   0.376  -0.000  -0.001  -0.010  -0.000  -0.003   0.070   0.220  -0.031
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.345   0.001   0.016   0.137   0.003  -0.019  -0.160  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.006
  0.000   0.000  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
 -0.000   0.040  -0.000  -0.005  -0.019  -0.001   0.004   0.024   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.016  -0.000
  0.000   0.376  -0.001  -0.019  -0.160  -0.002   0.024   0.185   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.129  -0.006
 -0.000  -0.000   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000   0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005   0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.070  -0.000  -0.048  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.220  -0.002  -0.015  -0.119  -0.005   0.016   0.129   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.044  -0.008
 -0.000  -0.031   0.000   0.000   0.006  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000   0.000   0.001
  0.000  -0.005   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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      0.0078
    FORNL :  cpu time      0.2521: real time      0.2530
    STRESS:  cpu time      2.5091: real time      2.5160
    FORCOR:  cpu time      0.3871: real time      0.3880
    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  1029.19744  1029.19744  1029.19744
  Ewald    -322.00923 -1049.01669 -6640.59670   488.36986  -272.56735  -430.41361
  Hartree 22616.50680 21962.94217 17188.32700   427.20456  -255.59518  -388.73672
  E(xc)   -4579.32174 -4579.79219 -4579.68611     0.50703     0.04898     0.25899
  Local  -37728.01067-36334.33541-25954.05520  -926.75987   528.31644   819.00444
  n-local   431.47236   435.00921   419.16626    -3.63434    -1.41871    -4.00203
  augment  3757.91705  3755.80883  3753.14912     2.35117    -0.18622     0.46430
  Kinetic 14794.50965 14780.39999 14784.14020    11.92016     1.50135     3.41053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.26165     0.21336    -0.35799    -0.04144     0.09929    -0.01409
  in kB       0.18849     0.15370    -0.25789    -0.02985     0.07153    -0.01015
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.10
      direct lattice vectors                 reciprocal lattice vectors
    13.882644360  0.031624828  0.082918932     0.071941903  0.041429081 -0.000651785
    -6.915406866 12.008577630 -0.004904654    -0.000187639  0.083165629 -0.000303533
     0.092591542  0.048839163 13.324288267    -0.000447774 -0.000227206  0.075054857

  length of vectors
    13.882928009 13.857446117 13.324699482     0.083020666  0.083166394  0.075056537


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.667E+03 0.459E+03 -.976E+03   -.667E+03 -.458E+03 0.984E+03   -.147E+00 -.850E+00 -.829E+01
   0.104E+03 -.220E+03 -.255E+03   -.945E+02 0.220E+03 0.254E+03   -.993E+01 -.787E+00 0.770E+00
   -.124E+03 -.235E+03 -.265E+03   0.129E+03 0.243E+03 0.267E+03   -.454E+01 -.796E+01 -.164E+01
   -.249E+03 0.124E+03 -.235E+03   0.242E+03 -.133E+03 0.238E+03   0.642E+01 0.897E+01 -.289E+01
   -.297E+03 -.284E+02 -.302E+03   0.286E+03 0.286E+02 0.299E+03   0.109E+02 -.176E+00 0.325E+01
   0.295E+03 -.591E+02 0.283E+03   -.304E+03 0.595E+02 -.286E+03   0.900E+01 -.370E+00 0.253E+01
   0.165E+03 -.332E+02 0.264E+03   -.173E+03 0.337E+02 -.265E+03   0.888E+01 -.476E+00 0.112E+01
   0.188E+03 0.276E+03 0.315E+03   -.182E+03 -.267E+03 -.311E+03   -.604E+01 -.959E+01 -.424E+01
   0.729E+02 0.168E+03 0.243E+03   -.687E+02 -.158E+03 -.242E+03   -.418E+01 -.986E+01 -.786E+00
   -.148E+03 -.222E+03 -.189E+03   0.142E+03 0.231E+03 0.190E+03   0.603E+01 -.849E+01 -.152E+01
   0.291E+03 0.105E+03 -.215E+03   -.287E+03 -.106E+03 0.217E+03   -.373E+01 0.470E+00 -.247E+01
   -.114E+03 -.259E+03 0.216E+03   0.118E+03 0.255E+03 -.221E+03   -.435E+01 0.372E+01 0.471E+01
   0.287E+03 -.644E+02 -.216E+03   -.286E+03 0.584E+02 0.218E+03   -.105E+01 0.596E+01 -.244E+01
   -.138E+02 -.336E+03 0.262E+03   0.279E+01 0.337E+03 -.266E+03   0.110E+02 -.121E+01 0.387E+01
   -.146E+03 -.259E+03 0.228E+03   0.155E+03 0.255E+03 -.234E+03   -.935E+01 0.402E+01 0.626E+01
   0.182E+03 -.980E+02 0.261E+03   -.192E+03 0.102E+03 -.265E+03   0.103E+02 -.439E+01 0.483E+01
   0.171E+03 -.147E+02 0.268E+03   -.171E+03 0.191E+02 -.271E+03   0.430E-01 -.449E+01 0.212E+01
   0.275E+02 -.562E+02 -.202E+03   -.308E+02 0.513E+02 0.207E+03   0.326E+01 0.493E+01 -.489E+01
   -.110E+03 0.179E+03 -.187E+03   0.109E+03 -.175E+03 0.186E+03   0.874E+00 -.379E+01 0.534E+00
   0.645E+02 -.346E+03 -.595E+01   -.628E+02 0.357E+03 0.111E+02   -.169E+01 -.114E+02 -.519E+01
   0.829E+02 0.197E+03 0.175E+03   -.818E+02 -.198E+03 -.176E+03   -.114E+01 0.421E+00 0.732E+00
   -.234E+03 0.450E+02 0.117E+03   0.232E+03 -.406E+02 -.118E+03   0.114E+01 -.442E+01 0.109E+01
   0.312E+01 -.197E+03 -.239E+03   -.217E+01 0.208E+03 0.244E+03   -.946E+00 -.108E+02 -.545E+01
   0.824E+01 0.132E+03 0.100E+03   -.937E+01 -.126E+03 -.966E+02   0.118E+01 -.650E+01 -.384E+01
   -.109E+03 0.779E+01 -.933E+02   0.107E+03 -.426E+01 0.905E+02   0.217E+01 -.373E+01 0.299E+01
   -.113E+02 -.849E+02 0.712E+02   0.989E+01 0.863E+02 -.696E+02   0.148E+01 -.155E+01 -.166E+01
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 -----------------------------------------------------------------------------------------------
   -.154E+01 0.241E+02 0.154E+01   -.682E-12 -.199E-12 0.568E-13   0.168E+01 -.244E+02 -.191E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19325      9.43266     13.21949        -0.015652     -0.076438      0.045940
     -1.49488     10.51776     10.47685         0.000257      0.012892     -0.008303
      5.39017      6.66688      6.05615        -0.031490     -0.004173      0.035134
      1.78962      5.44220     10.34088        -0.010221      0.000698      0.000566
      8.57367      1.54141      6.11627         0.008385      0.000752     -0.009608
     -1.42373     10.73897      7.31106        -0.009535     -0.006239     -0.021793
      5.38498      6.62661      2.87502        -0.004637      0.026737     -0.031501
      1.55003      5.47952      7.23230         0.017975      0.002370     -0.000264
      8.53124      1.39372      3.01050        -0.026078     -0.002649     -0.015026
     -1.43099      2.69170      1.58407         0.020947     -0.008558      0.027877
     -1.38473      5.42798     10.48413        -0.003997      0.011412     -0.026541
      3.01138      8.21973      7.15546        -0.001915      0.012981     -0.021111
      5.42611      1.56083      6.23603        -0.000519     -0.013785     -0.002222
     10.89580      0.19949     11.78815         0.012772      0.001293     -0.007090
     10.02409      4.15616      2.78747         0.007663      0.015134     -0.014699
     -2.91104      8.11726      7.15052         0.010290      0.028409      0.000245
      4.07262      3.92748      2.80027        -0.006221     -0.026951     -0.018463
      5.29185      9.39867      1.66144        -0.028842     -0.010148     -0.013786
     -3.66704     11.90814      1.53022        -0.011369      0.014361      0.021873
      1.49692     10.81224     10.63849         0.009781     -0.000957      0.011734
      8.52572      9.29440     11.83747        -0.004391      0.009766      0.006104
      1.74642      2.77563     11.75603        -0.018680      0.000692     -0.026534
      8.42588      6.71565      6.23927         0.006765     -0.015485      0.027095
     -1.49701      5.34655      7.29952        -0.007063      0.014452     -0.037972
      8.45492      9.31354      1.63339        -0.035326     -0.030241      0.022383
     -3.75247     12.00666     11.71987         0.015274     -0.030438      0.023646
      5.48869      1.21449      3.01961         0.028716      0.014690      0.009645
      5.44699      9.44211     11.75967        -0.033159      0.046572      0.010406
      3.17550      8.15554     10.39094        -0.008566      0.009470      0.076575
     10.12516      4.11967      6.04953        -0.000987     -0.031205     -0.051118
     -1.26454      2.65220     11.68976        -0.015456     -0.017283      0.014188
      1.57825     10.88912      7.38524        -0.011310      0.016229     -0.030225
     -3.00419      7.96590     10.40672         0.014540     -0.009932     -0.004147
      1.60002      2.55114      1.66379        -0.024491      0.012546      0.075340
     10.86240      0.12926      1.71454         0.009938      0.005698      0.008366
      8.37957      6.71486      2.96725         0.023710     -0.036199     -0.106004
      3.82755      4.10796      6.03006        -0.000879      0.015917     -0.048038
     11.66348      1.26539      2.32134         0.002153      0.008041      0.007341
     -2.23176      9.16225     11.05739        -0.008812     -0.004388      0.022261
      0.27419      5.84458     10.63351        -0.008871     -0.006100      0.008975
     -1.91891      6.66345      6.72027         0.029102     -0.040680     -0.024836
      1.82439      6.98434      6.83131         0.013480      0.020012     -0.016792
      7.10061      1.99780      6.46101         0.009420      0.004113      0.025034
      4.94291     10.77689     11.28348         0.014101     -0.050367     -0.024250
      7.02818      9.67614      1.97847         0.040036      0.009620      0.026694
     -4.80691     10.90880     11.55259         0.015512     -0.000798     -0.005312
      8.85630      2.87766      2.58527        -0.002133     -0.001010     -0.032031
      4.55430      5.32161      6.63336         0.017615      0.020832      0.008570
      5.06322      2.53220      2.38111         0.004585     -0.036836     -0.032494
      2.26643      9.19458     11.03596        -0.016519     -0.006025      0.010025
      0.16989     10.82541      6.76607        -0.002843      0.007488     -0.012966
      9.25920      5.16742      6.68445        -0.018937      0.027866      0.026895
      0.14314      2.57257     11.08618         0.017980      0.009335     -0.009240
      2.17254      1.16535      2.00502        -0.001204      0.013328      0.030527
      6.98449      6.66621      2.33244        -0.001769      0.017847      0.004244
     11.52771      4.06595      2.05814         0.000727      0.007875     -0.006713
     -2.55674     11.73366     10.77736        -0.020151      0.002076     -0.004805
     -1.87980      4.01063     11.34440        -0.013189     -0.022358      0.018795
     -2.27746      4.17110      6.56303         0.012826      0.009913     -0.014514
      4.49739      7.93636      6.38072        -0.011612      0.004700      0.040990
      4.88748      0.17394      7.07407         0.003334     -0.018162      0.013466
      4.61719      8.28469     11.03359         0.016414     -0.008215     -0.010962
      4.75157      8.02199      2.48335        -0.008956     -0.013098      0.000404
      4.73985      0.03610      2.40850         0.020016      0.001294      0.002313
     -4.50138      7.96445      6.64954        -0.010830     -0.014614     -0.008704
      2.40288      4.22515     11.14152        -0.000306      0.011227      0.000149
      2.44411      3.63837      2.31173        -0.025194     -0.000417     -0.019858
      9.33259      0.08018     11.20505        -0.013362      0.021828     -0.000285
      8.96358      8.14411      2.57289        -0.003017      0.024241      0.013751
      9.08572      0.27871      7.04077         0.010267     -0.014270     -0.007278
      2.31332      4.33420      6.32092         0.013368     -0.000524     -0.023459
     -4.47027      8.13593     10.78947        -0.000851     -0.010955     -0.004917
      9.37747      0.26388      2.17758        -0.000017     -0.011930     -0.018369
      0.19427      2.64460      2.22111         0.030620      0.001883     -0.000641
     -0.12237     10.72093     11.21170         0.012366     -0.003817      0.020442
     -2.45588      6.69592     11.02335        -0.012166      0.015791      0.015880
     -0.02543      5.04013      6.95763        -0.000372      0.010578     -0.018670
      2.44090      9.82942      6.74054         0.005694     -0.011495     -0.021473
      4.31390      2.84987      6.71008        -0.009567     -0.009040      0.022762
      6.86976      9.18278     11.31424         0.036288      0.014449     -0.011819
      4.45611     10.80451      2.22753         0.006734      0.005435      0.028234
      2.62135      1.33431     11.29702        -0.007943      0.004274     -0.034449
      9.26199      5.68770      2.32317        -0.000463      0.020031      0.016425
      6.80279      6.62766      6.76251         0.004927     -0.015764      0.011027
      6.98214      0.96988      2.68718        -0.006830      0.006016     -0.040673
     -2.08625      9.50845      6.57997        -0.016115     -0.015412     -0.003777
      2.75334      6.74449     10.77874        -0.026667     -0.012771      0.017501
      4.71816      5.37045      2.17787         0.015265     -0.010884     -0.010081
     11.76207      1.57917     11.16949         0.007937      0.011467      0.005269
     -4.46138     10.39404      1.85942         0.011277      0.030666      0.015313
      9.68416      2.70907      6.50226         0.017843      0.005575      0.006127
     -1.17116      2.47593     13.19428         0.001451     -0.000034     -0.032141
     -1.33242     10.42049      8.89790         0.001932     -0.002489      0.002310
     -1.75445      5.16625      8.76820         0.014616      0.004423      0.027711
      3.30606      8.31410      8.90830        -0.014953      0.019293     -0.034599
      5.27658      1.24539      4.51448         0.024740      0.026061     -0.012667
      5.29059      9.22462     13.24518         0.014649      0.035962     -0.002527
     -3.22552     12.01297     13.14875        -0.029069      0.025350      0.012204
     10.24043      4.22530      4.56484        -0.029747     -0.006422      0.069600
      5.50485      6.42163      4.46471         0.019833      0.002362      0.028833
     -2.80186      7.99702      8.91917         0.009346      0.006340     -0.025098
      1.97908      5.19400      8.74700        -0.004520      0.003567      0.013755
      4.01313      4.01145      4.54375         0.018237      0.009080     -0.006449
     10.90759      0.16163      0.20618        -0.000302     -0.007223      0.003498
      8.57644      8.81353      0.20174        -0.013672      0.003742      0.005357
      8.80401      1.11937      4.58364        -0.026201      0.013247     -0.019893
      1.51929     10.74304      8.87650         0.000040     -0.026885      0.035292
      1.62387      2.74466      0.15723        -0.001562     -0.038914     -0.040015
      8.36785      6.64453      4.45617        -0.002241     -0.027719      0.052113
 -----------------------------------------------------------------------------------
    total drift:                                0.143881     -0.305262     -0.375578


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13136005 eV

  energy  without entropy=    -1006.13136005  energy(sigma->0) =    -1006.13136005
 
 d Force = 0.1512636E-02[-0.537E-04, 0.308E-02]  d Energy = 0.1333742E-02 0.179E-03
 d Force =-0.5687474E+01[-0.569E+01,-0.568E+01]  d Ewald  =-0.7247812E+01 0.156E+01


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


    POTLOK:  cpu time      2.2747: real time      2.2808


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


 stress matrix after NEB project (eV)
      0.26165     -0.04136     -0.01409
     -0.04144      0.21336      0.10095
     -0.01326      0.09929     -0.35799
  FORCES: max atom, RMS     0.114497    0.036058
  FORCE total and by dimension    0.376455    0.106004
  Stress total and by dimension    0.515748    0.357995


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


    WAVPRE:  cpu time      0.0184: real time      0.0185
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      43046.66 KBytes
  max/ min on nodes  :       1530.14        928.80

    ORTHCH:  cpu time      0.1664: real time      0.1668
    POTLOK:  cpu time      2.2960: real time      2.3018
    EDDIAG:  cpu time      0.4794: real time      0.4808
     LOOP+:  cpu time    281.3248: real time    282.0950


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.6594: real time      2.6664
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6667: real time      2.6737

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) : 0.5309491E-02  (-0.2260745E+00)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938934 magnetization      -0.0067086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61758.74041916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71120814
  PAW double counting   =     84688.92543084   -92122.32039674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.17603083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12605052 eV

  energy without entropy =    -1006.12605052  energy(sigma->0) =    -1006.12605052


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




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


    TRIAL :  cpu time      2.9064: real time      2.9143
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9076: real time      2.9157

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.7822019E-02  (-0.7822019E-02)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938934 magnetization      -0.0067086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61758.74041916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71120814
  PAW double counting   =     84688.92543084   -92122.32039674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.18385285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13387254 eV

  energy without entropy =    -1006.13387254  energy(sigma->0) =    -1006.13387254


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




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


    TRIAL :  cpu time      3.2331: real time      3.2417
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2343: real time      3.2432

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.7517066E-03  (-0.7517062E-03)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938934 magnetization      -0.0067086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61758.74041916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71120814
  PAW double counting   =     84688.92543084   -92122.32039674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.18460456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13462424 eV

  energy without entropy =    -1006.13462424  energy(sigma->0) =    -1006.13462424


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2199: real time      3.2288
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2212: real time      3.2302

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.5319394E-04  (-0.5319202E-04)
 number of electron     771.0000205 magnetization       1.0000001
 augmentation part      164.1938934 magnetization      -0.0067086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61758.74041916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71120814
  PAW double counting   =     84688.92543084   -92122.32039674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.18465775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13467744 eV

  energy without entropy =    -1006.13467744  energy(sigma->0) =    -1006.13467744


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2612: real time      3.2698
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      3.4328: real time      3.4421

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.9676471E-05  (-0.9678837E-05)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2024245 magnetization      -0.0059435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61758.74041916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71120814
  PAW double counting   =     84688.92543084   -92122.32039674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.18466743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13468711 eV

  energy without entropy =    -1006.13468711  energy(sigma->0) =    -1006.13468711


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




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


    POTLOK:  cpu time      0.4932: real time      0.4946
    SETDIJ:  cpu time      1.7846: real time      1.7890
    TRIAL :  cpu time      1.8217: real time      1.8269
    CORREC:  cpu time      3.0970: real time      3.1053
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3353: real time      7.3552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2772982E-02  (-0.2370409E-03)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2062931 magnetization      -0.0058712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61745.63481900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.02045595
  PAW double counting   =     84704.16720148   -92138.24113796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.91777183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13191413 eV

  energy without entropy =    -1006.13191413  energy(sigma->0) =    -1006.13191413


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4228
    SETDIJ:  cpu time      1.8765: real time      1.8814
    TRIAL :  cpu time      1.7451: real time      1.7530
    CORREC:  cpu time      3.1818: real time      3.1903
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3641: real time      7.3873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354334E-03  (-0.1145588E-02)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2112127 magnetization      -0.0061356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61746.61433424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06484167
  PAW double counting   =     84704.58622210   -92139.00142518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.64161115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13214956 eV

  energy without entropy =    -1006.13214956  energy(sigma->0) =    -1006.13214956


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.8692: real time      1.8740
    TRIAL :  cpu time      1.6934: real time      1.6982
    CORREC:  cpu time      3.1381: real time      3.1465
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.2831: real time      7.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8663203E-03  (-0.8022698E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2135014 magnetization      -0.0061516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.60966158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44322211
  PAW double counting   =     84694.71548950   -92128.58963643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.56658671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13301588 eV

  energy without entropy =    -1006.13301588  energy(sigma->0) =    -1006.13301588


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4640
    SETDIJ:  cpu time      1.8746: real time      1.8792
    TRIAL :  cpu time      1.7001: real time      1.7050
    CORREC:  cpu time      3.2444: real time      3.2530
    CHARGE:  cpu time      0.1631: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      7.4457: real time      7.4662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055845E-03  (-0.1264994E-03)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2203650 magnetization      -0.0060894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.96206502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46969295
  PAW double counting   =     84693.47355620   -92127.28825690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.30020593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13312147 eV

  energy without entropy =    -1006.13312147  energy(sigma->0) =    -1006.13312147


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4957: real time      0.4968
    SETDIJ:  cpu time      1.8551: real time      1.8599
    TRIAL :  cpu time      1.9250: real time      1.9304
    CORREC:  cpu time      3.1912: real time      3.1998
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.6072: real time      7.6276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308470E-03  (-0.9977368E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2256861 magnetization      -0.0060154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61753.06894263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47431601
  PAW double counting   =     84693.01059622   -92127.01972083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.00365831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13325232 eV

  energy without entropy =    -1006.13325232  energy(sigma->0) =    -1006.13325232


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4225
    SETDIJ:  cpu time      1.8716: real time      1.8764
    TRIAL :  cpu time      1.7322: real time      1.7370
    CORREC:  cpu time      3.2543: real time      3.2632
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4247: real time      7.4449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8705481E-04  (-0.8821393E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2256810 magnetization      -0.0059880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.99630060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46367856
  PAW double counting   =     84693.22024342   -92127.43714476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.85797322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13333937 eV

  energy without entropy =    -1006.13333937  energy(sigma->0) =    -1006.13333937


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5045
    SETDIJ:  cpu time      1.8659: real time      1.8707
    TRIAL :  cpu time      1.6882: real time      1.6930
    CORREC:  cpu time      3.1474: real time      3.1557
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.3607: real time      7.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5106119E-04  (-0.4969275E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2220414 magnetization      -0.0059981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.61483318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43731948
  PAW double counting   =     84693.63004510   -92127.83708554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.22299350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13339043 eV

  energy without entropy =    -1006.13339043  energy(sigma->0) =    -1006.13339043


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4974: real time      0.4989
    SETDIJ:  cpu time      1.8910: real time      1.8957
    TRIAL :  cpu time      1.7052: real time      1.7101
    CORREC:  cpu time      3.1821: real time      3.1906
    CHARGE:  cpu time      0.1482: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.4248: real time      7.4451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402774E-04  (-0.3799181E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2167999 magnetization      -0.0060192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.32775838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41819700
  PAW double counting   =     84694.08310820   -92128.17245609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.60865241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13340446 eV

  energy without entropy =    -1006.13340446  energy(sigma->0) =    -1006.13340446


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5096: real time      0.5108
    SETDIJ:  cpu time      1.8899: real time      1.8948
    TRIAL :  cpu time      1.7483: real time      1.7532
    CORREC:  cpu time      3.2387: real time      3.2473
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.5256: real time      7.5458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3215668E-05  (-0.3277036E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2140937 magnetization      -0.0060352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.15032323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40440183
  PAW double counting   =     84694.68820246   -92128.64672436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.90312160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13340768 eV

  energy without entropy =    -1006.13340768  energy(sigma->0) =    -1006.13340768


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.8515: real time      1.8563
    TRIAL :  cpu time      1.6982: real time      1.7031
    CORREC:  cpu time      3.1525: real time      3.1611
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2640: real time      7.2838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2991626E-04  (-0.3806938E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2077887 magnetization      -0.0060710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61752.14584319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40281703
  PAW double counting   =     84694.93288431   -92128.84896259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.94849037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13343759 eV

  energy without entropy =    -1006.13343759  energy(sigma->0) =    -1006.13343759


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4232
    SETDIJ:  cpu time      1.8657: real time      1.8706
    TRIAL :  cpu time      1.8007: real time      1.8056
    CORREC:  cpu time      3.1432: real time      3.1520
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3750: real time      7.3952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3820972E-04  (-0.7637935E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.1972804 magnetization      -0.0060484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.96271243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39168652
  PAW double counting   =     84695.31496596   -92129.09876905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.25280403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13347580 eV

  energy without entropy =    -1006.13347580  energy(sigma->0) =    -1006.13347580


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4398
    SETDIJ:  cpu time      1.8548: real time      1.8596
    TRIAL :  cpu time      1.7038: real time      1.7087
    CORREC:  cpu time      3.1606: real time      3.1695
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.3232: real time      7.3432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1062712E-04  (-0.8626909E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.1981933 magnetization      -0.0060657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.58267395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36134770
  PAW double counting   =     84696.37627651   -92130.16586172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.59671094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13346517 eV

  energy without entropy =    -1006.13346517  energy(sigma->0) =    -1006.13346517


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5014: real time      0.5029
    SETDIJ:  cpu time      1.8670: real time      1.8717
    TRIAL :  cpu time      1.7657: real time      1.7707
    CORREC:  cpu time      3.1746: real time      3.1830
    CHARGE:  cpu time      0.1373: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4477: real time      7.4680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9224495E-04  (-0.4162110E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2029490 magnetization      -0.0060154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.30711678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35144419
  PAW double counting   =     84695.82125266   -92129.52120394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.95209077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13355742 eV

  energy without entropy =    -1006.13355742  energy(sigma->0) =    -1006.13355742


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4237: real time      0.4247
    SETDIJ:  cpu time      1.8558: real time      1.8606
    TRIAL :  cpu time      1.7487: real time      1.7537
    CORREC:  cpu time      3.1895: real time      3.1980
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.3907: real time      7.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4177952E-04  (-0.2525263E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2065022 magnetization      -0.0059622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.48232112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36008657
  PAW double counting   =     84695.51936989   -92129.36767610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.63721567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13359920 eV

  energy without entropy =    -1006.13359920  energy(sigma->0) =    -1006.13359920


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4939: real time      0.4951
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.8414: real time      1.8466
    CORREC:  cpu time      3.2131: real time      3.2218
    CHARGE:  cpu time      0.1596: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5695: real time      7.5902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2477820E-04  (-0.7050375E-05)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2066467 magnetization      -0.0059401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.55522483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36581358
  PAW double counting   =     84694.91966379   -92128.80772721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.53030653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362398 eV

  energy without entropy =    -1006.13362398  energy(sigma->0) =    -1006.13362398


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4489
    SETDIJ:  cpu time      1.8686: real time      1.8734
    TRIAL :  cpu time      1.8253: real time      1.8304
    CORREC:  cpu time      3.1487: real time      3.1571
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.4533: real time      7.4736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5588183E-05  (-0.1852180E-05)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2062992 magnetization      -0.0059324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.56673079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36775029
  PAW double counting   =     84694.68387884   -92128.53714675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.55553838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362957 eV

  energy without entropy =    -1006.13362957  energy(sigma->0) =    -1006.13362957


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4955: real time      0.4969
    SETDIJ:  cpu time      1.9601: real time      1.9649
    TRIAL :  cpu time      1.7411: real time      1.7461
    CORREC:  cpu time      3.1640: real time      3.1724
    CHARGE:  cpu time      0.1377: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4997: real time      7.5201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5278853E-06  (-0.1042795E-05)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2059962 magnetization      -0.0059305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.59352712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36942631
  PAW double counting   =     84694.64802522   -92128.48394109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.54776959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362904 eV

  energy without entropy =    -1006.13362904  energy(sigma->0) =    -1006.13362904


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4259
    SETDIJ:  cpu time      1.8624: real time      1.8672
    TRIAL :  cpu time      1.6854: real time      1.6902
    CORREC:  cpu time      3.1712: real time      3.1796
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2826: real time      7.3024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5065522E-06  (-0.6796054E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2057554 magnetization      -0.0059297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.61740111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37068576
  PAW double counting   =     84694.65434058   -92128.48199455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.53341644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362853 eV

  energy without entropy =    -1006.13362853  energy(sigma->0) =    -1006.13362853


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8527: real time      1.8575
    TRIAL :  cpu time      1.7332: real time      1.7380
    CORREC:  cpu time      3.1223: real time      3.1306
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2988: real time      7.3186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4155881E-06  (-0.5234860E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2055626 magnetization      -0.0059294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.63387053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37159933
  PAW double counting   =     84694.65386569   -92128.47394555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.52543428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362812 eV

  energy without entropy =    -1006.13362812  energy(sigma->0) =    -1006.13362812


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4349
    SETDIJ:  cpu time      1.8460: real time      1.8506
    TRIAL :  cpu time      1.7559: real time      1.7610
    CORREC:  cpu time      3.1548: real time      3.1632
    CHARGE:  cpu time      0.1583: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.3498: real time      7.3699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3650784E-06  (-0.4353885E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2054036 magnetization      -0.0059295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.64728492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37235676
  PAW double counting   =     84694.65109961   -92128.46484619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.51911023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362775 eV

  energy without entropy =    -1006.13362775  energy(sigma->0) =    -1006.13362775


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5055: real time      0.5067
    SETDIJ:  cpu time      1.9762: real time      1.9821
    TRIAL :  cpu time      1.8829: real time      1.8876
    CORREC:  cpu time      3.1636: real time      3.1713
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.6673: real time      7.6874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3102759E-06  (-0.3808204E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2052689 magnetization      -0.0059297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.65907906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37302687
  PAW double counting   =     84694.64719779   -92128.45560458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.51332568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362744 eV

  energy without entropy =    -1006.13362744  energy(sigma->0) =    -1006.13362744


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8704: real time      1.8748
    TRIAL :  cpu time      1.7623: real time      1.7667
    CORREC:  cpu time      3.1696: real time      3.1774
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3664: real time      7.3847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2506713E-06  (-0.3424517E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2051528 magnetization      -0.0059302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.66990124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37364297
  PAW double counting   =     84694.64255933   -92128.44636399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.50772149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362719 eV

  energy without entropy =    -1006.13362719  energy(sigma->0) =    -1006.13362719


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4347
    SETDIJ:  cpu time      1.8668: real time      1.8713
    TRIAL :  cpu time      1.8121: real time      1.8166
    CORREC:  cpu time      3.1665: real time      3.1743
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.4327: real time      7.4510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1965673E-06  (-0.3140857E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2050512 magnetization      -0.0059307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.68000831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37421871
  PAW double counting   =     84694.63738051   -92128.43715669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.50221844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362699 eV

  energy without entropy =    -1006.13362699  energy(sigma->0) =    -1006.13362699


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.8640: real time      1.8684
    TRIAL :  cpu time      1.8213: real time      1.8258
    CORREC:  cpu time      3.1510: real time      3.1586
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4121: real time      7.4302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1501612E-06  (-0.2933506E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2049609 magnetization      -0.0059312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.68953623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37476157
  PAW double counting   =     84694.63177805   -92128.42797506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.49681241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362684 eV

  energy without entropy =    -1006.13362684  energy(sigma->0) =    -1006.13362684


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4933: real time      0.4945
    SETDIJ:  cpu time      1.8704: real time      1.8749
    TRIAL :  cpu time      1.8003: real time      1.8049
    CORREC:  cpu time      3.1847: real time      3.1925
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4878: real time      7.5064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1100561E-06  (-0.2792325E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2048796 magnetization      -0.0059316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.69855807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37527630
  PAW double counting   =     84694.62579508   -92128.41876255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.49153472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362673 eV

  energy without entropy =    -1006.13362673  energy(sigma->0) =    -1006.13362673


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4235: real time      0.4245
    SETDIJ:  cpu time      1.8587: real time      1.8631
    TRIAL :  cpu time      1.6847: real time      1.6889
    CORREC:  cpu time      3.1677: real time      3.1754
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.2751: real time      7.2932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7348717E-07  (-0.2705639E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2048051 magnetization      -0.0059320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.70718249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37576902
  PAW double counting   =     84694.61945402   -92128.40946494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.48635949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362666 eV

  energy without entropy =    -1006.13362666  energy(sigma->0) =    -1006.13362666


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4223
    SETDIJ:  cpu time      1.8427: real time      1.8470
    TRIAL :  cpu time      1.7838: real time      1.7882
    CORREC:  cpu time      3.1710: real time      3.1787
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3649: real time      7.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3879541E-07  (-0.2657903E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2047360 magnetization      -0.0059324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.71552798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37624634
  PAW double counting   =     84694.61276363   -92128.40003311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.48123274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362662 eV

  energy without entropy =    -1006.13362662  energy(sigma->0) =    -1006.13362662


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4525
    SETDIJ:  cpu time      1.8873: real time      1.8917
    TRIAL :  cpu time      1.7482: real time      1.7526
    CORREC:  cpu time      3.1686: real time      3.1764
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3948: real time      7.4131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6562914E-08  (-0.2605006E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2046705 magnetization      -0.0059329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.72368093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37671299
  PAW double counting   =     84694.60574539   -92128.39044127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.47612001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362661 eV

  energy without entropy =    -1006.13362661  energy(sigma->0) =    -1006.13362661


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4328: real time      0.4338
    SETDIJ:  cpu time      1.9561: real time      1.9607
    TRIAL :  cpu time      1.8293: real time      1.8338
    CORREC:  cpu time      3.1920: real time      3.1998
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5493: real time      7.5680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446460E-07  (-0.2526106E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2046068 magnetization      -0.0059334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.73160349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37716665
  PAW double counting   =     84694.59858390   -92128.38082150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.47110942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362663 eV

  energy without entropy =    -1006.13362663  energy(sigma->0) =    -1006.13362663


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.8576: real time      1.8619
    TRIAL :  cpu time      1.6883: real time      1.6925
    CORREC:  cpu time      3.1346: real time      3.1422
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.2685: real time      7.2866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2166780E-07  (-0.2466073E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2045440 magnetization      -0.0059338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.73920807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37760222
  PAW double counting   =     84694.59154492   -92128.37139381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.46632914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362665 eV

  energy without entropy =    -1006.13362665  energy(sigma->0) =    -1006.13362665


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      1.8219: real time      1.8264
    CORREC:  cpu time      3.1877: real time      3.1955
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.4455: real time      7.4639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2695015E-07  (-0.2448636E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2044810 magnetization      -0.0059343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.74655042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37802274
  PAW double counting   =     84694.58466791   -92128.36218553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.46173861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362668 eV

  energy without entropy =    -1006.13362668  energy(sigma->0) =    -1006.13362668


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.8597: real time      1.8641
    TRIAL :  cpu time      1.7666: real time      1.7710
    CORREC:  cpu time      3.1575: real time      3.1652
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3755: real time      7.3939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3821333E-07  (-0.2485588E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2044167 magnetization      -0.0059347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.75375282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37843506
  PAW double counting   =     84694.57784910   -92128.35306524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.45725004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362671 eV

  energy without entropy =    -1006.13362671  energy(sigma->0) =    -1006.13362671


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




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4236
    SETDIJ:  cpu time      2.2826: real time      2.2990
    TRIAL :  cpu time      1.8184: real time      1.8233
    CORREC:  cpu time      3.1434: real time      3.1518
    CHARGE:  cpu time      0.1382: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.8064: real time      7.8378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5918264E-07  (-0.2562602E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2043506 magnetization      -0.0059351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.76095324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37884704
  PAW double counting   =     84694.57094224   -92128.34384353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.45277652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362677 eV

  energy without entropy =    -1006.13362677  energy(sigma->0) =    -1006.13362677


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




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8682: real time      1.8731
    TRIAL :  cpu time      1.6851: real time      1.6899
    CORREC:  cpu time      3.1522: real time      3.1606
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2665: real time      7.2862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8908683E-07  (-0.2658406E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2042824 magnetization      -0.0059354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.76823365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37926342
  PAW double counting   =     84694.56377939   -92128.33433352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.44825973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362686 eV

  energy without entropy =    -1006.13362686  energy(sigma->0) =    -1006.13362686


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




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4229: real time      0.4239
    SETDIJ:  cpu time      1.8629: real time      1.8677
    TRIAL :  cpu time      1.7483: real time      1.7532
    CORREC:  cpu time      3.2283: real time      3.2370
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.4072: real time      7.4271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229637E-06  (-0.2682351E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2042139 magnetization      -0.0059357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.77561310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37968528
  PAW double counting   =     84694.55628369   -92128.32445259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.44368750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362699 eV

  energy without entropy =    -1006.13362699  energy(sigma->0) =    -1006.13362699


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




--------------------------------------- Iteration      6(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4503
    SETDIJ:  cpu time      1.8740: real time      1.8788
    TRIAL :  cpu time      1.7530: real time      1.7577
    CORREC:  cpu time      3.1767: real time      3.1855
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3914: real time      7.4115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449807E-06  (-0.2487561E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2041506 magnetization      -0.0059358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.78286332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38009976
  PAW double counting   =     84694.54864501   -92128.31445196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43921384
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362713 eV

  energy without entropy =    -1006.13362713  energy(sigma->0) =    -1006.13362713


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




--------------------------------------- Iteration      6(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      2.0072: real time      2.0125
    TRIAL :  cpu time      1.9398: real time      1.9452
    CORREC:  cpu time      3.1384: real time      3.1467
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.6557: real time      7.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263543E-06  (-0.2185133E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2040943 magnetization      -0.0059358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.78939393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38047339
  PAW double counting   =     84694.54151839   -92128.30516313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43521921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362726 eV

  energy without entropy =    -1006.13362726  energy(sigma->0) =    -1006.13362726


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




--------------------------------------- Iteration      6(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4326
    SETDIJ:  cpu time      1.8485: real time      1.8533
    TRIAL :  cpu time      1.6876: real time      1.6921
    CORREC:  cpu time      3.1402: real time      3.1490
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2543: real time      7.2744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8082134E-07  (-0.1978261E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2040422 magnetization      -0.0059357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.79496092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38079254
  PAW double counting   =     84694.53526915   -92128.29701357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43187176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362734 eV

  energy without entropy =    -1006.13362734  energy(sigma->0) =    -1006.13362734


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




--------------------------------------- Iteration      6(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.8433: real time      1.8481
    TRIAL :  cpu time      1.8360: real time      1.8412
    CORREC:  cpu time      3.1702: real time      3.1787
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4154: real time      7.4356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4240428E-07  (-0.1897161E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2039905 magnetization      -0.0059356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.79985622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38107398
  PAW double counting   =     84694.52968767   -92128.28967871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42901133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362738 eV

  energy without entropy =    -1006.13362738  energy(sigma->0) =    -1006.13362738


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




--------------------------------------- Iteration      6(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4396
    SETDIJ:  cpu time      1.8471: real time      1.8518
    TRIAL :  cpu time      1.7558: real time      1.7609
    CORREC:  cpu time      3.2045: real time      3.2130
    CHARGE:  cpu time      0.1381: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3851: real time      7.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2418528E-07  (-0.1895378E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2039369 magnetization      -0.0059354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.80442616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38133766
  PAW double counting   =     84694.52446009   -92128.28271994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42643628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362740 eV

  energy without entropy =    -1006.13362740  energy(sigma->0) =    -1006.13362740


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




--------------------------------------- Iteration      6(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8612: real time      1.8661
    TRIAL :  cpu time      1.7736: real time      1.7787
    CORREC:  cpu time      3.1955: real time      3.2039
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.4055: real time      7.4257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2364686E-07  (-0.1930483E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2038804 magnetization      -0.0059352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.80888756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38159620
  PAW double counting   =     84694.51939432   -92128.27586502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42402259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362743 eV

  energy without entropy =    -1006.13362743  energy(sigma->0) =    -1006.13362743


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




--------------------------------------- Iteration      6(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4411: real time      0.4422
    SETDIJ:  cpu time      1.8480: real time      1.8528
    TRIAL :  cpu time      1.6861: real time      1.6911
    CORREC:  cpu time      3.1261: real time      3.1346
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.2489: real time      7.2685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3170862E-07  (-0.1997348E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2038198 magnetization      -0.0059349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.81333768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38185534
  PAW double counting   =     84694.51440654   -92128.26899149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.42171740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362746 eV

  energy without entropy =    -1006.13362746  energy(sigma->0) =    -1006.13362746


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




--------------------------------------- Iteration      6(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4555
    SETDIJ:  cpu time      1.8655: real time      1.8704
    TRIAL :  cpu time      1.6941: real time      1.6987
    CORREC:  cpu time      3.1794: real time      3.1878
    CHARGE:  cpu time      0.1632: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.3576: real time      7.3775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4933099E-07  (-0.1988331E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2037574 magnetization      -0.0059345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.81787045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38212072
  PAW double counting   =     84694.50946228   -92128.26203027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41946702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362751 eV

  energy without entropy =    -1006.13362751  energy(sigma->0) =    -1006.13362751


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




--------------------------------------- Iteration      6(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.8849: real time      1.8898
    TRIAL :  cpu time      1.7594: real time      1.7642
    CORREC:  cpu time      3.2010: real time      3.2095
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4222: real time      7.4420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5912443E-07  (-0.1774257E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2036995 magnetization      -0.0059342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.82234866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38238425
  PAW double counting   =     84694.50478773   -92128.25527484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41733327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362757 eV

  energy without entropy =    -1006.13362757  energy(sigma->0) =    -1006.13362757


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




--------------------------------------- Iteration      6(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4258
    SETDIJ:  cpu time      1.9937: real time      1.9988
    TRIAL :  cpu time      1.9125: real time      1.9179
    CORREC:  cpu time      3.1757: real time      3.1844
    CHARGE:  cpu time      0.1739: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.6818: real time      7.7025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3087916E-07  (-0.1540955E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2036470 magnetization      -0.0059338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.82634453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38262043
  PAW double counting   =     84694.50088038   -92128.24943742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41550368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362760 eV

  energy without entropy =    -1006.13362760  energy(sigma->0) =    -1006.13362760


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




--------------------------------------- Iteration      6(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4905: real time      0.4916
    SETDIJ:  cpu time      1.8792: real time      1.8841
    TRIAL :  cpu time      1.7006: real time      1.7054
    CORREC:  cpu time      3.1597: real time      3.1681
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3762: real time      7.3964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1199078E-07  (-0.1407469E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2035968 magnetization      -0.0059335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.82982258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38282694
  PAW double counting   =     84694.49773449   -92128.24453901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41398466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362759 eV

  energy without entropy =    -1006.13362759  energy(sigma->0) =    -1006.13362759


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




--------------------------------------- Iteration      6(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4457
    SETDIJ:  cpu time      1.8446: real time      1.8492
    TRIAL :  cpu time      1.7938: real time      1.7989
    CORREC:  cpu time      3.1640: real time      3.1724
    CHARGE:  cpu time      0.1577: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.4055: real time      7.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4401954E-07  (-0.1352069E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2035463 magnetization      -0.0059332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.83301503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38301737
  PAW double counting   =     84694.49510785   -92128.24023287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41266209
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362754 eV

  energy without entropy =    -1006.13362754  energy(sigma->0) =    -1006.13362754


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




--------------------------------------- Iteration      6(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.8474: real time      1.8522
    TRIAL :  cpu time      1.7475: real time      1.7525
    CORREC:  cpu time      3.2115: real time      3.2200
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3968: real time      7.4169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5884795E-07  (-0.1313792E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2034949 magnetization      -0.0059328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.83610744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38320250
  PAW double counting   =     84694.49282139   -92128.23625387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41144729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362748 eV

  energy without entropy =    -1006.13362748  energy(sigma->0) =    -1006.13362748


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




--------------------------------------- Iteration      6(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4286: real time      0.4296
    SETDIJ:  cpu time      1.8489: real time      1.8537
    TRIAL :  cpu time      1.8134: real time      1.8185
    CORREC:  cpu time      3.2118: real time      3.2203
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.4451: real time      7.4651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6610935E-07  (-0.1273135E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2034429 magnetization      -0.0059324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.83914372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38338485
  PAW double counting   =     84694.49085055   -92128.23255964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.41031668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362742 eV

  energy without entropy =    -1006.13362742  energy(sigma->0) =    -1006.13362742


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




--------------------------------------- Iteration      6(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4656
    SETDIJ:  cpu time      1.8863: real time      1.8913
    TRIAL :  cpu time      1.6921: real time      1.6969
    CORREC:  cpu time      3.1213: real time      3.1297
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3074: real time      7.3278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7044582E-07  (-0.1223147E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2033908 magnetization      -0.0059321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.84212599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38356443
  PAW double counting   =     84694.48919232   -92128.22915636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40925897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362735 eV

  energy without entropy =    -1006.13362735  energy(sigma->0) =    -1006.13362735


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




--------------------------------------- Iteration      6(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.8686: real time      1.8735
    TRIAL :  cpu time      1.7650: real time      1.7699
    CORREC:  cpu time      3.1199: real time      3.1282
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3432: real time      7.3632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7606286E-07  (-0.1165814E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2033391 magnetization      -0.0059317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.84503026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38373967
  PAW double counting   =     84694.48784060   -92128.22605765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40827687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362727 eV

  energy without entropy =    -1006.13362727  energy(sigma->0) =    -1006.13362727


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




--------------------------------------- Iteration      6(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4254
    SETDIJ:  cpu time      1.8469: real time      1.8515
    TRIAL :  cpu time      1.7131: real time      1.7180
    CORREC:  cpu time      3.1960: real time      3.2044
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3190: real time      7.3386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8320785E-07  (-0.1109528E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2032881 magnetization      -0.0059314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.84783695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38390929
  PAW double counting   =     84694.48677746   -92128.22326389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40737033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362719 eV

  energy without entropy =    -1006.13362719  energy(sigma->0) =    -1006.13362719


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




--------------------------------------- Iteration      6(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4234
    SETDIJ:  cpu time      1.8388: real time      1.8436
    TRIAL :  cpu time      1.8896: real time      1.8948
    CORREC:  cpu time      3.2602: real time      3.2688
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.5565: real time      7.5772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9102223E-07  (-0.1057173E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2032377 magnetization      -0.0059312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.85054458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38407311
  PAW double counting   =     84694.48596797   -92128.22074581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40653502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362710 eV

  energy without entropy =    -1006.13362710  energy(sigma->0) =    -1006.13362710


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




--------------------------------------- Iteration      6(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4572
    SETDIJ:  cpu time      1.8612: real time      1.8659
    TRIAL :  cpu time      1.6985: real time      1.7034
    CORREC:  cpu time      3.1313: real time      3.1397
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.2879: real time      7.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9898213E-07  (-0.1013362E-06)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2031878 magnetization      -0.0059310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.85316104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38423156
  PAW double counting   =     84694.48538486   -92128.21847638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40576323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362700 eV

  energy without entropy =    -1006.13362700  energy(sigma->0) =    -1006.13362700


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




--------------------------------------- Iteration      6(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4459
    SETDIJ:  cpu time      1.8862: real time      1.8911
    TRIAL :  cpu time      1.7334: real time      1.7381
    CORREC:  cpu time      3.2242: real time      3.2330
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4275: real time      7.4480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1051812E-06  (-0.9785745E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2031383 magnetization      -0.0059310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.85570212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38438558
  PAW double counting   =     84694.48498775   -92128.21641049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40504485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362689 eV

  energy without entropy =    -1006.13362689  energy(sigma->0) =    -1006.13362689


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




--------------------------------------- Iteration      6(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4257: real time      0.4267
    SETDIJ:  cpu time      1.8835: real time      1.8883
    TRIAL :  cpu time      1.7895: real time      1.7945
    CORREC:  cpu time      3.2015: real time      3.2101
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4395: real time      7.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1094159E-06  (-0.9521583E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2030891 magnetization      -0.0059310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.85818516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38453617
  PAW double counting   =     84694.48473794   -92128.21450509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40436787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362678 eV

  energy without entropy =    -1006.13362678  energy(sigma->0) =    -1006.13362678


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




--------------------------------------- Iteration      6(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4269
    SETDIJ:  cpu time      1.8297: real time      1.8345
    TRIAL :  cpu time      1.8760: real time      1.8810
    CORREC:  cpu time      3.2181: real time      3.2270
    CHARGE:  cpu time      0.1586: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5094: real time      7.5298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1109001E-06  (-0.9292999E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2030400 magnetization      -0.0059310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.86062697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38468431
  PAW double counting   =     84694.48460526   -92128.21272510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40372140
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362667 eV

  energy without entropy =    -1006.13362667  energy(sigma->0) =    -1006.13362667


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




--------------------------------------- Iteration      6(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8509: real time      1.8557
    TRIAL :  cpu time      1.6855: real time      1.6903
    CORREC:  cpu time      3.1244: real time      3.1327
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.2695: real time      7.2893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1104636E-06  (-0.9061191E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2029913 magnetization      -0.0059311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.86303454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38483035
  PAW double counting   =     84694.48456468   -92128.21104519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40309910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362656 eV

  energy without entropy =    -1006.13362656  energy(sigma->0) =    -1006.13362656


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




--------------------------------------- Iteration      6(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4537
    SETDIJ:  cpu time      1.8507: real time      1.8553
    TRIAL :  cpu time      1.6959: real time      1.7007
    CORREC:  cpu time      3.1525: real time      3.1609
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.3017: real time      7.3218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1086883E-06  (-0.8823318E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2029431 magnetization      -0.0059313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.86540522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38497411
  PAW double counting   =     84694.48459960   -92128.20945439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40249779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362645 eV

  energy without entropy =    -1006.13362645  energy(sigma->0) =    -1006.13362645


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




--------------------------------------- Iteration      6(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4384
    SETDIJ:  cpu time      1.8675: real time      1.8723
    TRIAL :  cpu time      1.7934: real time      1.7985
    CORREC:  cpu time      3.1919: real time      3.2004
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4285: real time      7.4491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1059088E-06  (-0.8570720E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028956 magnetization      -0.0059315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.86773483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38511531
  PAW double counting   =     84694.48469585   -92128.20794397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40191594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362635 eV

  energy without entropy =    -1006.13362635  energy(sigma->0) =    -1006.13362635


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




--------------------------------------- Iteration      6(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.8486: real time      1.8535
    TRIAL :  cpu time      1.8034: real time      1.8085
    CORREC:  cpu time      3.2511: real time      3.2597
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.4880: real time      7.5080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1022709E-06  (-0.8299870E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028491 magnetization      -0.0059317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.87001753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38525359
  PAW double counting   =     84694.48483840   -92128.20650499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40135294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362625 eV

  energy without entropy =    -1006.13362625  energy(sigma->0) =    -1006.13362625


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




--------------------------------------- Iteration      6(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4556
    SETDIJ:  cpu time      1.8404: real time      1.8451
    TRIAL :  cpu time      1.7146: real time      1.7192
    CORREC:  cpu time      3.1313: real time      3.1400
    EDDIAG:  cpu time      0.4665: real time      0.4676
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.7675: real time      7.7886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9918585E-07  (-0.8006829E-07)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028036 magnetization      -0.0059319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.50261383
  Ewald energy   TEWEN  =     -8028.30529820
  -Hartree energ DENC   =    -61751.87224596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38538851
  PAW double counting   =     84694.48501682   -92128.20513251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40081024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362615 eV

  energy without entropy =    -1006.13362615  energy(sigma->0) =    -1006.13362615


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


  average scaling for gradient   0.7275


 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 -85.8372       2 -52.8669       3 -52.1183       4 -52.5751       5 -53.3222
       6 -52.2005       7 -52.2349       8 -53.3001       9 -53.0496      10-104.4504
      11-105.3915      12-105.2513      13-105.1643      14-104.7491      15-104.7050
      16-104.5058      17-105.1659      18-105.4881      19-105.7972      20-104.7793
      21-106.0764      22-105.0679      23-104.5209      24 -85.6930      25 -85.5275
      26 -85.1361      27 -84.9958      28 -85.4700      29 -85.7230      30 -85.6137
      31 -84.2577      32 -85.1629      33 -84.9503      34 -84.4136      35 -84.7351
      36 -85.3421      37 -85.1703      38-124.7228      39-125.8039      40-124.1140
      41-125.3566      42-124.3498      43-124.3330      44-125.3181      45-125.4734
      46-125.4414      47-124.0762      48-125.6238      49-125.0850      50-125.8194
      51-125.6295      52-125.3144      53-124.5783      54-124.8830      55-125.8073
      56-122.4280      57-125.8125      58-124.6214      59-126.8051      60-123.6897
      61-123.7026      62-126.7749      63-123.8302      64-125.1294      65-122.4033
      66-123.8333      67-124.6647      68-122.6137      69-126.6469      70-125.9200
      71-125.9122      72-125.2397      73-125.5886      74-124.5294      75-124.0069
      76-125.0494      77-126.3088      78-125.1276      79-125.1264      80-125.5378
      81-124.9367      82-125.1184      83-125.1508      84-123.5560      85-125.8012
      86-123.5982      87-126.0273      88-123.7939      89-124.5030      90-125.5762
      91-126.2265      92-124.5485      93-124.8558      94-125.5366      95-125.5710
      96-125.0799      97-125.5415      98-125.3252      99-125.3884     100-124.5842
     101-124.9970     102-125.0582     103-125.2410     104-124.9157     105-125.6489
     106-125.2342     107-125.1759     108-124.7736     109-125.2374
 
 
 
 E-fermi :   1.6127     XC(G=0):  -6.8909     alpha+bet : -6.3249

 Fermi energy:         1.6127474872

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2688      1.00000
      2    -139.2459      1.00000
      3    -138.9962      1.00000
      4    -138.8024      1.00000
      5    -138.5153      1.00000
      6    -138.1692      1.00000
      7    -138.1337      1.00000
      8    -138.0530      1.00000
      9    -113.1517      1.00000
     10    -106.8993      1.00000
     11    -106.6217      1.00000
     12    -106.3142      1.00000
     13    -106.2125      1.00000
     14    -106.0759      1.00000
     15    -105.9878      1.00000
     16    -105.9864      1.00000
     17    -105.8933      1.00000
     18    -105.6032      1.00000
     19    -105.5726      1.00000
     20    -105.5285      1.00000
     21    -105.3450      1.00000
     22    -105.3295      1.00000
     23    -105.2744      1.00000
     24     -93.5155      1.00000
     25     -93.4985      1.00000
     26     -93.4946      1.00000
     27     -93.4651      1.00000
     28     -93.4441      1.00000
     29     -93.4208      1.00000
     30     -93.2388      1.00000
     31     -93.2218      1.00000
     32     -93.1760      1.00000
     33     -93.0521      1.00000
     34     -93.0264      1.00000
     35     -92.9713      1.00000
     36     -92.7771      1.00000
     37     -92.7327      1.00000
     38     -92.6798      1.00000
     39     -92.4394      1.00000
     40     -92.4040      1.00000
     41     -92.3745      1.00000
     42     -92.3564      1.00000
     43     -92.3307      1.00000
     44     -92.3228      1.00000
     45     -92.2849      1.00000
     46     -92.2644      1.00000
     47     -92.2132      1.00000
     48     -69.0925      1.00000
     49     -69.0688      1.00000
     50     -69.0490      1.00000
     51     -66.6404      1.00000
     52     -66.6283      1.00000
     53     -66.6181      1.00000
     54     -66.3675      1.00000
     55     -66.3486      1.00000
     56     -66.3352      1.00000
     57     -66.0735      1.00000
     58     -66.0477      1.00000
     59     -66.0056      1.00000
     60     -65.9739      1.00000
     61     -65.9373      1.00000
     62     -65.9160      1.00000
     63     -65.8471      1.00000
     64     -65.7942      1.00000
     65     -65.7711      1.00000
     66     -65.7479      1.00000
     67     -65.7467      1.00000
     68     -65.7243      1.00000
     69     -65.7191      1.00000
     70     -65.6815      1.00000
     71     -65.6779      1.00000
     72     -65.6487      1.00000
     73     -65.6273      1.00000
     74     -65.5876      1.00000
     75     -65.3888      1.00000
     76     -65.3408      1.00000
     77     -65.3363      1.00000
     78     -65.3140      1.00000
     79     -65.3063      1.00000
     80     -65.2698      1.00000
     81     -65.2681      1.00000
     82     -65.2462      1.00000
     83     -65.1917      1.00000
     84     -65.1270      1.00000
     85     -65.1141      1.00000
     86     -65.0866      1.00000
     87     -65.0595      1.00000
     88     -65.0327      1.00000
     89     -65.0234      1.00000
     90     -65.0032      1.00000
     91     -64.9956      1.00000
     92     -64.9485      1.00000
     93     -25.4804      1.00000
     94     -25.4250      1.00000
     95     -25.3361      1.00000
     96     -24.6434      1.00000
     97     -24.6082      1.00000
     98     -24.5711      1.00000
     99     -24.4077      1.00000
    100     -24.3646      1.00000
    101     -24.3249      1.00000
    102     -24.2801      1.00000
    103     -24.1377      1.00000
    104     -24.1317      1.00000
    105     -23.7669      1.00000
    106     -23.6028      1.00000
    107     -23.2680      1.00000
    108     -22.9777      1.00000
    109     -22.8774      1.00000
    110     -22.8532      1.00000
    111     -22.7204      1.00000
    112     -22.6906      1.00000
    113     -22.6585      1.00000
    114     -22.5756      1.00000
    115     -22.4771      1.00000
    116     -22.4695      1.00000
    117     -22.3734      1.00000
    118     -22.3302      1.00000
    119     -22.3207      1.00000
    120     -22.2842      1.00000
    121     -22.2326      1.00000
    122     -22.2110      1.00000
    123     -22.1619      1.00000
    124     -22.1401      1.00000
    125     -22.0772      1.00000
    126     -22.0571      1.00000
    127     -22.0391      1.00000
    128     -22.0215      1.00000
    129     -21.9097      1.00000
    130     -21.8966      1.00000
    131     -21.8826      1.00000
    132     -21.8546      1.00000
    133     -21.8468      1.00000
    134     -21.8126      1.00000
    135     -21.7980      1.00000
    136     -21.7971      1.00000
    137     -21.7207      1.00000
    138     -21.6829      1.00000
    139     -21.6351      1.00000
    140     -21.5644      1.00000
    141     -21.5389      1.00000
    142     -21.4680      1.00000
    143     -21.4484      1.00000
    144     -21.3466      1.00000
    145     -21.3168      1.00000
    146     -21.2498      1.00000
    147     -21.1816      1.00000
    148     -21.1273      1.00000
    149     -21.0616      1.00000
    150     -20.8003      1.00000
    151     -20.7232      1.00000
    152     -20.5772      1.00000
    153     -20.5437      1.00000
    154     -20.5388      1.00000
    155     -20.4662      1.00000
    156     -20.2866      1.00000
    157     -20.2233      1.00000
    158     -20.1648      1.00000
    159     -20.0865      1.00000
    160     -19.9313      1.00000
    161     -19.8731      1.00000
    162     -18.6896      1.00000
    163     -18.5075      1.00000
    164     -18.4670      1.00000
    165     -13.8994      1.00000
    166     -13.6819      1.00000
    167     -13.4073      1.00000
    168     -12.6719      1.00000
    169     -12.5146      1.00000
    170     -12.3983      1.00000
    171     -12.2710      1.00000
    172     -11.7276      1.00000
    173     -11.6555      1.00000
    174     -11.5736      1.00000
    175     -11.4544      1.00000
    176     -11.3392      1.00000
    177     -11.1595      1.00000
    178     -10.9346      1.00000
    179     -10.7721      1.00000
    180     -10.6073      1.00000
    181     -10.4900      1.00000
    182     -10.3998      1.00000
    183     -10.2651      1.00000
    184     -10.1082      1.00000
    185     -10.0628      1.00000
    186     -10.0368      1.00000
    187      -9.9731      1.00000
    188      -9.9101      1.00000
    189      -9.7969      1.00000
    190      -9.7847      1.00000
    191      -9.7552      1.00000
    192      -9.6539      1.00000
    193      -9.6035      1.00000
    194      -9.5185      1.00000
    195      -9.4437      1.00000
    196      -9.3910      1.00000
    197      -9.2915      1.00000
    198      -9.2221      1.00000
    199      -9.1788      1.00000
    200      -9.1174      1.00000
    201      -9.0872      1.00000
    202      -9.0159      1.00000
    203      -8.9720      1.00000
    204      -8.9464      1.00000
    205      -8.8660      1.00000
    206      -8.8245      1.00000
    207      -8.7188      1.00000
    208      -8.6718      1.00000
    209      -8.6444      1.00000
    210      -8.6171      1.00000
    211      -8.5878      1.00000
    212      -8.5605      1.00000
    213      -8.5106      1.00000
    214      -8.4686      1.00000
    215      -8.4111      1.00000
    216      -8.3075      1.00000
    217      -8.2127      1.00000
    218      -8.1156      1.00000
    219      -7.9423      1.00000
    220      -7.7534      1.00000
    221      -7.7340      1.00000
    222      -7.6681      1.00000
    223      -7.5803      1.00000
    224      -7.4583      1.00000
    225      -7.3657      1.00000
    226      -7.2941      1.00000
    227      -7.2591      1.00000
    228      -7.2098      1.00000
    229      -7.1160      1.00000
    230      -6.9847      1.00000
    231      -6.9522      1.00000
    232      -6.9082      1.00000
    233      -6.8644      1.00000
    234      -6.7618      1.00000
    235      -6.7481      1.00000
    236      -6.6945      1.00000
    237      -6.6327      1.00000
    238      -6.5598      1.00000
    239      -6.5576      1.00000
    240      -6.5475      1.00000
    241      -6.5285      1.00000
    242      -6.4959      1.00000
    243      -6.4581      1.00000
    244      -6.4182      1.00000
    245      -6.3927      1.00000
    246      -6.3783      1.00000
    247      -6.3645      1.00000
    248      -6.3104      1.00000
    249      -6.2955      1.00000
    250      -6.2784      1.00000
    251      -6.2771      1.00000
    252      -6.2282      1.00000
    253      -6.2261      1.00000
    254      -6.1826      1.00000
    255      -6.1593      1.00000
    256      -6.1104      1.00000
    257      -6.0806      1.00000
    258      -6.0305      1.00000
    259      -5.9836      1.00000
    260      -5.9720      1.00000
    261      -5.9262      1.00000
    262      -5.8938      1.00000
    263      -5.8316      1.00000
    264      -5.7402      1.00000
    265      -5.7117      1.00000
    266      -5.7013      1.00000
    267      -5.6748      1.00000
    268      -5.6667      1.00000
    269      -5.6173      1.00000
    270      -5.5517      1.00000
    271      -5.5087      1.00000
    272      -5.4709      1.00000
    273      -5.4491      1.00000
    274      -5.3961      1.00000
    275      -5.3215      1.00000
    276      -5.2925      1.00000
    277      -5.2662      1.00000
    278      -5.2343      1.00000
    279      -5.2078      1.00000
    280      -5.1816      1.00000
    281      -5.1375      1.00000
    282      -5.1313      1.00000
    283      -5.1109      1.00000
    284      -5.0703      1.00000
    285      -5.0548      1.00000
    286      -5.0352      1.00000
    287      -5.0043      1.00000
    288      -4.9750      1.00000
    289      -4.9375      1.00000
    290      -4.9135      1.00000
    291      -4.8965      1.00000
    292      -4.8512      1.00000
    293      -4.8464      1.00000
    294      -4.8069      1.00000
    295      -4.7848      1.00000
    296      -4.7486      1.00000
    297      -4.7164      1.00000
    298      -4.6941      1.00000
    299      -4.6910      1.00000
    300      -4.6664      1.00000
    301      -4.5897      1.00000
    302      -4.5817      1.00000
    303      -4.5766      1.00000
    304      -4.5388      1.00000
    305      -4.5128      1.00000
    306      -4.5087      1.00000
    307      -4.4694      1.00000
    308      -4.4632      1.00000
    309      -4.4463      1.00000
    310      -4.3976      1.00000
    311      -4.3700      1.00000
    312      -4.3643      1.00000
    313      -4.3475      1.00000
    314      -4.3283      1.00000
    315      -4.3200      1.00000
    316      -4.2696      1.00000
    317      -4.2303      1.00000
    318      -4.2170      1.00000
    319      -4.1440      1.00000
    320      -4.1233      1.00000
    321      -4.1173      1.00000
    322      -4.0905      1.00000
    323      -4.0550      1.00000
    324      -4.0512      1.00000
    325      -4.0335      1.00000
    326      -4.0125      1.00000
    327      -3.9961      1.00000
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    343      -3.5954      1.00000
    344      -3.5889      1.00000
    345      -3.5524      1.00000
    346      -3.5382      1.00000
    347      -3.4894      1.00000
    348      -3.4726      1.00000
    349      -3.4372      1.00000
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    364      -2.9904      1.00000
    365      -2.9585      1.00000
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    368      -2.8811      1.00000
    369      -2.8394      1.00000
    370      -2.8001      1.00000
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    377      -2.1634      1.00000
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    379      -1.9927      1.00000
    380      -1.9551      1.00000
    381       0.1693      1.00000
    382       0.2175      1.00000
    383       0.2241      1.00000
    384       0.2458      1.00000
    385       0.2626      1.00000
    386       1.1071      1.00000
    387       3.6265      0.00000
    388       4.3582      0.00000
    389       4.4507      0.00000
    390       4.6689      0.00000
    391       4.7521      0.00000
    392       5.0429      0.00000
    393       5.0634      0.00000
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    395       5.2961      0.00000
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    400       5.7470      0.00000
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    505       9.3505      0.00000
    506       9.3815      0.00000
    507       9.4260      0.00000
    508       9.4548      0.00000
    509       9.4810      0.00000
    510       9.5042      0.00000
    511       9.5499      0.00000
    512       9.5647      0.00000
    513       9.6269      0.00000
    514       9.6772      0.00000
    515       9.6927      0.00000
    516       9.7080      0.00000
    517       9.7569      0.00000
    518       9.7836      0.00000
    519       9.8455      0.00000
    520       9.8710      0.00000
 Fermi energy:         1.6127474872

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2688      1.00000
      2    -139.2459      1.00000
      3    -138.9963      1.00000
      4    -138.8021      1.00000
      5    -138.5153      1.00000
      6    -138.1692      1.00000
      7    -138.1339      1.00000
      8    -138.0530      1.00000
      9    -113.1238      1.00000
     10    -106.8993      1.00000
     11    -106.6217      1.00000
     12    -106.3141      1.00000
     13    -106.2125      1.00000
     14    -106.0758      1.00000
     15    -105.9878      1.00000
     16    -105.9864      1.00000
     17    -105.8933      1.00000
     18    -105.6031      1.00000
     19    -105.5727      1.00000
     20    -105.5285      1.00000
     21    -105.3450      1.00000
     22    -105.3295      1.00000
     23    -105.2744      1.00000
     24     -93.5155      1.00000
     25     -93.4985      1.00000
     26     -93.4946      1.00000
     27     -93.4651      1.00000
     28     -93.4441      1.00000
     29     -93.4208      1.00000
     30     -93.2387      1.00000
     31     -93.2217      1.00000
     32     -93.1759      1.00000
     33     -93.0519      1.00000
     34     -93.0264      1.00000
     35     -92.9710      1.00000
     36     -92.7771      1.00000
     37     -92.7328      1.00000
     38     -92.6798      1.00000
     39     -92.4394      1.00000
     40     -92.4039      1.00000
     41     -92.3744      1.00000
     42     -92.3563      1.00000
     43     -92.3305      1.00000
     44     -92.3228      1.00000
     45     -92.2849      1.00000
     46     -92.2644      1.00000
     47     -92.2132      1.00000
     48     -69.0643      1.00000
     49     -69.0152      1.00000
     50     -68.9977      1.00000
     51     -66.6404      1.00000
     52     -66.6283      1.00000
     53     -66.6181      1.00000
     54     -66.3675      1.00000
     55     -66.3486      1.00000
     56     -66.3352      1.00000
     57     -66.0733      1.00000
     58     -66.0475      1.00000
     59     -66.0055      1.00000
     60     -65.9739      1.00000
     61     -65.9373      1.00000
     62     -65.9160      1.00000
     63     -65.8470      1.00000
     64     -65.7941      1.00000
     65     -65.7710      1.00000
     66     -65.7479      1.00000
     67     -65.7467      1.00000
     68     -65.7242      1.00000
     69     -65.7191      1.00000
     70     -65.6815      1.00000
     71     -65.6779      1.00000
     72     -65.6487      1.00000
     73     -65.6273      1.00000
     74     -65.5876      1.00000
     75     -65.3887      1.00000
     76     -65.3409      1.00000
     77     -65.3362      1.00000
     78     -65.3141      1.00000
     79     -65.3063      1.00000
     80     -65.2698      1.00000
     81     -65.2681      1.00000
     82     -65.2464      1.00000
     83     -65.1917      1.00000
     84     -65.1270      1.00000
     85     -65.1141      1.00000
     86     -65.0866      1.00000
     87     -65.0595      1.00000
     88     -65.0327      1.00000
     89     -65.0234      1.00000
     90     -65.0032      1.00000
     91     -64.9956      1.00000
     92     -64.9485      1.00000
     93     -25.4804      1.00000
     94     -25.4175      1.00000
     95     -25.3359      1.00000
     96     -24.6433      1.00000
     97     -24.6079      1.00000
     98     -24.5710      1.00000
     99     -24.4075      1.00000
    100     -24.3642      1.00000
    101     -24.3246      1.00000
    102     -24.2692      1.00000
    103     -24.1371      1.00000
    104     -24.1269      1.00000
    105     -23.7669      1.00000
    106     -23.6027      1.00000
    107     -23.2679      1.00000
    108     -22.9747      1.00000
    109     -22.8771      1.00000
    110     -22.8527      1.00000
    111     -22.7132      1.00000
    112     -22.6889      1.00000
    113     -22.6380      1.00000
    114     -22.5742      1.00000
    115     -22.4765      1.00000
    116     -22.4693      1.00000
    117     -22.3725      1.00000
    118     -22.3231      1.00000
    119     -22.3090      1.00000
    120     -22.2748      1.00000
    121     -22.2289      1.00000
    122     -22.2090      1.00000
    123     -22.1616      1.00000
    124     -22.1399      1.00000
    125     -22.0741      1.00000
    126     -22.0569      1.00000
    127     -22.0345      1.00000
    128     -22.0154      1.00000
    129     -21.9093      1.00000
    130     -21.8963      1.00000
    131     -21.8825      1.00000
    132     -21.8539      1.00000
    133     -21.8466      1.00000
    134     -21.8114      1.00000
    135     -21.7971      1.00000
    136     -21.7957      1.00000
    137     -21.7206      1.00000
    138     -21.6828      1.00000
    139     -21.6350      1.00000
    140     -21.5635      1.00000
    141     -21.5302      1.00000
    142     -21.4629      1.00000
    143     -21.4477      1.00000
    144     -21.3464      1.00000
    145     -21.3168      1.00000
    146     -21.2492      1.00000
    147     -21.1811      1.00000
    148     -21.1270      1.00000
    149     -21.0614      1.00000
    150     -20.8001      1.00000
    151     -20.7231      1.00000
    152     -20.5761      1.00000
    153     -20.5414      1.00000
    154     -20.5352      1.00000
    155     -20.4657      1.00000
    156     -20.2857      1.00000
    157     -20.2223      1.00000
    158     -20.1647      1.00000
    159     -20.0842      1.00000
    160     -19.9313      1.00000
    161     -19.8729      1.00000
    162     -18.6704      1.00000
    163     -18.5075      1.00000
    164     -18.4669      1.00000
    165     -13.8992      1.00000
    166     -13.6776      1.00000
    167     -13.4070      1.00000
    168     -12.6714      1.00000
    169     -12.5141      1.00000
    170     -12.3977      1.00000
    171     -12.2703      1.00000
    172     -11.7271      1.00000
    173     -11.6520      1.00000
    174     -11.5705      1.00000
    175     -11.4523      1.00000
    176     -11.3369      1.00000
    177     -11.1592      1.00000
    178     -10.9332      1.00000
    179     -10.7718      1.00000
    180     -10.6063      1.00000
    181     -10.4873      1.00000
    182     -10.3986      1.00000
    183     -10.2575      1.00000
    184     -10.1069      1.00000
    185     -10.0616      1.00000
    186     -10.0354      1.00000
    187      -9.9654      1.00000
    188      -9.9048      1.00000
    189      -9.7947      1.00000
    190      -9.7794      1.00000
    191      -9.7501      1.00000
    192      -9.6523      1.00000
    193      -9.6011      1.00000
    194      -9.5169      1.00000
    195      -9.4427      1.00000
    196      -9.3906      1.00000
    197      -9.2906      1.00000
    198      -9.2195      1.00000
    199      -9.1772      1.00000
    200      -9.1159      1.00000
    201      -9.0861      1.00000
    202      -9.0137      1.00000
    203      -8.9690      1.00000
    204      -8.9451      1.00000
    205      -8.8606      1.00000
    206      -8.8233      1.00000
    207      -8.7175      1.00000
    208      -8.6710      1.00000
    209      -8.6430      1.00000
    210      -8.6162      1.00000
    211      -8.5864      1.00000
    212      -8.5582      1.00000
    213      -8.5098      1.00000
    214      -8.4679      1.00000
    215      -8.4092      1.00000
    216      -8.3066      1.00000
    217      -8.2121      1.00000
    218      -8.1139      1.00000
    219      -7.9421      1.00000
    220      -7.7526      1.00000
    221      -7.7331      1.00000
    222      -7.6665      1.00000
    223      -7.5788      1.00000
    224      -7.4560      1.00000
    225      -7.3648      1.00000
    226      -7.2921      1.00000
    227      -7.2530      1.00000
    228      -7.1973      1.00000
    229      -7.1137      1.00000
    230      -6.9762      1.00000
    231      -6.9492      1.00000
    232      -6.9069      1.00000
    233      -6.8630      1.00000
    234      -6.7593      1.00000
    235      -6.7439      1.00000
    236      -6.6855      1.00000
    237      -6.6199      1.00000
    238      -6.5587      1.00000
    239      -6.5524      1.00000
    240      -6.5424      1.00000
    241      -6.5218      1.00000
    242      -6.4884      1.00000
    243      -6.4564      1.00000
    244      -6.4158      1.00000
    245      -6.3900      1.00000
    246      -6.3756      1.00000
    247      -6.3626      1.00000
    248      -6.3094      1.00000
    249      -6.2902      1.00000
    250      -6.2770      1.00000
    251      -6.2724      1.00000
    252      -6.2260      1.00000
    253      -6.2199      1.00000
    254      -6.1817      1.00000
    255      -6.1586      1.00000
    256      -6.1096      1.00000
    257      -6.0796      1.00000
    258      -6.0298      1.00000
    259      -5.9821      1.00000
    260      -5.9689      1.00000
    261      -5.9211      1.00000
    262      -5.8889      1.00000
    263      -5.8275      1.00000
    264      -5.7393      1.00000
    265      -5.7100      1.00000
    266      -5.7001      1.00000
    267      -5.6740      1.00000
    268      -5.6613      1.00000
    269      -5.6167      1.00000
    270      -5.5480      1.00000
    271      -5.5067      1.00000
    272      -5.4684      1.00000
    273      -5.4473      1.00000
    274      -5.3949      1.00000
    275      -5.3187      1.00000
    276      -5.2861      1.00000
    277      -5.2611      1.00000
    278      -5.2265      1.00000
    279      -5.2068      1.00000
    280      -5.1773      1.00000
    281      -5.1345      1.00000
    282      -5.1279      1.00000
    283      -5.1059      1.00000
    284      -5.0696      1.00000
    285      -5.0530      1.00000
    286      -5.0299      1.00000
    287      -5.0033      1.00000
    288      -4.9730      1.00000
    289      -4.9343      1.00000
    290      -4.9116      1.00000
    291      -4.8918      1.00000
    292      -4.8496      1.00000
    293      -4.8440      1.00000
    294      -4.8056      1.00000
    295      -4.7837      1.00000
    296      -4.7452      1.00000
    297      -4.7151      1.00000
    298      -4.6929      1.00000
    299      -4.6854      1.00000
    300      -4.6528      1.00000
    301      -4.5869      1.00000
    302      -4.5796      1.00000
    303      -4.5729      1.00000
    304      -4.5364      1.00000
    305      -4.5111      1.00000
    306      -4.5061      1.00000
    307      -4.4670      1.00000
    308      -4.4610      1.00000
    309      -4.4433      1.00000
    310      -4.3969      1.00000
    311      -4.3678      1.00000
    312      -4.3634      1.00000
    313      -4.3464      1.00000
    314      -4.3274      1.00000
    315      -4.3147      1.00000
    316      -4.2656      1.00000
    317      -4.2285      1.00000
    318      -4.2068      1.00000
    319      -4.1412      1.00000
    320      -4.1183      1.00000
    321      -4.1148      1.00000
    322      -4.0888      1.00000
    323      -4.0545      1.00000
    324      -4.0480      1.00000
    325      -4.0323      1.00000
    326      -4.0106      1.00000
    327      -3.9953      1.00000
    328      -3.9747      1.00000
    329      -3.9606      1.00000
    330      -3.9541      1.00000
    331      -3.9153      1.00000
    332      -3.8961      1.00000
    333      -3.8764      1.00000
    334      -3.8623      1.00000
    335      -3.8192      1.00000
    336      -3.8042      1.00000
    337      -3.7688      1.00000
    338      -3.7560      1.00000
    339      -3.7205      1.00000
    340      -3.6827      1.00000
    341      -3.6513      1.00000
    342      -3.6273      1.00000
    343      -3.5922      1.00000
    344      -3.5873      1.00000
    345      -3.5496      1.00000
    346      -3.5357      1.00000
    347      -3.4872      1.00000
    348      -3.4680      1.00000
    349      -3.4349      1.00000
    350      -3.4290      1.00000
    351      -3.3979      1.00000
    352      -3.3627      1.00000
    353      -3.3263      1.00000
    354      -3.2848      1.00000
    355      -3.2615      1.00000
    356      -3.2170      1.00000
    357      -3.2032      1.00000
    358      -3.1634      1.00000
    359      -3.1401      1.00000
    360      -3.1082      1.00000
    361      -3.0912      1.00000
    362      -3.0712      1.00000
    363      -3.0317      1.00000
    364      -2.9895      1.00000
    365      -2.9577      1.00000
    366      -2.9244      1.00000
    367      -2.8896      1.00000
    368      -2.8803      1.00000
    369      -2.8389      1.00000
    370      -2.7991      1.00000
    371      -2.7286      1.00000
    372      -2.6889      1.00000
    373      -2.6062      1.00000
    374      -2.5124      1.00000
    375      -2.3833      1.00000
    376      -2.1819      1.00000
    377      -2.1520      1.00000
    378      -2.1474      1.00000
    379      -1.9925      1.00000
    380      -1.9550      1.00000
    381       0.3508      1.00000
    382       0.3938      1.00000
    383       0.4055      1.00000
    384       0.4217      1.00000
    385       0.5897      1.00000
    386       2.4816      0.00000
    387       3.6894      0.00000
    388       4.3782      0.00000
    389       4.4836      0.00000
    390       4.8895      0.00000
    391       4.9666      0.00000
    392       5.0575      0.00000
    393       5.0705      0.00000
    394       5.2671      0.00000
    395       5.3995      0.00000
    396       5.5529      0.00000
    397       5.5685      0.00000
    398       5.6885      0.00000
    399       5.7568      0.00000
    400       5.8186      0.00000
    401       5.8751      0.00000
    402       5.9636      0.00000
    403       5.9919      0.00000
    404       6.0314      0.00000
    405       6.0369      0.00000
    406       6.0840      0.00000
    407       6.2356      0.00000
    408       6.2790      0.00000
    409       6.3229      0.00000
    410       6.4167      0.00000
    411       6.5418      0.00000
    412       6.5562      0.00000
    413       6.6455      0.00000
    414       6.6885      0.00000
    415       6.7275      0.00000
    416       6.7760      0.00000
    417       6.8095      0.00000
    418       6.8425      0.00000
    419       6.8495      0.00000
    420       6.8777      0.00000
    421       6.9489      0.00000
    422       6.9988      0.00000
    423       7.0158      0.00000
    424       7.0473      0.00000
    425       7.0583      0.00000
    426       7.0862      0.00000
    427       7.1067      0.00000
    428       7.1191      0.00000
    429       7.1622      0.00000
    430       7.2179      0.00000
    431       7.2268      0.00000
    432       7.2539      0.00000
    433       7.2862      0.00000
    434       7.3146      0.00000
    435       7.3219      0.00000
    436       7.3431      0.00000
    437       7.3747      0.00000
    438       7.3953      0.00000
    439       7.4356      0.00000
    440       7.4550      0.00000
    441       7.4896      0.00000
    442       7.5370      0.00000
    443       7.5527      0.00000
    444       7.5786      0.00000
    445       7.6159      0.00000
    446       7.6509      0.00000
    447       7.6595      0.00000
    448       7.6905      0.00000
    449       7.7013      0.00000
    450       7.7192      0.00000
    451       7.7536      0.00000
    452       7.7989      0.00000
    453       7.8247      0.00000
    454       7.8427      0.00000
    455       7.8887      0.00000
    456       7.8992      0.00000
    457       7.9422      0.00000
    458       7.9654      0.00000
    459       7.9797      0.00000
    460       7.9889      0.00000
    461       8.0568      0.00000
    462       8.0615      0.00000
    463       8.0918      0.00000
    464       8.1077      0.00000
    465       8.1222      0.00000
    466       8.1600      0.00000
    467       8.2178      0.00000
    468       8.2379      0.00000
    469       8.2734      0.00000
    470       8.3231      0.00000
    471       8.3400      0.00000
    472       8.3679      0.00000
    473       8.3732      0.00000
    474       8.4219      0.00000
    475       8.4389      0.00000
    476       8.4757      0.00000
    477       8.5032      0.00000
    478       8.5299      0.00000
    479       8.5714      0.00000
    480       8.5878      0.00000
    481       8.6377      0.00000
    482       8.6674      0.00000
    483       8.6998      0.00000
    484       8.7255      0.00000
    485       8.7429      0.00000
    486       8.7800      0.00000
    487       8.7992      0.00000
    488       8.8252      0.00000
    489       8.8406      0.00000
    490       8.9447      0.00000
    491       8.9619      0.00000
    492       8.9974      0.00000
    493       9.0208      0.00000
    494       9.0411      0.00000
    495       9.0829      0.00000
    496       9.0982      0.00000
    497       9.1153      0.00000
    498       9.1502      0.00000
    499       9.1713      0.00000
    500       9.2075      0.00000
    501       9.2365      0.00000
    502       9.2647      0.00000
    503       9.3154      0.00000
    504       9.3172      0.00000
    505       9.3589      0.00000
    506       9.3961      0.00000
    507       9.4297      0.00000
    508       9.4639      0.00000
    509       9.4876      0.00000
    510       9.5124      0.00000
    511       9.5562      0.00000
    512       9.5711      0.00000
    513       9.6398      0.00000
    514       9.6851      0.00000
    515       9.6972      0.00000
    516       9.7314      0.00000
    517       9.7681      0.00000
    518       9.7924      0.00000
    519       9.8511      0.00000
    520       9.8764      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
-80.008  15.889 -16.210  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.001  -0.013   0.002  -0.000  -0.012
-16.210  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.708   0.018   0.008 -63.400   0.015
  0.048  -0.013   0.017   0.018 -72.652  -0.007   0.015 -63.353
 -0.017   0.002  -0.003   0.008  -0.007 -72.701   0.007  -0.006
 -0.010  -0.000  -0.002 -63.400   0.015   0.007 -55.338   0.013
  0.043  -0.012   0.007   0.015 -63.353  -0.006   0.013 -55.299
 -0.015   0.001  -0.004   0.007  -0.006 -63.394   0.006  -0.005
  0.001   0.004  -0.014   8.925   0.010   0.003   5.305   0.008
  0.054   0.010  -0.043   0.010   8.956  -0.005   0.008   5.322
 -0.005   0.003  -0.012   0.003  -0.005   8.930   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.008  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.008   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.006  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.004   0.006   0.000
 -0.014   0.006  -0.014  -0.034  -0.001  -0.000  -0.033  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.004   0.001   0.001  -0.005  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.000  -0.001   0.002
  0.009  -0.008   0.008   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.023   0.002  -0.004
  0.004   0.001   0.000   0.002   0.001  -0.003   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -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  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.007   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.871 -16.227  -0.013   0.035  -0.016  -0.011   0.030
 15.871   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.657   0.004   0.006 -63.366   0.006
  0.035  -0.005  -0.021   0.004 -72.678  -0.002   0.006 -63.369
 -0.016   0.001  -0.002   0.006  -0.002 -72.654   0.005  -0.003
 -0.011   0.001  -0.005 -63.366   0.006   0.005 -55.312   0.007
  0.030  -0.003  -0.013   0.006 -63.369  -0.003   0.007 -55.303
 -0.014   0.001  -0.002   0.005  -0.003 -63.364   0.005  -0.004
 -0.004   0.002  -0.006   8.949  -0.025   0.004   5.344  -0.027
  0.009  -0.008   0.035  -0.025   8.791   0.010  -0.027   5.172
 -0.003   0.005  -0.010   0.004   0.010   8.953   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.006  -0.011  -0.002
  0.006   0.013  -0.017   0.049  -0.015  -0.002   0.046  -0.013
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.031
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.009
  0.001  -0.001   0.001   0.005  -0.000  -0.011   0.004  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.004   0.005   0.000
  0.015  -0.006  -0.024  -0.028   0.008   0.000  -0.024   0.006
  0.078  -0.022  -0.095  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.029   0.000   0.005
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.142  -0.060   0.032   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.003  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.001   0.002  -0.026  -0.036   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.001  -0.086
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.003   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.100  -0.001  -0.031  -0.144  -0.029   0.033   0.153   0.031  -0.001  -0.005  -0.001   0.002  -0.064  -0.222   0.026
  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  -0.031   0.000   2.015   0.048   0.001  -0.035  -0.051  -0.001   0.002   0.001   0.000  -0.025   0.076  -0.032  -0.018
  0.001  -0.144   0.002   0.048   2.450  -0.017  -0.051  -0.500   0.017   0.001   0.013  -0.000  -0.006  -0.071  -0.121  -0.008
  0.000  -0.029  -0.000   0.001  -0.017   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.013  -0.017   0.029   0.056
 -0.000   0.033  -0.000  -0.035  -0.051  -0.001   0.062   0.054   0.002  -0.002  -0.001  -0.000   0.028  -0.083   0.035   0.020
 -0.001   0.153  -0.002  -0.051  -0.500   0.017   0.054   0.558  -0.018  -0.001  -0.014   0.000   0.007   0.078   0.132   0.009
 -0.000   0.031   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.060  -0.000   0.000  -0.002   0.014   0.018  -0.032  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.006  -0.013   0.028   0.007   0.014  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.064   0.000   0.076  -0.071  -0.017  -0.083   0.078   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.222   0.000  -0.032  -0.121   0.029   0.035   0.132  -0.032  -0.001  -0.003   0.001   0.000  -0.016   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.056   0.020   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.005  -0.000   0.001  -0.004  -0.024  -0.001   0.005   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.005  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.345  -0.000   0.039   0.376  -0.000  -0.001  -0.010  -0.000  -0.003   0.069   0.221  -0.031
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.345   0.001   0.016   0.137   0.003  -0.019  -0.160  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.000  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
 -0.000   0.039  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.016  -0.000
  0.000   0.376  -0.001  -0.019  -0.160  -0.002   0.023   0.185   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.130  -0.006
 -0.000  -0.000   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000   0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005   0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.069  -0.000  -0.048  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.221  -0.002  -0.015  -0.119  -0.005   0.016   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.044  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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      0.2475: real time      0.2481
    STRESS:  cpu time      2.6157: real time      2.6228
    FORCOR:  cpu time      0.4621: real time      0.4632
    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  1029.50261  1029.50261  1029.50261
  Ewald    -323.97844 -1046.78776 -6657.88638   487.96145  -270.81795  -432.74552
  Hartree 22613.79359 21964.02959 17174.05123   426.80631  -254.19444  -390.24751
  E(xc)   -4579.34603 -4579.81463 -4579.70025     0.51182     0.04679     0.26051
  Local  -37723.88841-36338.20176-25923.33937  -925.95009   525.17784   822.83398
  n-local   431.77974   435.25040   419.35532    -3.64865    -1.41952    -3.99965
  augment  3758.28044  3756.16586  3753.49089     2.35445    -0.17136     0.49042
  Kinetic 14794.21818 14780.14024 14784.24895    12.02931     1.41957     3.45367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.36170     0.28456    -0.27700     0.06460     0.04093     0.04590
  in kB       0.26063     0.20505    -0.19960     0.04655     0.02949     0.03307
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.44
      direct lattice vectors                 reciprocal lattice vectors
    13.883016411  0.030858981  0.082643603     0.071942244  0.041431225 -0.000651944
    -6.916259864 12.009501694 -0.004433480    -0.000183030  0.083161882 -0.000305980
     0.092361266  0.049209658 13.319378518    -0.000446446 -0.000229390  0.075082521

  length of vectors
    13.883296688 13.858672415 13.319789650     0.083022033  0.083162646  0.075084199


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.666E+03 0.459E+03 -.975E+03   -.666E+03 -.458E+03 0.984E+03   -.153E+00 -.826E+00 -.829E+01
   0.104E+03 -.220E+03 -.255E+03   -.940E+02 0.221E+03 0.254E+03   -.990E+01 -.750E+00 0.772E+00
   -.124E+03 -.235E+03 -.265E+03   0.129E+03 0.243E+03 0.267E+03   -.455E+01 -.792E+01 -.166E+01
   -.248E+03 0.124E+03 -.236E+03   0.242E+03 -.133E+03 0.238E+03   0.642E+01 0.896E+01 -.287E+01
   -.297E+03 -.286E+02 -.303E+03   0.286E+03 0.288E+02 0.299E+03   0.109E+02 -.184E+00 0.322E+01
   0.295E+03 -.588E+02 0.284E+03   -.304E+03 0.592E+02 -.287E+03   0.901E+01 -.376E+00 0.248E+01
   0.165E+03 -.331E+02 0.265E+03   -.173E+03 0.336E+02 -.266E+03   0.890E+01 -.455E+00 0.104E+01
   0.188E+03 0.277E+03 0.315E+03   -.182E+03 -.267E+03 -.311E+03   -.603E+01 -.962E+01 -.421E+01
   0.727E+02 0.168E+03 0.243E+03   -.686E+02 -.159E+03 -.243E+03   -.414E+01 -.989E+01 -.803E+00
   -.148E+03 -.222E+03 -.189E+03   0.142E+03 0.231E+03 0.191E+03   0.601E+01 -.843E+01 -.148E+01
   0.292E+03 0.105E+03 -.215E+03   -.288E+03 -.106E+03 0.218E+03   -.375E+01 0.458E+00 -.242E+01
   -.114E+03 -.259E+03 0.217E+03   0.118E+03 0.255E+03 -.222E+03   -.438E+01 0.370E+01 0.462E+01
   0.287E+03 -.649E+02 -.216E+03   -.286E+03 0.589E+02 0.219E+03   -.107E+01 0.596E+01 -.247E+01
   -.141E+02 -.335E+03 0.263E+03   0.308E+01 0.336E+03 -.267E+03   0.110E+02 -.127E+01 0.384E+01
   -.145E+03 -.259E+03 0.228E+03   0.155E+03 0.255E+03 -.234E+03   -.945E+01 0.404E+01 0.630E+01
   0.182E+03 -.974E+02 0.261E+03   -.192E+03 0.102E+03 -.266E+03   0.103E+02 -.439E+01 0.482E+01
   0.171E+03 -.145E+02 0.269E+03   -.171E+03 0.190E+02 -.271E+03   0.130E-01 -.453E+01 0.205E+01
   0.275E+02 -.568E+02 -.203E+03   -.308E+02 0.519E+02 0.207E+03   0.326E+01 0.493E+01 -.492E+01
   -.109E+03 0.179E+03 -.187E+03   0.108E+03 -.175E+03 0.187E+03   0.883E+00 -.377E+01 0.520E+00
   0.640E+02 -.346E+03 -.687E+01   -.623E+02 0.358E+03 0.120E+02   -.166E+01 -.114E+02 -.515E+01
   0.830E+02 0.198E+03 0.175E+03   -.819E+02 -.198E+03 -.176E+03   -.111E+01 0.418E+00 0.728E+00
   -.234E+03 0.454E+02 0.118E+03   0.233E+03 -.410E+02 -.119E+03   0.114E+01 -.443E+01 0.110E+01
   0.332E+01 -.197E+03 -.239E+03   -.237E+01 0.208E+03 0.244E+03   -.944E+00 -.108E+02 -.540E+01
   0.811E+01 0.133E+03 0.100E+03   -.924E+01 -.126E+03 -.964E+02   0.119E+01 -.651E+01 -.375E+01
   -.109E+03 0.760E+01 -.932E+02   0.107E+03 -.407E+01 0.904E+02   0.221E+01 -.370E+01 0.297E+01
   -.114E+02 -.851E+02 0.711E+02   0.100E+02 0.865E+02 -.695E+02   0.149E+01 -.151E+01 -.167E+01
   0.154E+02 0.112E+03 0.854E+02   -.186E+02 -.110E+03 -.842E+02   0.336E+01 -.138E+01 -.131E+01
   -.114E+03 0.895E+02 0.132E+03   0.117E+03 -.840E+02 -.130E+03   -.252E+01 -.577E+01 -.284E+01
   -.144E+03 0.840E+02 -.101E+02   0.140E+03 -.828E+02 0.641E+01   0.443E+01 -.125E+01 0.387E+01
   -.113E+03 0.496E+02 -.947E+02   0.107E+03 -.456E+02 0.908E+02   0.560E+01 -.415E+01 0.424E+01
   0.902E+02 -.133E+02 0.985E+02   -.900E+02 0.129E+02 -.980E+02   -.218E+00 0.450E+00 -.563E+00
   -.141E+03 -.342E+02 0.752E+02   0.141E+03 0.309E+02 -.731E+02   0.493E-01 0.344E+01 -.221E+01
   0.130E+03 0.110E+03 -.873E+02   -.130E+03 -.112E+03 0.852E+02   0.519E+00 0.220E+01 0.227E+01
   0.378E+02 -.621E+02 -.101E+03   -.385E+02 0.630E+02 0.101E+03   0.750E+00 -.882E+00 -.446E-02
   -.338E+01 0.241E+02 -.105E+03   0.708E+01 -.233E+02 0.104E+03   -.385E+01 -.866E+00 0.111E+01
   -.138E+03 -.529E+02 0.911E+02   0.138E+03 0.473E+02 -.884E+02   0.144E-01 0.588E+01 -.280E+01
   0.927E+02 0.125E+03 -.687E+02   -.899E+02 -.127E+03 0.670E+02   -.298E+01 0.185E+01 0.184E+01
   -.140E+03 0.874E+02 -.329E+03   0.156E+03 -.703E+02 0.355E+03   -.161E+02 -.171E+02 -.269E+02
   0.564E+02 0.210E+03 -.354E+03   -.484E+02 -.205E+03 0.385E+03   -.808E+01 -.476E+01 -.310E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.151E+02 -.926E+01
   -.117E+03 0.169E+02 0.320E+03   0.115E+03 0.105E+02 -.344E+03   0.205E+01 -.275E+02 0.242E+02
   0.202E+03 -.203E+03 0.347E+03   -.211E+03 0.222E+03 -.361E+03   0.938E+01 -.191E+02 0.143E+02
   0.953E+02 -.271E+03 -.308E+03   -.108E+03 0.288E+03 0.320E+03   0.126E+02 -.166E+02 -.114E+02
   -.243E+03 -.537E+02 0.339E+03   0.239E+03 0.806E+02 -.360E+03   0.431E+01 -.270E+02 0.219E+02
   -.121E+03 -.191E+03 -.241E+03   0.976E+02 0.207E+03 0.257E+03   0.239E+02 -.160E+02 -.158E+02
   0.137E+03 -.142E+03 0.184E+03   -.162E+03 0.133E+03 -.193E+03   0.249E+02 0.944E+01 0.874E+01
   0.141E+03 -.222E+03 0.322E+03   -.149E+03 0.240E+03 -.335E+03   0.786E+01 -.185E+02 0.131E+02
   -.327E+02 0.187E+03 -.329E+03   0.407E+02 -.176E+03 0.359E+03   -.799E+01 -.112E+02 -.298E+02
   -.127E+03 0.178E+02 0.322E+03   0.127E+03 0.441E+01 -.347E+03   -.849E+00 -.223E+02 0.253E+02
   0.354E+02 0.155E+03 0.476E+00   -.563E+02 -.141E+03 0.182E+02   0.210E+02 -.144E+02 -.187E+02
   -.137E+03 0.935E+02 0.327E+03   0.124E+03 -.953E+02 -.357E+03   0.131E+02 0.179E+01 0.296E+02
   0.447E+02 0.107E+03 -.312E+03   -.645E+02 -.905E+02 0.338E+03   0.198E+02 -.167E+02 -.263E+02
   0.714E+02 0.169E+03 0.326E+03   -.517E+02 -.175E+03 -.353E+03   -.198E+02 0.595E+01 0.269E+02
   0.167E+03 0.300E+02 -.269E+03   -.167E+03 -.525E+02 0.287E+03   -.130E+00 0.226E+02 -.175E+02
   -.196E+03 0.859E+02 0.341E+03   0.182E+03 -.884E+02 -.371E+03   0.137E+02 0.249E+01 0.301E+02
   -.202E+03 -.411E+03 0.777E+02   0.211E+03 0.431E+03 -.833E+02   -.947E+01 -.203E+02 0.563E+01
   0.812E+02 -.416E+03 0.590E+02   -.679E+02 0.435E+03 -.819E+02   -.134E+02 -.193E+02 0.230E+02
   0.353E+03 0.295E+02 -.928E+02   -.380E+03 -.939E+01 0.953E+02   0.265E+02 -.201E+02 -.252E+01
   -.180E+03 0.285E+03 0.248E+02   0.200E+03 -.318E+03 -.292E+02   -.199E+02 0.324E+02 0.441E+01
   -.134E+03 -.468E+03 0.464E+02   0.137E+03 0.493E+03 -.508E+02   -.239E+01 -.254E+02 0.439E+01
   0.470E+03 -.165E+03 -.821E+02   -.493E+03 0.178E+03 0.889E+02   0.226E+02 -.131E+02 -.673E+01
   -.278E+03 0.287E+03 0.767E+02   0.299E+03 -.318E+03 -.786E+02   -.201E+02 0.306E+02 0.189E+01
   0.385E+03 -.121E+03 -.650E+02   -.409E+03 0.133E+03 0.688E+02   0.241E+02 -.112E+02 -.384E+01
   -.157E+03 0.312E+03 -.536E+02   0.156E+03 -.347E+03 0.476E+02   0.719E+00 0.345E+02 0.598E+01
   0.218E+03 -.375E+03 0.774E+01   -.228E+03 0.393E+03 -.774E+01   0.101E+02 -.188E+02 0.313E-02
   -.455E+03 0.104E+03 -.136E+03   0.479E+03 -.110E+03 0.146E+03   -.244E+02 0.670E+01 -.984E+01
   0.266E+03 -.210E+03 -.156E+02   -.264E+03 0.240E+03 0.288E+02   -.143E+01 -.300E+02 -.132E+02
   0.182E+03 -.497E+03 0.641E+02   -.192E+03 0.516E+03 -.641E+02   0.106E+02 -.191E+02 0.719E-01
   -.323E+03 -.756E+02 -.865E+02   0.356E+03 0.827E+02 0.104E+03   -.331E+02 -.725E+01 -.172E+02
   -.404E+03 0.481E+02 -.198E+03   0.433E+03 -.343E+02 0.208E+03   -.292E+02 -.139E+02 -.100E+02
   0.173E+03 0.401E+03 0.210E+03   -.201E+03 -.419E+03 -.221E+03   0.286E+02 0.183E+02 0.111E+02
   0.208E+03 0.317E+03 0.106E+03   -.240E+03 -.329E+03 -.109E+03   0.323E+02 0.122E+02 0.302E+01
   0.765E+02 0.301E+03 0.980E+02   -.102E+03 -.323E+03 -.103E+03   0.252E+02 0.220E+02 0.513E+01
   -.609E+02 -.810E+02 -.367E+03   0.391E+02 0.835E+02 0.394E+03   0.218E+02 -.254E+01 -.267E+02
   -.107E+02 -.178E+03 -.419E+03   0.215E+02 0.182E+03 0.446E+03   -.108E+02 -.411E+01 -.265E+02
   0.222E+03 0.781E+02 -.343E+03   -.221E+03 -.101E+03 0.371E+03   -.170E+01 0.228E+02 -.277E+02
   0.179E+03 0.288E+03 0.280E+03   -.166E+03 -.308E+03 -.297E+03   -.129E+02 0.196E+02 0.172E+02
   -.167E+03 -.144E+03 0.317E+03   0.187E+03 0.132E+03 -.344E+03   -.205E+02 0.118E+02 0.268E+02
   0.201E+03 0.736E+02 -.328E+03   -.201E+03 -.975E+02 0.356E+03   -.442E+00 0.239E+02 -.287E+02
   0.145E+02 0.146E+03 0.323E+03   0.709E+01 -.156E+03 -.345E+03   -.216E+02 0.102E+02 0.227E+02
   0.431E+02 -.320E+02 -.380E+03   -.400E+02 0.105E+02 0.405E+03   -.313E+01 0.216E+02 -.253E+02
   -.127E+03 -.114E+02 0.283E+03   0.121E+03 0.350E+02 -.304E+03   0.550E+01 -.237E+02 0.211E+02
   -.129E+03 -.132E+03 0.338E+03   0.149E+03 0.118E+03 -.366E+03   -.202E+02 0.145E+02 0.279E+02
   -.130E+03 -.713E+02 -.481E+03   0.139E+03 0.694E+02 0.506E+03   -.920E+01 0.183E+01 -.246E+02
   0.182E+03 0.231E+03 0.273E+03   -.171E+03 -.250E+03 -.292E+03   -.109E+02 0.182E+02 0.184E+02
   0.149E+03 0.593E+02 0.499E+03   -.154E+03 -.682E+02 -.525E+03   0.438E+01 0.897E+01 0.259E+02
   -.276E+03 0.491E+02 -.265E+03   0.282E+03 -.700E+02 0.288E+03   -.599E+01 0.209E+02 -.227E+02
   0.126E+03 0.725E+02 0.488E+03   -.132E+03 -.793E+02 -.514E+03   0.596E+01 0.673E+01 0.258E+02
   0.382E+02 -.123E+03 0.377E+03   -.529E+02 0.109E+03 -.404E+03   0.148E+02 0.144E+02 0.277E+02
   -.989E+02 0.124E+03 -.263E+03   0.119E+03 -.110E+03 0.279E+03   -.203E+02 -.146E+02 -.155E+02
   -.313E+03 -.278E+02 -.318E+03   0.324E+03 0.897E+01 0.341E+03   -.103E+02 0.189E+02 -.230E+02
   0.145E+02 -.562E+02 0.659E+02   -.949E+01 0.475E+02 -.424E+02   -.498E+01 0.877E+01 -.236E+02
   0.519E+02 -.250E+02 0.269E+02   -.462E+02 0.161E+02 -.300E+02   -.575E+01 0.898E+01 0.312E+01
   0.207E+03 0.246E+03 0.450E+02   -.220E+03 -.256E+03 -.188E+02   0.139E+02 0.997E+01 -.263E+02
   -.270E+03 -.621E+02 -.211E+02   0.279E+03 0.689E+02 -.627E+01   -.917E+01 -.675E+01 0.275E+02
   0.191E+03 0.185E+03 0.704E+02   -.201E+03 -.189E+03 -.455E+02   0.937E+01 0.452E+01 -.251E+02
   -.437E+02 0.195E+03 0.795E+02   0.368E+02 -.206E+03 -.548E+02   0.689E+01 0.110E+02 -.247E+02
   -.246E+03 -.424E+02 0.480E+02   0.268E+03 0.438E+02 -.281E+02   -.223E+02 -.136E+01 -.200E+02
   -.243E+03 -.620E+02 -.475E+02   0.251E+03 0.664E+02 0.187E+02   -.752E+01 -.440E+01 0.290E+02
   -.845E+01 -.198E+02 -.202E+01   0.136E+02 0.101E+02 0.270E+01   -.515E+01 0.973E+01 -.642E+00
   0.162E+03 0.603E+02 -.515E+02   -.155E+03 -.612E+02 0.249E+02   -.729E+01 0.845E+00 0.266E+02
   -.204E+03 0.300E+03 -.107E+02   0.219E+03 -.314E+03 0.115E+02   -.146E+02 0.132E+02 -.865E+00
   0.168E+03 0.668E+02 -.481E+02   -.163E+03 -.687E+02 0.229E+02   -.471E+01 0.194E+01 0.252E+02
   0.372E+02 -.101E+03 -.555E+02   -.350E+02 0.102E+03 0.310E+02   -.214E+01 -.113E+01 0.246E+02
   -.135E+03 0.265E+03 -.538E+02   0.141E+03 -.287E+03 0.328E+02   -.640E+01 0.223E+02 0.211E+02
   -.223E+03 0.274E+03 -.166E+02   0.235E+03 -.291E+03 0.162E+02   -.118E+02 0.165E+02 0.440E+00
   -.119E+03 -.132E+03 0.859E+02   0.118E+03 0.127E+03 -.597E+02   0.114E+01 0.530E+01 -.263E+02
   -.727E+02 -.142E+03 -.939E+02   0.732E+02 0.149E+03 0.720E+02   -.538E+00 -.712E+01 0.219E+02
   -.124E+03 -.126E+03 0.556E+02   0.123E+03 0.123E+03 -.272E+02   0.900E+00 0.275E+01 -.286E+02
 -----------------------------------------------------------------------------------------------
   -.211E+01 0.237E+02 0.157E+01   0.185E-11 0.142E-12 -.554E-12   0.226E+01 -.240E+02 -.199E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19167      9.42937     13.21725        -0.008720     -0.020686      0.025434
     -1.49571     10.51914     10.47380         0.006408      0.008053     -0.013538
      5.38912      6.66724      6.05506         0.010354      0.009260      0.034505
      1.78807      5.44305     10.33723         0.019197     -0.025422      0.020033
      8.57366      1.54156      6.11370         0.006074     -0.015436      0.015038
     -1.42497     10.73913      7.30874         0.003471     -0.003955     -0.055343
      5.38436      6.62636      2.87353         0.003583      0.037077     -0.000364
      1.55027      5.48036      7.22935         0.006092     -0.012331      0.005878
      8.53105      1.39370      3.00805        -0.025126     -0.035983     -0.031291
     -1.43031      2.69180      1.58393         0.002676      0.008246      0.018752
     -1.38579      5.42910     10.48082        -0.009421     -0.018255     -0.019720
      3.01013      8.22072      7.15409        -0.004337      0.012196     -0.057610
      5.42647      1.56104      6.23539        -0.012977     -0.013000     -0.020171
     10.89617      0.19908     11.78354         0.012690      0.003842     -0.017260
     10.02526      4.15574      2.78607        -0.046912      0.005301     -0.005674
     -2.91089      8.11675      7.14699        -0.024944      0.046310      0.020685
      4.07276      3.92629      2.79711        -0.015429     -0.030810     -0.030350
      5.29207      9.39907      1.66267        -0.049982     -0.003646     -0.043870
     -3.66839     11.90950      1.53194        -0.001850      0.015713      0.006641
      1.49620     10.81327     10.63628         0.018957     -0.001892     -0.005860
      8.52642      9.29498     11.83328        -0.020248      0.001803     -0.008832
      1.74678      2.77568     11.75013        -0.038366     -0.006286     -0.005872
      8.42521      6.71648      6.23620         0.003528     -0.065926      0.063834
     -1.49702      5.34683      7.29560         0.004557      0.011407      0.029844
      8.45373      9.31332      1.63391         0.016279      0.006313      0.004895
     -3.75357     12.00760     11.71626         0.006202     -0.001105      0.006092
      5.48927      1.21495      3.01827         0.018004     -0.017500     -0.006014
      5.44655      9.44356     11.75532         0.019891     -0.019390     -0.019754
      3.17480      8.15570     10.38862        -0.019550      0.008384      0.008169
     10.12463      4.11921      6.04672        -0.035503      0.006625      0.066637
     -1.26503      2.65215     11.68569         0.021725      0.021564     -0.030753
      1.57724     10.88993      7.38207         0.009851     -0.013485      0.006638
     -3.00453      7.96728     10.40319         0.005714     -0.006479     -0.003463
      1.59961      2.55166      1.66394         0.005782     -0.018778      0.012701
     10.86280      0.12911      1.71423         0.026057     -0.011433      0.000050
      8.37987      6.71432      2.96430        -0.012582      0.012305      0.063938
      3.82776      4.10799      6.02698        -0.006069      0.029981      0.002197
     11.66398      1.26538      2.32071        -0.002188      0.008198      0.011577
     -2.23246      9.16366     11.05418        -0.011927     -0.007993      0.027441
      0.27319      5.84466     10.63009        -0.027928      0.002798      0.016959
     -1.91879      6.66354      6.71654         0.026289     -0.030673     -0.031948
      1.82433      6.98442      6.82811         0.018738      0.050065     -0.020719
      7.10087      1.99751      6.45954         0.010182      0.008925      0.030646
      4.94217     10.77674     11.27781        -0.008185     -0.011193     -0.031495
      7.02821      9.67671      1.97913        -0.001966      0.013563      0.039812
     -4.80671     10.90975     11.54857        -0.010528     -0.024972     -0.005640
      8.85618      2.87754      2.58262         0.008693      0.004556     -0.032379
      4.55423      5.32200      6.63146         0.002848     -0.007273      0.004551
      5.06282      2.53133      2.37845         0.002020     -0.023240     -0.039625
      2.26489      9.19448     11.03255        -0.010975      0.006262      0.027643
      0.16911     10.82647      6.76303        -0.023705      0.006828     -0.012401
      9.25878      5.16762      6.68365         0.016865     -0.017407     -0.003031
      0.14284      2.57345     11.08140         0.010658      0.006802     -0.004227
      2.17216      1.16624      2.00606         0.011028     -0.002489      0.040701
      6.98399      6.66717      2.33174         0.015279      0.015824     -0.016765
     11.52779      4.06553      2.05698         0.032524     -0.001164     -0.016103
     -2.55871     11.73409     10.77342         0.008259      0.004044     -0.009459
     -1.88100      4.01014     11.34123        -0.010908      0.023089     -0.001420
     -2.27749      4.17199      6.56016        -0.003080     -0.010596     -0.032799
      4.49674      7.93720      6.38054         0.001825     -0.009732      0.029929
      4.88766      0.17344      7.07169        -0.002041     -0.018684      0.014007
      4.61710      8.28415     11.02878         0.036797      0.017631      0.017439
      4.75026      8.02149      2.48265        -0.004832      0.000917     -0.009953
      4.74124      0.03591      2.40748        -0.005403     -0.005949      0.002036
     -4.50224      7.96440      6.64722         0.023315      0.011740      0.002443
      2.40237      4.22601     11.13753         0.001472      0.014175      0.000019
      2.44323      3.63910      2.31075        -0.007360      0.019641     -0.015706
      9.33252      0.08143     11.20096        -0.016330      0.010734      0.000533
      8.96340      8.14514      2.57273        -0.003298     -0.024191      0.032880
      9.08653      0.27796      7.03720         0.004801     -0.002414     -0.007483
      2.31327      4.33542      6.31784         0.034770     -0.019727     -0.035937
     -4.47081      8.13599     10.78529        -0.015836      0.008986      0.008274
      9.37804      0.26242      2.17528        -0.045695      0.024170      0.016119
      0.19487      2.64481      2.22091        -0.021101      0.009817      0.016225
     -0.12285     10.72127     11.20836        -0.003380      0.002780      0.030326
     -2.45736      6.69750     11.02002         0.013615     -0.014789      0.027005
     -0.02494      5.04140      6.95452        -0.024264      0.001789     -0.023540
      2.44015      9.83006      6.73728        -0.003894     -0.005750     -0.022893
      4.31338      2.84970      6.70833        -0.016644      0.008674      0.010259
      6.87023      9.18407     11.30983         0.000497      0.018967     -0.002336
      4.45565     10.80562      2.22834         0.023704     -0.015333      0.028024
      2.62091      1.33391     11.29156        -0.008078      0.008727     -0.040613
      9.26255      5.68785      2.32271         0.027026     -0.010466     -0.021683
      6.80274      6.62675      6.76090        -0.021313     -0.007942      0.005556
      6.98166      0.96947      2.68360         0.037829      0.015989     -0.035895
     -2.08774      9.50856      6.57727         0.000194      0.005854     -0.003703
      2.75136      6.74463     10.77612        -0.008936      0.012200      0.011957
      4.71880      5.36996      2.17751         0.007117     -0.029338     -0.035633
     11.76229      1.57925     11.16545        -0.014983     -0.032923     -0.012511
     -4.46251     10.39494      1.85958         0.008133      0.032371      0.016346
      9.68484      2.70803      6.50039         0.026446      0.027956     -0.001449
     -1.17175      2.47657     13.18906         0.009768     -0.012542      0.032711
     -1.33315     10.42118      8.89475         0.003784     -0.006598      0.030623
     -1.75423      5.16699      8.76538         0.017833      0.008748     -0.019538
      3.30448      8.31568      8.90487        -0.018705      0.005522      0.038279
      5.27794      1.24669      4.51282         0.025874      0.031733      0.004365
      5.29077      9.22704     13.24063         0.010330      0.034322      0.015873
     -3.22814     12.01537     13.14494        -0.015522      0.025832      0.037620
     10.23877      4.22477      4.56332        -0.022598     -0.006197      0.016274
      5.50550      6.42204      4.46333         0.011107      0.007927      0.036914
     -2.80213      7.99798      8.91588         0.017592      0.008848     -0.039646
      1.97833      5.19457      8.74410        -0.001901      0.002855      0.003951
      4.01406      4.01221      4.54117         0.021774     -0.000555     -0.027793
     10.90770      0.16058      0.20596         0.010081     -0.008995     -0.001798
      8.57544      8.81374      0.20232        -0.015907     -0.003345      0.002770
      8.80256      1.11976      4.58123        -0.022082      0.011552     -0.037499
      1.51861     10.74208      8.87390        -0.001818     -0.015482      0.014206
      1.62345      2.74218      0.15651        -0.001442     -0.034908     -0.019556
      8.36764      6.64275      4.45525         0.000609     -0.021132     -0.065336
 -----------------------------------------------------------------------------------
    total drift:                                0.143665     -0.272097     -0.422210


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13362615 eV

  energy  without entropy=    -1006.13362615  energy(sigma->0) =    -1006.13362615
 
 d Force = 0.2316376E-02[ 0.840E-03, 0.379E-02]  d Energy = 0.2266099E-02 0.503E-04
 d Force = 0.1468657E+02[ 0.147E+02, 0.147E+02]  d Ewald  = 0.1702951E+02-0.234E+01


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


    POTLOK:  cpu time      2.3407: real time      2.3469


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


 stress matrix after NEB project (eV)
      0.36170      0.06471      0.04590
      0.06460      0.28456      0.04251
      0.04667      0.04093     -0.27700
  FORCES: max atom, RMS     0.091834    0.036378
  FORCE total and by dimension    0.379795    0.066637
  Stress total and by dimension    0.551960    0.361697
 Conjugate gradient step on ions:
 trial-energy change:   -0.002266  1 .order   -0.002456   -0.003952   -0.000959
  (g-gl).g = 0.695E-02      g.g   = 0.695E-02  gl.gl    = 0.793E-02
 g(Force)  = 0.684E-02   g(Stress)= 0.118E-03 ortho     = 0.333E-03
 gamma     =   0.87611
 trial     =   0.54541
 opt step  =   0.72014  (harmonic =   0.72014) maximal distance =0.00316666
 next E    = -1006.133969   (d E  =  -0.00261)


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      43050.91 KBytes
  max/ min on nodes  :       1531.00        928.98

    ORTHCH:  cpu time      0.1568: real time      0.1572
    POTLOK:  cpu time      2.2843: real time      2.2901
    EDDIAG:  cpu time      0.4998: real time      0.5013
     LOOP+:  cpu time    485.8039: real time    487.1202


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.6133: real time      2.6201
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6204: real time      2.6273

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.7117707E-03  (-0.2318949E-01)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028036 magnetization      -0.0059319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61748.97485129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49596058
  PAW double counting   =     84694.48522762   -92128.20383023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.04458376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13291448 eV

  energy without entropy =    -1006.13291448  energy(sigma->0) =    -1006.13291448


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




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


    TRIAL :  cpu time      2.9993: real time      3.0073
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0009: real time      3.0089

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.8052039E-03  (-0.8052036E-03)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028036 magnetization      -0.0059319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61748.97485129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49596058
  PAW double counting   =     84694.48522762   -92128.20383023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.04538897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13371968 eV

  energy without entropy =    -1006.13371968  energy(sigma->0) =    -1006.13371968


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




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


    TRIAL :  cpu time      3.3519: real time      3.3611
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3532: real time      3.3625

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.7851399E-04  (-0.7851301E-04)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028036 magnetization      -0.0059319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61748.97485129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49596058
  PAW double counting   =     84694.48522762   -92128.20383023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.04546748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13379819 eV

  energy without entropy =    -1006.13379819  energy(sigma->0) =    -1006.13379819


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1863: real time      3.1948
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1876: real time      3.1963

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.5063790E-05  (-0.5063305E-05)
 number of electron     771.0000194 magnetization       1.0000001
 augmentation part      164.2028036 magnetization      -0.0059319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61748.97485129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49596058
  PAW double counting   =     84694.48522762   -92128.20383023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.04547255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13380326 eV

  energy without entropy =    -1006.13380326  energy(sigma->0) =    -1006.13380326


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1102: real time      3.1185
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      3.2490: real time      3.2578

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.1121967E-05  (-0.1123120E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1963902 magnetization      -0.0059192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61748.97485129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49596058
  PAW double counting   =     84694.48522762   -92128.20383023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.04547367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13380438 eV

  energy without entropy =    -1006.13380438  energy(sigma->0) =    -1006.13380438


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4259
    SETDIJ:  cpu time      1.7844: real time      1.7888
    TRIAL :  cpu time      1.6972: real time      1.7020
    CORREC:  cpu time      3.0840: real time      3.0923
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1283: real time      7.1479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2939130E-03  (-0.2188800E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1977078 magnetization      -0.0058935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61745.27955788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30179257
  PAW double counting   =     84699.71422485   -92133.32009758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.65903503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13351047 eV

  energy without entropy =    -1006.13351047  energy(sigma->0) =    -1006.13351047


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




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


    POTLOK:  cpu time      0.4240: real time      0.4252
    SETDIJ:  cpu time      1.8832: real time      1.8880
    TRIAL :  cpu time      1.7323: real time      1.7369
    CORREC:  cpu time      2.7078: real time      2.7149
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      6.9008: real time      6.9194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120156E-04  ( 0.2943565E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1981281 magnetization      -0.0058936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61745.57360833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31509801
  PAW double counting   =     84699.84073452   -92133.55640341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26851507
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13353167 eV

  energy without entropy =    -1006.13353167  energy(sigma->0) =    -1006.13353167


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4516
    SETDIJ:  cpu time      1.8880: real time      1.8928
    TRIAL :  cpu time      1.7761: real time      1.7808
    CORREC:  cpu time      2.6532: real time      2.6602
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.9056: real time      6.9239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2097827E-04  ( 0.7907758E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1980028 magnetization      -0.0059056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61745.73538980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32515976
  PAW double counting   =     84699.58677173   -92133.30290820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.11634875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13355265 eV

  energy without entropy =    -1006.13355265  energy(sigma->0) =    -1006.13355265


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4251
    SETDIJ:  cpu time      1.9011: real time      1.9059
    TRIAL :  cpu time      1.7908: real time      1.7960
    CORREC:  cpu time      2.6607: real time      2.6676
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      6.9248: real time      6.9434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549497E-04  ( 0.9240757E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1986244 magnetization      -0.0059011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61745.75505997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32842322
  PAW double counting   =     84699.31100889   -92132.98285617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.14424673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13356814 eV

  energy without entropy =    -1006.13356814  energy(sigma->0) =    -1006.13356814


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4433
    SETDIJ:  cpu time      1.8561: real time      1.8607
    TRIAL :  cpu time      1.6888: real time      1.6936
    CORREC:  cpu time      2.6428: real time      2.6497
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      6.7713: real time      6.7897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173139E-04  ( 0.7123178E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1986887 magnetization      -0.0059075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61745.90785546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33652519
  PAW double counting   =     84699.22902197   -92132.93158134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.96885284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13357987 eV

  energy without entropy =    -1006.13357987  energy(sigma->0) =    -1006.13357987


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8560: real time      1.8608
    TRIAL :  cpu time      1.7752: real time      1.7802
    CORREC:  cpu time      2.7556: real time      2.7628
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      6.9990: real time      7.0176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1110305E-04  ( 0.7781517E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1990053 magnetization      -0.0059080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61745.95044424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34006248
  PAW double counting   =     84699.04875724   -92132.73117636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.94995271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13359098 eV

  energy without entropy =    -1006.13359098  energy(sigma->0) =    -1006.13359098


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4219
    SETDIJ:  cpu time      1.8683: real time      1.8731
    TRIAL :  cpu time      1.7398: real time      1.7448
    CORREC:  cpu time      2.7215: real time      2.7287
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.8898: real time      6.9082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8248506E-05  ( 0.7522347E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1991735 magnetization      -0.0059103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.03745136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34510738
  PAW double counting   =     84698.94630832   -92132.63574004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.86098613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13359922 eV

  energy without entropy =    -1006.13359922  energy(sigma->0) =    -1006.13359922


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.8592: real time      1.8640
    TRIAL :  cpu time      1.7480: real time      1.7529
    CORREC:  cpu time      2.8616: real time      2.8691
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.0363: real time      7.0551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6780581E-05  ( 0.1614225E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1993566 magnetization      -0.0059118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.09427496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34878472
  PAW double counting   =     84698.83082872   -92132.51564074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.81246636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13360600 eV

  energy without entropy =    -1006.13360600  energy(sigma->0) =    -1006.13360600


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4235: real time      0.4245
    SETDIJ:  cpu time      1.8625: real time      1.8673
    TRIAL :  cpu time      1.7681: real time      1.7731
    CORREC:  cpu time     12.5438: real time     12.5776
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     16.7357: real time     16.7811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5380789E-05  (-0.2996844E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2003152 magnetization      -0.0059194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.15268699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35235947
  PAW double counting   =     84698.73631996   -92132.42029834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.75846810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13361138 eV

  energy without entropy =    -1006.13361138  energy(sigma->0) =    -1006.13361138


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      1.8707: real time      1.8756
    TRIAL :  cpu time      1.7310: real time      1.7358
    CORREC:  cpu time      3.2209: real time      3.2294
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3999: real time      7.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2501928E-04  (-0.2709788E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2004927 magnetization      -0.0059223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.48262342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37275040
  PAW double counting   =     84698.17115015   -92131.84161256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.46246360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13363640 eV

  energy without entropy =    -1006.13363640  energy(sigma->0) =    -1006.13363640


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8577: real time      1.8626
    TRIAL :  cpu time      1.8468: real time      1.8520
    CORREC:  cpu time      3.2285: real time      3.2370
    CHARGE:  cpu time      0.1443: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.5043: real time      7.5249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3340188E-05  (-0.2543684E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2004109 magnetization      -0.0059199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.56384874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37732817
  PAW double counting   =     84698.07433506   -92131.74709852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.38351833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13363974 eV

  energy without entropy =    -1006.13363974  energy(sigma->0) =    -1006.13363974


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4578
    SETDIJ:  cpu time      1.8390: real time      1.8438
    TRIAL :  cpu time      1.6926: real time      1.6974
    CORREC:  cpu time      3.1540: real time      3.1625
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.2839: real time      7.3037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3058813E-05  (-0.1224276E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2005266 magnetization      -0.0059219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.60071278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38004805
  PAW double counting   =     84697.93963818   -92131.59420535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.36757351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13364280 eV

  energy without entropy =    -1006.13364280  energy(sigma->0) =    -1006.13364280


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4477
    SETDIJ:  cpu time      1.8478: real time      1.8526
    TRIAL :  cpu time      1.7517: real time      1.7567
    CORREC:  cpu time      3.2508: real time      3.2595
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.4349: real time      7.4551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8130301E-06  (-0.2068038E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2006407 magnetization      -0.0059237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.64277092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38211587
  PAW double counting   =     84697.92799728   -92131.59135694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.31879152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13364362 eV

  energy without entropy =    -1006.13364362  energy(sigma->0) =    -1006.13364362


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4261
    SETDIJ:  cpu time      1.8598: real time      1.8646
    TRIAL :  cpu time      1.7603: real time      1.7651
    CORREC:  cpu time      3.2026: real time      3.2115
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3871: real time      7.4074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1715031E-05  (-0.1989245E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2003684 magnetization      -0.0059179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.71962528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38624885
  PAW double counting   =     84697.85538242   -92131.52408279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.24073115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13364533 eV

  energy without entropy =    -1006.13364533  energy(sigma->0) =    -1006.13364533


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4276
    SETDIJ:  cpu time      1.8419: real time      1.8467
    TRIAL :  cpu time      1.8675: real time      1.8727
    CORREC:  cpu time      3.2464: real time      3.2551
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.5246: real time      7.5452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019151E-05  (-0.4896513E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2000754 magnetization      -0.0059162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.70743239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38644398
  PAW double counting   =     84697.74039268   -92131.38188166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.28033257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13364735 eV

  energy without entropy =    -1006.13364735  energy(sigma->0) =    -1006.13364735


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4606
    SETDIJ:  cpu time      1.8494: real time      1.8542
    TRIAL :  cpu time      1.6920: real time      1.6966
    CORREC:  cpu time      3.1196: real time      3.1279
    CHARGE:  cpu time      0.1415: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.2627: real time      7.2828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8034156E-05  (-0.2014323E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2003166 magnetization      -0.0059237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.80643957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39287914
  PAW double counting   =     84697.46638976   -92131.07776555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.21788177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13365538 eV

  energy without entropy =    -1006.13365538  energy(sigma->0) =    -1006.13365538


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8523: real time      1.8571
    TRIAL :  cpu time      1.6920: real time      1.6968
    CORREC:  cpu time      3.1275: real time      3.1358
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.2788: real time      7.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912602E-05  (-0.3098029E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2003782 magnetization      -0.0059299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.87097310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39558416
  PAW double counting   =     84697.50571925   -92131.14274569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.13040453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13365730 eV

  energy without entropy =    -1006.13365730  energy(sigma->0) =    -1006.13365730


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8681: real time      1.8729
    TRIAL :  cpu time      1.7343: real time      1.7393
    CORREC:  cpu time     12.6964: real time     12.7306
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time     16.8813: real time     16.9268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2302113E-05  (-0.3207176E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1968418 magnetization      -0.0058525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.00790981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40215709
  PAW double counting   =     84697.42041451   -92131.07964821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.97783579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13365960 eV

  energy without entropy =    -1006.13365960  energy(sigma->0) =    -1006.13365960


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.8442: real time      1.8489
    TRIAL :  cpu time      1.6899: real time      1.6947
    CORREC:  cpu time      3.1423: real time      3.1506
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2613: real time      7.2808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5837767E-04  (-0.2358727E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1959488 magnetization      -0.0058295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61748.04141770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45906874
  PAW double counting   =     84695.31981988   -92128.86549129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.11474347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13360122 eV

  energy without entropy =    -1006.13360122  energy(sigma->0) =    -1006.13360122


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4236
    SETDIJ:  cpu time      1.8509: real time      1.8555
    TRIAL :  cpu time      1.7640: real time      1.7691
    CORREC:  cpu time      3.2059: real time      3.2144
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3869: real time      7.4072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591625E-04  (-0.6156705E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1955815 magnetization      -0.0058391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.84675583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45090323
  PAW double counting   =     84695.18874281   -92128.65328759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.38239237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13362714 eV

  energy without entropy =    -1006.13362714  energy(sigma->0) =    -1006.13362714


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4531
    SETDIJ:  cpu time      1.8645: real time      1.8694
    TRIAL :  cpu time      1.7518: real time      1.7567
    CORREC:  cpu time     12.8496: real time     12.8837
    CHARGE:  cpu time      0.1389: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time     17.0578: real time     17.1060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7417446E-05  (-0.1492697E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1928842 magnetization      -0.0065032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.73559459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44539782
  PAW double counting   =     84695.24056843   -92128.67940150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.51376733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13363456 eV

  energy without entropy =    -1006.13363456  energy(sigma->0) =    -1006.13363456


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4241
    SETDIJ:  cpu time      1.8491: real time      1.8539
    TRIAL :  cpu time      1.6968: real time      1.7017
    CORREC:  cpu time      3.1884: real time      3.1969
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2951: real time      7.3150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2666005E-03  (-0.2426680E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1937815 magnetization      -0.0064370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.21308750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35764027
  PAW double counting   =     84697.86361099   -92131.25967561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.99101872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13336795 eV

  energy without entropy =    -1006.13336795  energy(sigma->0) =    -1006.13336795


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.8450: real time      1.8497
    TRIAL :  cpu time      1.8967: real time      1.9021
    CORREC:  cpu time      3.1838: real time      3.1922
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.5019: real time      7.5219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2394627E-03  (-0.4176854E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1943963 magnetization      -0.0063157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.40014877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36591485
  PAW double counting   =     84697.96974157   -92131.43193826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.74633942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13360742 eV

  energy without entropy =    -1006.13360742  energy(sigma->0) =    -1006.13360742


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4259
    SETDIJ:  cpu time      1.8459: real time      1.8507
    TRIAL :  cpu time      1.8351: real time      1.8403
    CORREC:  cpu time      3.1328: real time      3.1411
    CHARGE:  cpu time      0.1765: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      7.4158: real time      7.4363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3888929E-04  (-0.1445009E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1949415 magnetization      -0.0060927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.53776507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37265060
  PAW double counting   =     84697.97927970   -92131.47622247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.58075168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13364631 eV

  energy without entropy =    -1006.13364631  energy(sigma->0) =    -1006.13364631


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4997: real time      0.5009
    SETDIJ:  cpu time      1.8547: real time      1.8595
    TRIAL :  cpu time      1.7660: real time      1.7710
    CORREC:  cpu time      3.1491: real time      3.1576
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4080: real time      7.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146566E-04  (-0.8421848E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1953587 magnetization      -0.0059018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.67545883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38056169
  PAW double counting   =     84697.86454423   -92131.37319425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.43927322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13365777 eV

  energy without entropy =    -1006.13365777  energy(sigma->0) =    -1006.13365777


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




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4237
    SETDIJ:  cpu time      1.8607: real time      1.8656
    TRIAL :  cpu time      1.6894: real time      1.6939
    CORREC:  cpu time      3.1958: real time      3.2042
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3065: real time      7.3265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3861991E-05  (-0.8192701E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1958774 magnetization      -0.0057147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.79003494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38777262
  PAW double counting   =     84697.69958721   -92131.20751747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.33263167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366163 eV

  energy without entropy =    -1006.13366163  energy(sigma->0) =    -1006.13366163


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




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4261: real time      0.4271
    SETDIJ:  cpu time      1.8755: real time      1.8803
    TRIAL :  cpu time      1.7736: real time      1.7787
    CORREC:  cpu time      3.1820: real time      3.1905
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.3994: real time      7.4195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3536901E-05  (-0.3177948E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1959794 magnetization      -0.0057684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.94185626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39764844
  PAW double counting   =     84697.43828358   -92130.94091209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.19599146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366517 eV

  energy without entropy =    -1006.13366517  energy(sigma->0) =    -1006.13366517


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




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4274: real time      0.4284
    SETDIJ:  cpu time      1.8532: real time      1.8580
    TRIAL :  cpu time      1.7862: real time      1.7913
    CORREC:  cpu time      3.1277: real time      3.1361
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3334: real time      7.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427158E-05  (-0.2052472E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1961041 magnetization      -0.0058335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61746.97828029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39986131
  PAW double counting   =     84697.37935148   -92130.88416076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.15960195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366760 eV

  energy without entropy =    -1006.13366760  energy(sigma->0) =    -1006.13366760


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




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4602
    SETDIJ:  cpu time      2.2212: real time      2.2269
    TRIAL :  cpu time      1.8040: real time      1.8091
    CORREC:  cpu time      3.2173: real time      3.2259
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.8426: real time      7.8637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8575298E-06  (-0.9649489E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1961354 magnetization      -0.0058465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.02740310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40295242
  PAW double counting   =     84697.28788516   -92130.79325675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.11300880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366846 eV

  energy without entropy =    -1006.13366846  energy(sigma->0) =    -1006.13366846


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




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4266
    SETDIJ:  cpu time      1.8383: real time      1.8431
    TRIAL :  cpu time      1.6904: real time      1.6949
    CORREC:  cpu time      3.1911: real time      3.1996
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2836: real time      7.3036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2616580E-06  (-0.5335789E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1961709 magnetization      -0.0058551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.04592744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40419709
  PAW double counting   =     84697.24285253   -92130.74630182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.09765167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366872 eV

  energy without entropy =    -1006.13366872  energy(sigma->0) =    -1006.13366872


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




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4261: real time      0.4271
    SETDIJ:  cpu time      1.8587: real time      1.8636
    TRIAL :  cpu time      1.7627: real time      1.7677
    CORREC:  cpu time      3.2018: real time      3.2105
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.3989: real time      7.4189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1502049E-06  (-0.4027487E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1962014 magnetization      -0.0058610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.06269427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40524981
  PAW double counting   =     84697.21127508   -92130.71434489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.08231691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366857 eV

  energy without entropy =    -1006.13366857  energy(sigma->0) =    -1006.13366857


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




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4297
    SETDIJ:  cpu time      1.8478: real time      1.8526
    TRIAL :  cpu time      1.7770: real time      1.7821
    CORREC:  cpu time      3.1677: real time      3.1762
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3595: real time      7.3800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2446759E-06  (-0.3238028E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1962272 magnetization      -0.0058653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.07692743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40613182
  PAW double counting   =     84697.18616315   -92130.68904973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.06914873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366832 eV

  energy without entropy =    -1006.13366832  energy(sigma->0) =    -1006.13366832


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




--------------------------------------- Iteration      7(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4460
    SETDIJ:  cpu time      2.0320: real time      2.0372
    TRIAL :  cpu time      1.8508: real time      1.8559
    CORREC:  cpu time      3.1694: real time      3.1778
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.6362: real time      7.6567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3012101E-06  (-0.2776383E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1962500 magnetization      -0.0058686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.08919850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40688706
  PAW double counting   =     84697.16519849   -92130.66793466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.05778302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366802 eV

  energy without entropy =    -1006.13366802  energy(sigma->0) =    -1006.13366802


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




--------------------------------------- Iteration      7(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4273: real time      0.4283
    SETDIJ:  cpu time      1.8587: real time      1.8635
    TRIAL :  cpu time      1.6882: real time      1.6930
    CORREC:  cpu time      3.1640: real time      3.1725
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2764: real time      7.2960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3277091E-06  (-0.2676194E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1962722 magnetization      -0.0058713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.10024018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40756325
  PAW double counting   =     84697.14679690   -92130.64939583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.04755444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366769 eV

  energy without entropy =    -1006.13366769  energy(sigma->0) =    -1006.13366769


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




--------------------------------------- Iteration      7(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4293
    SETDIJ:  cpu time      1.8439: real time      1.8487
    TRIAL :  cpu time      1.8124: real time      1.8172
    CORREC:  cpu time      3.1732: real time      3.1819
    CHARGE:  cpu time      0.1710: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      7.4297: real time      7.4498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3413006E-06  (-0.3659391E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1963027 magnetization      -0.0058745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.11130916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40823807
  PAW double counting   =     84697.12868753   -92130.63113782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.03730858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366735 eV

  energy without entropy =    -1006.13366735  energy(sigma->0) =    -1006.13366735


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




--------------------------------------- Iteration      7(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4395: real time      0.4405
    SETDIJ:  cpu time      1.8470: real time      1.8518
    TRIAL :  cpu time      1.7635: real time      1.7687
    CORREC:  cpu time      2.7109: real time      2.7180
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      6.9265: real time      6.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2137822E-06  ( 0.4729093E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1963490 magnetization      -0.0058779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.12703021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40919330
  PAW double counting   =     84697.10322424   -92130.60544031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.02277677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366714 eV

  energy without entropy =    -1006.13366714  energy(sigma->0) =    -1006.13366714


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




--------------------------------------- Iteration      7(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4309
    SETDIJ:  cpu time      1.8598: real time      1.8647
    TRIAL :  cpu time      1.8296: real time      1.8348
    CORREC:  cpu time      3.1483: real time      3.1566
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4105: real time      7.4306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177570E-05  (-0.7972089E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964128 magnetization      -0.0058795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.15234510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41072126
  PAW double counting   =     84697.06236636   -92130.56421237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.99936108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366832 eV

  energy without entropy =    -1006.13366832  energy(sigma->0) =    -1006.13366832


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




--------------------------------------- Iteration      7(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4416
    SETDIJ:  cpu time      1.8397: real time      1.8443
    TRIAL :  cpu time      1.6960: real time      1.7008
    CORREC:  cpu time      3.1464: real time      3.1547
    CHARGE:  cpu time      0.1531: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.2769: real time      7.2965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9727664E-06  (-0.1281703E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964175 magnetization      -0.0058790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.19221316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41310108
  PAW double counting   =     84696.99647393   -92130.49779391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.96239984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366929 eV

  energy without entropy =    -1006.13366929  energy(sigma->0) =    -1006.13366929


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




--------------------------------------- Iteration      7(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4268
    SETDIJ:  cpu time      1.8567: real time      1.8615
    TRIAL :  cpu time      1.6871: real time      1.6916
    CORREC:  cpu time      3.2384: real time      3.2474
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.3765: real time      7.3970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4188041E-07  (-0.1181097E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964225 magnetization      -0.0058786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.19787707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41343296
  PAW double counting   =     84696.98562970   -92130.48678717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.95723037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366933 eV

  energy without entropy =    -1006.13366933  energy(sigma->0) =    -1006.13366933


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




--------------------------------------- Iteration      7(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8625: real time      1.8674
    TRIAL :  cpu time      1.7742: real time      1.7792
    CORREC:  cpu time      3.2876: real time      3.2964
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.5224: real time      7.5425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577428E-07  (-0.1618817E-06)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964282 magnetization      -0.0058779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.20361374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41376565
  PAW double counting   =     84696.97527448   -92130.47632421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.95193414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366935 eV

  energy without entropy =    -1006.13366935  energy(sigma->0) =    -1006.13366935


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




--------------------------------------- Iteration      7(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4267
    SETDIJ:  cpu time      1.8760: real time      1.8809
    TRIAL :  cpu time      1.8454: real time      1.8505
    CORREC:  cpu time      2.6914: real time      2.6977
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      6.9838: real time      7.0022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9550422E-07  ( 0.1358666E-05)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964460 magnetization      -0.0058769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.21159666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41422544
  PAW double counting   =     84696.96065705   -92130.46148523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.94463265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13366944 eV

  energy without entropy =    -1006.13366944  energy(sigma->0) =    -1006.13366944


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




--------------------------------------- Iteration      7(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.8417: real time      1.8460
    TRIAL :  cpu time      1.6841: real time      1.6884
    CORREC:  cpu time      3.1135: real time      3.1211
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.2184: real time      7.2363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9421492E-06  (-0.9445817E-07)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964448 magnetization      -0.0058774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.23679025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41566908
  PAW double counting   =     84696.91535648   -92130.41559865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.92146965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13367038 eV

  energy without entropy =    -1006.13367038  energy(sigma->0) =    -1006.13367038


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




--------------------------------------- Iteration      7(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8485: real time      1.8528
    TRIAL :  cpu time      1.7742: real time      1.7786
    CORREC:  cpu time      3.2059: real time      3.2137
    EDDIAG:  cpu time      0.4805: real time      0.4817
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.9193: real time      7.9386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9672658E-07  (-0.9512378E-07)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964413 magnetization      -0.0058781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.60042924
  Ewald energy   TEWEN  =     -8033.76810823
  -Hartree energ DENC   =    -61747.24120318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41591518
  PAW double counting   =     84696.90540653   -92130.40555258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.91739904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13367048 eV

  energy without entropy =    -1006.13367048  energy(sigma->0) =    -1006.13367048


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


  average scaling for gradient   0.6173


 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 -85.8377       2 -52.8668       3 -52.1158       4 -52.5722       5 -53.3217
       6 -52.1999       7 -52.2343       8 -53.2968       9 -53.0516      10-104.4525
      11-105.3903      12-105.2468      13-105.1643      14-104.7494      15-104.7075
      16-104.5040      17-105.1670      18-105.4901      19-105.7968      20-104.7789
      21-106.0748      22-105.0652      23-104.5148      24 -85.6919      25 -85.5269
      26 -85.1340      27 -84.9950      28 -85.4700      29 -85.7221      30 -85.6138
      31 -84.2546      32 -85.1608      33 -84.9479      34 -84.4131      35 -84.7349
      36 -85.3440      37 -85.1699      38-124.7243      39-125.8031      40-124.1130
      41-125.3562      42-124.3476      43-124.3330      44-125.3198      45-125.4759
      46-125.4409      47-124.0775      48-125.6216      49-125.0866      50-125.8184
      51-125.6282      52-125.3092      53-124.5749      54-124.8819      55-125.8092
      56-122.4305      57-125.8121      58-124.6176      59-126.8049      60-123.6866
      61-123.7023      62-126.7740      63-123.8310      64-125.1275      65-122.4007
      66-123.8309      67-124.6666      68-122.6134      69-126.6489      70-125.9187
      71-125.9101      72-125.2373      73-125.5892      74-124.5320      75-124.0071
      76-125.0478      77-126.3068      78-125.1239      79-125.1259      80-125.5346
      81-124.9360      82-125.1158      83-125.1557      84-123.5509      85-125.8009
      86-123.5975      87-126.0262      88-123.7952      89-124.5025      90-125.5739
      91-126.2263      92-124.5490      93-124.8558      94-125.5332      95-125.5677
      96-125.0805      97-125.5424      98-125.3247      99-125.3930     100-124.5811
     101-124.9951     102-125.0570     103-125.2416     104-124.9158     105-125.6487
     106-125.2360     107-125.1724     108-124.7712     109-125.2327
 
 
 
 E-fermi :   1.6128     XC(G=0):  -6.8912     alpha+bet : -6.3255

 Fermi energy:         1.6127545614

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2683      1.00000
      2    -139.2425      1.00000
      3    -138.9983      1.00000
      4    -138.8022      1.00000
      5    -138.5124      1.00000
      6    -138.1685      1.00000
      7    -138.1332      1.00000
      8    -138.0505      1.00000
      9    -113.1522      1.00000
     10    -106.8977      1.00000
     11    -106.6213      1.00000
     12    -106.3161      1.00000
     13    -106.2112      1.00000
     14    -106.0714      1.00000
     15    -105.9889      1.00000
     16    -105.9863      1.00000
     17    -105.8906      1.00000
     18    -105.6027      1.00000
     19    -105.5730      1.00000
     20    -105.5310      1.00000
     21    -105.3389      1.00000
     22    -105.3278      1.00000
     23    -105.2765      1.00000
     24     -93.5149      1.00000
     25     -93.4950      1.00000
     26     -93.4941      1.00000
     27     -93.4616      1.00000
     28     -93.4436      1.00000
     29     -93.4173      1.00000
     30     -93.2409      1.00000
     31     -93.2239      1.00000
     32     -93.1780      1.00000
     33     -93.0519      1.00000
     34     -93.0263      1.00000
     35     -92.9711      1.00000
     36     -92.7741      1.00000
     37     -92.7297      1.00000
     38     -92.6768      1.00000
     39     -92.4387      1.00000
     40     -92.4034      1.00000
     41     -92.3738      1.00000
     42     -92.3559      1.00000
     43     -92.3300      1.00000
     44     -92.3203      1.00000
     45     -92.2842      1.00000
     46     -92.2620      1.00000
     47     -92.2107      1.00000
     48     -69.0931      1.00000
     49     -69.0692      1.00000
     50     -69.0494      1.00000
     51     -66.6389      1.00000
     52     -66.6268      1.00000
     53     -66.6165      1.00000
     54     -66.3671      1.00000
     55     -66.3483      1.00000
     56     -66.3349      1.00000
     57     -66.0755      1.00000
     58     -66.0497      1.00000
     59     -66.0076      1.00000
     60     -65.9727      1.00000
     61     -65.9362      1.00000
     62     -65.9149      1.00000
     63     -65.8426      1.00000
     64     -65.7898      1.00000
     65     -65.7667      1.00000
     66     -65.7490      1.00000
     67     -65.7467      1.00000
     68     -65.7254      1.00000
     69     -65.7189      1.00000
     70     -65.6814      1.00000
     71     -65.6791      1.00000
     72     -65.6461      1.00000
     73     -65.6247      1.00000
     74     -65.5849      1.00000
     75     -65.3883      1.00000
     76     -65.3412      1.00000
     77     -65.3359      1.00000
     78     -65.3144      1.00000
     79     -65.3089      1.00000
     80     -65.2724      1.00000
     81     -65.2676      1.00000
     82     -65.2467      1.00000
     83     -65.1942      1.00000
     84     -65.1208      1.00000
     85     -65.1123      1.00000
     86     -65.0805      1.00000
     87     -65.0578      1.00000
     88     -65.0347      1.00000
     89     -65.0255      1.00000
     90     -64.9979      1.00000
     91     -64.9932      1.00000
     92     -64.9506      1.00000
     93     -25.4796      1.00000
     94     -25.4230      1.00000
     95     -25.3380      1.00000
     96     -24.6415      1.00000
     97     -24.6060      1.00000
     98     -24.5713      1.00000
     99     -24.4068      1.00000
    100     -24.3649      1.00000
    101     -24.3242      1.00000
    102     -24.2788      1.00000
    103     -24.1382      1.00000
    104     -24.1328      1.00000
    105     -23.7681      1.00000
    106     -23.6027      1.00000
    107     -23.2674      1.00000
    108     -22.9771      1.00000
    109     -22.8777      1.00000
    110     -22.8534      1.00000
    111     -22.7194      1.00000
    112     -22.6904      1.00000
    113     -22.6572      1.00000
    114     -22.5757      1.00000
    115     -22.4749      1.00000
    116     -22.4691      1.00000
    117     -22.3733      1.00000
    118     -22.3281      1.00000
    119     -22.3193      1.00000
    120     -22.2828      1.00000
    121     -22.2328      1.00000
    122     -22.2084      1.00000
    123     -22.1610      1.00000
    124     -22.1390      1.00000
    125     -22.0778      1.00000
    126     -22.0563      1.00000
    127     -22.0392      1.00000
    128     -22.0230      1.00000
    129     -21.9092      1.00000
    130     -21.8956      1.00000
    131     -21.8825      1.00000
    132     -21.8537      1.00000
    133     -21.8463      1.00000
    134     -21.8102      1.00000
    135     -21.7981      1.00000
    136     -21.7949      1.00000
    137     -21.7202      1.00000
    138     -21.6818      1.00000
    139     -21.6364      1.00000
    140     -21.5639      1.00000
    141     -21.5388      1.00000
    142     -21.4694      1.00000
    143     -21.4463      1.00000
    144     -21.3448      1.00000
    145     -21.3176      1.00000
    146     -21.2513      1.00000
    147     -21.1809      1.00000
    148     -21.1251      1.00000
    149     -21.0630      1.00000
    150     -20.7990      1.00000
    151     -20.7235      1.00000
    152     -20.5764      1.00000
    153     -20.5435      1.00000
    154     -20.5385      1.00000
    155     -20.4674      1.00000
    156     -20.2863      1.00000
    157     -20.2202      1.00000
    158     -20.1632      1.00000
    159     -20.0881      1.00000
    160     -19.9308      1.00000
    161     -19.8684      1.00000
    162     -18.6892      1.00000
    163     -18.5103      1.00000
    164     -18.4646      1.00000
    165     -13.8989      1.00000
    166     -13.6799      1.00000
    167     -13.4082      1.00000
    168     -12.6709      1.00000
    169     -12.5138      1.00000
    170     -12.3976      1.00000
    171     -12.2695      1.00000
    172     -11.7262      1.00000
    173     -11.6545      1.00000
    174     -11.5734      1.00000
    175     -11.4542      1.00000
    176     -11.3392      1.00000
    177     -11.1589      1.00000
    178     -10.9337      1.00000
    179     -10.7703      1.00000
    180     -10.6065      1.00000
    181     -10.4893      1.00000
    182     -10.3996      1.00000
    183     -10.2642      1.00000
    184     -10.1069      1.00000
    185     -10.0622      1.00000
    186     -10.0368      1.00000
    187      -9.9727      1.00000
    188      -9.9095      1.00000
    189      -9.7965      1.00000
    190      -9.7842      1.00000
    191      -9.7541      1.00000
    192      -9.6528      1.00000
    193      -9.6033      1.00000
    194      -9.5185      1.00000
    195      -9.4431      1.00000
    196      -9.3904      1.00000
    197      -9.2910      1.00000
    198      -9.2215      1.00000
    199      -9.1780      1.00000
    200      -9.1175      1.00000
    201      -9.0862      1.00000
    202      -9.0151      1.00000
    203      -8.9709      1.00000
    204      -8.9464      1.00000
    205      -8.8650      1.00000
    206      -8.8239      1.00000
    207      -8.7183      1.00000
    208      -8.6706      1.00000
    209      -8.6433      1.00000
    210      -8.6162      1.00000
    211      -8.5876      1.00000
    212      -8.5593      1.00000
    213      -8.5106      1.00000
    214      -8.4679      1.00000
    215      -8.4091      1.00000
    216      -8.3067      1.00000
    217      -8.2134      1.00000
    218      -8.1158      1.00000
    219      -7.9402      1.00000
    220      -7.7525      1.00000
    221      -7.7349      1.00000
    222      -7.6672      1.00000
    223      -7.5794      1.00000
    224      -7.4575      1.00000
    225      -7.3663      1.00000
    226      -7.2942      1.00000
    227      -7.2580      1.00000
    228      -7.2098      1.00000
    229      -7.1168      1.00000
    230      -6.9846      1.00000
    231      -6.9520      1.00000
    232      -6.9067      1.00000
    233      -6.8627      1.00000
    234      -6.7604      1.00000
    235      -6.7475      1.00000
    236      -6.6932      1.00000
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    240      -6.5474      1.00000
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    250      -6.2782      1.00000
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    255      -6.1583      1.00000
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    259      -5.9823      1.00000
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    263      -5.8319      1.00000
    264      -5.7386      1.00000
    265      -5.7122      1.00000
    266      -5.7005      1.00000
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    280      -5.1804      1.00000
    281      -5.1362      1.00000
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    283      -5.1103      1.00000
    284      -5.0697      1.00000
    285      -5.0542      1.00000
    286      -5.0353      1.00000
    287      -5.0038      1.00000
    288      -4.9744      1.00000
    289      -4.9375      1.00000
    290      -4.9130      1.00000
    291      -4.8957      1.00000
    292      -4.8517      1.00000
    293      -4.8459      1.00000
    294      -4.8064      1.00000
    295      -4.7844      1.00000
    296      -4.7479      1.00000
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    300      -4.6659      1.00000
    301      -4.5903      1.00000
    302      -4.5814      1.00000
    303      -4.5763      1.00000
    304      -4.5396      1.00000
    305      -4.5127      1.00000
    306      -4.5080      1.00000
    307      -4.4694      1.00000
    308      -4.4633      1.00000
    309      -4.4453      1.00000
    310      -4.3961      1.00000
    311      -4.3691      1.00000
    312      -4.3639      1.00000
    313      -4.3469      1.00000
    314      -4.3274      1.00000
    315      -4.3192      1.00000
    316      -4.2685      1.00000
    317      -4.2300      1.00000
    318      -4.2163      1.00000
    319      -4.1436      1.00000
    320      -4.1222      1.00000
    321      -4.1169      1.00000
    322      -4.0892      1.00000
    323      -4.0545      1.00000
    324      -4.0501      1.00000
    325      -4.0326      1.00000
    326      -4.0117      1.00000
    327      -3.9950      1.00000
    328      -3.9742      1.00000
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    333      -3.8768      1.00000
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    335      -3.8196      1.00000
    336      -3.8052      1.00000
    337      -3.7696      1.00000
    338      -3.7591      1.00000
    339      -3.7204      1.00000
    340      -3.6837      1.00000
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    342      -3.6282      1.00000
    343      -3.5950      1.00000
    344      -3.5891      1.00000
    345      -3.5522      1.00000
    346      -3.5377      1.00000
    347      -3.4884      1.00000
    348      -3.4720      1.00000
    349      -3.4360      1.00000
    350      -3.4285      1.00000
    351      -3.3986      1.00000
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    357      -3.2073      1.00000
    358      -3.1643      1.00000
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    360      -3.1100      1.00000
    361      -3.0920      1.00000
    362      -3.0727      1.00000
    363      -3.0328      1.00000
    364      -2.9906      1.00000
    365      -2.9588      1.00000
    366      -2.9231      1.00000
    367      -2.8901      1.00000
    368      -2.8804      1.00000
    369      -2.8366      1.00000
    370      -2.7986      1.00000
    371      -2.7304      1.00000
    372      -2.6891      1.00000
    373      -2.6061      1.00000
    374      -2.5107      1.00000
    375      -2.4028      1.00000
    376      -2.1923      1.00000
    377      -2.1644      1.00000
    378      -2.1454      1.00000
    379      -1.9946      1.00000
    380      -1.9531      1.00000
    381       0.1688      1.00000
    382       0.2170      1.00000
    383       0.2235      1.00000
    384       0.2453      1.00000
    385       0.2619      1.00000
    386       1.1063      1.00000
    387       3.6274      0.00000
    388       4.3593      0.00000
    389       4.4514      0.00000
    390       4.6683      0.00000
    391       4.7518      0.00000
    392       5.0436      0.00000
    393       5.0645      0.00000
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    411       6.4927      0.00000
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    415       6.6981      0.00000
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    417       6.7935      0.00000
    418       6.8041      0.00000
    419       6.8310      0.00000
    420       6.8678      0.00000
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    450       7.7140      0.00000
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    520       9.8723      0.00000
 Fermi energy:         1.6127545614

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2683      1.00000
      2    -139.2425      1.00000
      3    -138.9984      1.00000
      4    -138.8020      1.00000
      5    -138.5123      1.00000
      6    -138.1685      1.00000
      7    -138.1334      1.00000
      8    -138.0506      1.00000
      9    -113.1242      1.00000
     10    -106.8977      1.00000
     11    -106.6213      1.00000
     12    -106.3161      1.00000
     13    -106.2112      1.00000
     14    -106.0713      1.00000
     15    -105.9889      1.00000
     16    -105.9863      1.00000
     17    -105.8906      1.00000
     18    -105.6026      1.00000
     19    -105.5731      1.00000
     20    -105.5310      1.00000
     21    -105.3389      1.00000
     22    -105.3278      1.00000
     23    -105.2765      1.00000
     24     -93.5149      1.00000
     25     -93.4950      1.00000
     26     -93.4941      1.00000
     27     -93.4617      1.00000
     28     -93.4436      1.00000
     29     -93.4173      1.00000
     30     -93.2407      1.00000
     31     -93.2238      1.00000
     32     -93.1779      1.00000
     33     -93.0517      1.00000
     34     -93.0263      1.00000
     35     -92.9708      1.00000
     36     -92.7741      1.00000
     37     -92.7298      1.00000
     38     -92.6768      1.00000
     39     -92.4387      1.00000
     40     -92.4033      1.00000
     41     -92.3737      1.00000
     42     -92.3557      1.00000
     43     -92.3298      1.00000
     44     -92.3203      1.00000
     45     -92.2842      1.00000
     46     -92.2620      1.00000
     47     -92.2107      1.00000
     48     -69.0648      1.00000
     49     -69.0155      1.00000
     50     -68.9981      1.00000
     51     -66.6389      1.00000
     52     -66.6268      1.00000
     53     -66.6165      1.00000
     54     -66.3671      1.00000
     55     -66.3482      1.00000
     56     -66.3349      1.00000
     57     -66.0753      1.00000
     58     -66.0496      1.00000
     59     -66.0075      1.00000
     60     -65.9727      1.00000
     61     -65.9362      1.00000
     62     -65.9149      1.00000
     63     -65.8424      1.00000
     64     -65.7897      1.00000
     65     -65.7667      1.00000
     66     -65.7490      1.00000
     67     -65.7467      1.00000
     68     -65.7253      1.00000
     69     -65.7189      1.00000
     70     -65.6814      1.00000
     71     -65.6790      1.00000
     72     -65.6461      1.00000
     73     -65.6247      1.00000
     74     -65.5849      1.00000
     75     -65.3882      1.00000
     76     -65.3413      1.00000
     77     -65.3358      1.00000
     78     -65.3145      1.00000
     79     -65.3089      1.00000
     80     -65.2724      1.00000
     81     -65.2676      1.00000
     82     -65.2468      1.00000
     83     -65.1942      1.00000
     84     -65.1208      1.00000
     85     -65.1123      1.00000
     86     -65.0805      1.00000
     87     -65.0578      1.00000
     88     -65.0347      1.00000
     89     -65.0255      1.00000
     90     -64.9979      1.00000
     91     -64.9932      1.00000
     92     -64.9506      1.00000
     93     -25.4796      1.00000
     94     -25.4155      1.00000
     95     -25.3378      1.00000
     96     -24.6414      1.00000
     97     -24.6057      1.00000
     98     -24.5711      1.00000
     99     -24.4066      1.00000
    100     -24.3646      1.00000
    101     -24.3240      1.00000
    102     -24.2679      1.00000
    103     -24.1376      1.00000
    104     -24.1280      1.00000
    105     -23.7681      1.00000
    106     -23.6026      1.00000
    107     -23.2673      1.00000
    108     -22.9741      1.00000
    109     -22.8774      1.00000
    110     -22.8529      1.00000
    111     -22.7122      1.00000
    112     -22.6887      1.00000
    113     -22.6365      1.00000
    114     -22.5742      1.00000
    115     -22.4743      1.00000
    116     -22.4689      1.00000
    117     -22.3725      1.00000
    118     -22.3221      1.00000
    119     -22.3072      1.00000
    120     -22.2728      1.00000
    121     -22.2291      1.00000
    122     -22.2064      1.00000
    123     -22.1607      1.00000
    124     -22.1388      1.00000
    125     -22.0746      1.00000
    126     -22.0561      1.00000
    127     -22.0344      1.00000
    128     -22.0171      1.00000
    129     -21.9089      1.00000
    130     -21.8952      1.00000
    131     -21.8825      1.00000
    132     -21.8531      1.00000
    133     -21.8460      1.00000
    134     -21.8091      1.00000
    135     -21.7969      1.00000
    136     -21.7936      1.00000
    137     -21.7201      1.00000
    138     -21.6816      1.00000
    139     -21.6364      1.00000
    140     -21.5631      1.00000
    141     -21.5301      1.00000
    142     -21.4642      1.00000
    143     -21.4457      1.00000
    144     -21.3447      1.00000
    145     -21.3175      1.00000
    146     -21.2506      1.00000
    147     -21.1804      1.00000
    148     -21.1248      1.00000
    149     -21.0628      1.00000
    150     -20.7988      1.00000
    151     -20.7234      1.00000
    152     -20.5753      1.00000
    153     -20.5410      1.00000
    154     -20.5352      1.00000
    155     -20.4669      1.00000
    156     -20.2853      1.00000
    157     -20.2192      1.00000
    158     -20.1632      1.00000
    159     -20.0858      1.00000
    160     -19.9308      1.00000
    161     -19.8683      1.00000
    162     -18.6699      1.00000
    163     -18.5103      1.00000
    164     -18.4646      1.00000
    165     -13.8987      1.00000
    166     -13.6756      1.00000
    167     -13.4079      1.00000
    168     -12.6703      1.00000
    169     -12.5133      1.00000
    170     -12.3970      1.00000
    171     -12.2689      1.00000
    172     -11.7257      1.00000
    173     -11.6509      1.00000
    174     -11.5703      1.00000
    175     -11.4521      1.00000
    176     -11.3368      1.00000
    177     -11.1586      1.00000
    178     -10.9323      1.00000
    179     -10.7700      1.00000
    180     -10.6056      1.00000
    181     -10.4866      1.00000
    182     -10.3983      1.00000
    183     -10.2566      1.00000
    184     -10.1056      1.00000
    185     -10.0609      1.00000
    186     -10.0355      1.00000
    187      -9.9651      1.00000
    188      -9.9042      1.00000
    189      -9.7943      1.00000
    190      -9.7788      1.00000
    191      -9.7489      1.00000
    192      -9.6512      1.00000
    193      -9.6010      1.00000
    194      -9.5169      1.00000
    195      -9.4422      1.00000
    196      -9.3900      1.00000
    197      -9.2901      1.00000
    198      -9.2188      1.00000
    199      -9.1764      1.00000
    200      -9.1159      1.00000
    201      -9.0850      1.00000
    202      -9.0128      1.00000
    203      -8.9679      1.00000
    204      -8.9451      1.00000
    205      -8.8595      1.00000
    206      -8.8227      1.00000
    207      -8.7171      1.00000
    208      -8.6698      1.00000
    209      -8.6419      1.00000
    210      -8.6153      1.00000
    211      -8.5862      1.00000
    212      -8.5570      1.00000
    213      -8.5098      1.00000
    214      -8.4672      1.00000
    215      -8.4071      1.00000
    216      -8.3058      1.00000
    217      -8.2128      1.00000
    218      -8.1141      1.00000
    219      -7.9401      1.00000
    220      -7.7517      1.00000
    221      -7.7341      1.00000
    222      -7.6657      1.00000
    223      -7.5779      1.00000
    224      -7.4552      1.00000
    225      -7.3655      1.00000
    226      -7.2922      1.00000
    227      -7.2518      1.00000
    228      -7.1974      1.00000
    229      -7.1144      1.00000
    230      -6.9762      1.00000
    231      -6.9490      1.00000
    232      -6.9055      1.00000
    233      -6.8613      1.00000
    234      -6.7580      1.00000
    235      -6.7433      1.00000
    236      -6.6842      1.00000
    237      -6.6191      1.00000
    238      -6.5575      1.00000
    239      -6.5513      1.00000
    240      -6.5423      1.00000
    241      -6.5214      1.00000
    242      -6.4880      1.00000
    243      -6.4556      1.00000
    244      -6.4159      1.00000
    245      -6.3887      1.00000
    246      -6.3748      1.00000
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    250      -6.2763      1.00000
    251      -6.2726      1.00000
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    253      -6.2193      1.00000
    254      -6.1812      1.00000
    255      -6.1576      1.00000
    256      -6.1088      1.00000
    257      -6.0791      1.00000
    258      -6.0285      1.00000
    259      -5.9808      1.00000
    260      -5.9687      1.00000
    261      -5.9209      1.00000
    262      -5.8885      1.00000
    263      -5.8276      1.00000
    264      -5.7377      1.00000
    265      -5.7106      1.00000
    266      -5.6993      1.00000
    267      -5.6735      1.00000
    268      -5.6610      1.00000
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    270      -5.5475      1.00000
    271      -5.5066      1.00000
    272      -5.4676      1.00000
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    274      -5.3936      1.00000
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    276      -5.2854      1.00000
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    280      -5.1762      1.00000
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    290      -4.9112      1.00000
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    300      -4.6524      1.00000
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    434       7.3150      0.00000
    435       7.3231      0.00000
    436       7.3440      0.00000
    437       7.3759      0.00000
    438       7.3957      0.00000
    439       7.4360      0.00000
    440       7.4559      0.00000
    441       7.4895      0.00000
    442       7.5375      0.00000
    443       7.5541      0.00000
    444       7.5795      0.00000
    445       7.6168      0.00000
    446       7.6514      0.00000
    447       7.6598      0.00000
    448       7.6915      0.00000
    449       7.7023      0.00000
    450       7.7205      0.00000
    451       7.7544      0.00000
    452       7.8001      0.00000
    453       7.8259      0.00000
    454       7.8436      0.00000
    455       7.8895      0.00000
    456       7.9002      0.00000
    457       7.9434      0.00000
    458       7.9667      0.00000
    459       7.9814      0.00000
    460       7.9896      0.00000
    461       8.0581      0.00000
    462       8.0623      0.00000
    463       8.0925      0.00000
    464       8.1092      0.00000
    465       8.1227      0.00000
    466       8.1613      0.00000
    467       8.2191      0.00000
    468       8.2391      0.00000
    469       8.2741      0.00000
    470       8.3245      0.00000
    471       8.3412      0.00000
    472       8.3689      0.00000
    473       8.3740      0.00000
    474       8.4228      0.00000
    475       8.4396      0.00000
    476       8.4770      0.00000
    477       8.5039      0.00000
    478       8.5311      0.00000
    479       8.5725      0.00000
    480       8.5888      0.00000
    481       8.6391      0.00000
    482       8.6686      0.00000
    483       8.7007      0.00000
    484       8.7264      0.00000
    485       8.7444      0.00000
    486       8.7813      0.00000
    487       8.8005      0.00000
    488       8.8261      0.00000
    489       8.8419      0.00000
    490       8.9464      0.00000
    491       8.9628      0.00000
    492       8.9989      0.00000
    493       9.0220      0.00000
    494       9.0424      0.00000
    495       9.0841      0.00000
    496       9.0995      0.00000
    497       9.1164      0.00000
    498       9.1515      0.00000
    499       9.1725      0.00000
    500       9.2085      0.00000
    501       9.2378      0.00000
    502       9.2656      0.00000
    503       9.3168      0.00000
    504       9.3182      0.00000
    505       9.3600      0.00000
    506       9.3973      0.00000
    507       9.4309      0.00000
    508       9.4648      0.00000
    509       9.4891      0.00000
    510       9.5134      0.00000
    511       9.5573      0.00000
    512       9.5727      0.00000
    513       9.6409      0.00000
    514       9.6862      0.00000
    515       9.6986      0.00000
    516       9.7326      0.00000
    517       9.7692      0.00000
    518       9.7935      0.00000
    519       9.8523      0.00000
    520       9.8777      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
-80.008  15.889 -16.210  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.001  -0.013   0.002   0.000  -0.012
-16.210  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.708   0.018   0.008 -63.400   0.015
  0.048  -0.013   0.017   0.018 -72.652  -0.007   0.015 -63.353
 -0.017   0.002  -0.003   0.008  -0.007 -72.701   0.007  -0.006
 -0.010   0.000  -0.002 -63.400   0.015   0.007 -55.338   0.013
  0.043  -0.012   0.007   0.015 -63.353  -0.006   0.013 -55.299
 -0.015   0.001  -0.004   0.007  -0.006 -63.395   0.006  -0.005
  0.001   0.004  -0.015   8.925   0.010   0.003   5.305   0.008
  0.054   0.010  -0.042   0.010   8.956  -0.005   0.008   5.322
 -0.005   0.003  -0.012   0.003  -0.005   8.930   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.009  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.007   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.007  -0.000  -0.012   0.006  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.005   0.006   0.000
 -0.014   0.006  -0.014  -0.034  -0.001  -0.000  -0.033  -0.001
 -0.012   0.015  -0.065  -0.007  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.004   0.001   0.001  -0.006  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.001  -0.001   0.002
  0.009  -0.008   0.007   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.023   0.002  -0.004
  0.004   0.001   0.000   0.003   0.001  -0.003   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.002
  0.001   0.000  -0.003  -0.000   0.002   0.005  -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  -0.000  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.004  -0.001  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.006   0.007  -0.002  -0.017   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.871 -16.227  -0.013   0.035  -0.016  -0.012   0.030
 15.871   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.657   0.004   0.006 -63.367   0.006
  0.035  -0.005  -0.021   0.004 -72.678  -0.002   0.006 -63.369
 -0.016   0.001  -0.002   0.006  -0.002 -72.654   0.005  -0.003
 -0.012   0.001  -0.005 -63.367   0.006   0.005 -55.312   0.007
  0.030  -0.003  -0.013   0.006 -63.369  -0.003   0.007 -55.303
 -0.014   0.001  -0.002   0.005  -0.003 -63.364   0.005  -0.004
 -0.004   0.002  -0.006   8.949  -0.025   0.004   5.344  -0.027
  0.009  -0.008   0.035  -0.025   8.791   0.010  -0.027   5.172
 -0.003   0.005  -0.010   0.004   0.010   8.953   0.004   0.011
  0.007  -0.002   0.001  -0.012  -0.002  -0.006  -0.011  -0.002
  0.006   0.013  -0.017   0.049  -0.015  -0.002   0.046  -0.013
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.010   0.049  -0.002  -0.009
  0.001  -0.001   0.001   0.005  -0.000  -0.012   0.005  -0.000
 -0.007   0.001   0.002   0.007   0.000   0.004   0.005   0.000
  0.015  -0.006  -0.024  -0.028   0.008   0.000  -0.024   0.006
  0.078  -0.022  -0.095  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010   0.000   0.007  -0.029   0.000   0.006
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.004   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.142  -0.060   0.032   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.001
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.002  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.001   0.002  -0.026  -0.036   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.001  -0.087
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.002   0.004   0.012   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.100  -0.001  -0.032  -0.143  -0.029   0.034   0.153   0.031  -0.001  -0.005  -0.001   0.002  -0.063  -0.222   0.026
  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  -0.032   0.000   2.015   0.048   0.001  -0.035  -0.051  -0.001   0.002   0.001   0.000  -0.025   0.076  -0.031  -0.018
  0.001  -0.143   0.002   0.048   2.450  -0.016  -0.051  -0.499   0.017   0.001   0.013  -0.000  -0.007  -0.071  -0.121  -0.008
  0.000  -0.029  -0.000   0.001  -0.016   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.014  -0.017   0.029   0.057
 -0.000   0.034  -0.000  -0.035  -0.051  -0.001   0.062   0.054   0.002  -0.002  -0.001  -0.000   0.028  -0.084   0.034   0.020
 -0.001   0.153  -0.002  -0.051  -0.499   0.017   0.054   0.557  -0.018  -0.001  -0.014   0.000   0.007   0.078   0.131   0.009
 -0.000   0.031   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.060  -0.000   0.000  -0.002   0.015   0.018  -0.032  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.007  -0.014   0.028   0.007   0.015  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.063   0.000   0.076  -0.071  -0.017  -0.084   0.078   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.016   0.005
 -0.000  -0.222   0.000  -0.031  -0.121   0.029   0.034   0.131  -0.032  -0.001  -0.003   0.001   0.000  -0.016   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.057   0.020   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.005  -0.000   0.002  -0.004  -0.024  -0.002   0.005   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.008   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.005  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.000   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.345  -0.000   0.040   0.376   0.000  -0.001  -0.010  -0.000  -0.003   0.069   0.221  -0.031
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.048  -0.015   0.000
 -0.000  -0.345   0.001   0.016   0.136   0.003  -0.019  -0.159  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.000  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
 -0.000   0.040  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.016  -0.000
  0.000   0.376  -0.001  -0.019  -0.159  -0.002   0.023   0.185   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.129  -0.006
 -0.000   0.000   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.069  -0.000  -0.048  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.221  -0.002  -0.015  -0.119  -0.005   0.016   0.129   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.044  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -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   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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      0.2485: real time      0.2491
    STRESS:  cpu time      2.6789: real time      2.6852
    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  1029.60043  1029.60043  1029.60043
  Ewald    -324.61494 -1046.07743 -6663.42292   487.82856  -270.25430  -433.49472
  Hartree 22613.10645 21964.56734 17169.57405   426.66404  -253.72485  -390.74658
  E(xc)   -4579.37711 -4579.84478 -4579.72884     0.51332     0.04617     0.26082
  Local  -37722.45276-36339.34482-25913.20309  -925.65979   524.13266   824.08516
  n-local   431.63012   435.07677   419.18754    -3.65239    -1.41486    -3.99661
  augment  3758.01747  3755.90229  3753.22932     2.35541    -0.16383     0.49892
  Kinetic 14794.58427 14780.52971 14784.66532    12.05458     1.40536     3.46323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49393     0.40950    -0.09818     0.10373     0.02635     0.07022
  in kB       0.35595     0.29511    -0.07075     0.07475     0.01899     0.05060
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.23
      direct lattice vectors                 reciprocal lattice vectors
    13.883135601  0.030613636  0.082555399     0.071942353  0.041431912 -0.000651995
    -6.916533129 12.009797726 -0.004282536    -0.000181553  0.083160682 -0.000306764
     0.092287495  0.049328349 13.317805640    -0.000446020 -0.000230090  0.075091388

  length of vectors
    13.883414807 13.859065274 13.318216748     0.083022470  0.083161446  0.075093065


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.666E+03 0.459E+03 -.975E+03   -.666E+03 -.458E+03 0.984E+03   -.162E+00 -.858E+00 -.827E+01
   0.104E+03 -.221E+03 -.255E+03   -.939E+02 0.221E+03 0.255E+03   -.990E+01 -.738E+00 0.772E+00
   -.124E+03 -.236E+03 -.265E+03   0.129E+03 0.243E+03 0.267E+03   -.456E+01 -.791E+01 -.166E+01
   -.248E+03 0.124E+03 -.236E+03   0.242E+03 -.133E+03 0.239E+03   0.642E+01 0.895E+01 -.286E+01
   -.297E+03 -.287E+02 -.303E+03   0.286E+03 0.288E+02 0.300E+03   0.109E+02 -.185E+00 0.321E+01
   0.295E+03 -.587E+02 0.284E+03   -.304E+03 0.591E+02 -.287E+03   0.900E+01 -.379E+00 0.247E+01
   0.164E+03 -.331E+02 0.265E+03   -.173E+03 0.336E+02 -.266E+03   0.890E+01 -.450E+00 0.101E+01
   0.188E+03 0.277E+03 0.315E+03   -.182E+03 -.267E+03 -.311E+03   -.603E+01 -.963E+01 -.421E+01
   0.727E+02 0.168E+03 0.244E+03   -.686E+02 -.159E+03 -.243E+03   -.413E+01 -.990E+01 -.812E+00
   -.148E+03 -.222E+03 -.190E+03   0.142E+03 0.231E+03 0.191E+03   0.602E+01 -.841E+01 -.148E+01
   0.292E+03 0.105E+03 -.216E+03   -.288E+03 -.106E+03 0.218E+03   -.375E+01 0.457E+00 -.240E+01
   -.114E+03 -.259E+03 0.217E+03   0.118E+03 0.255E+03 -.222E+03   -.439E+01 0.370E+01 0.461E+01
   0.287E+03 -.651E+02 -.217E+03   -.286E+03 0.591E+02 0.219E+03   -.107E+01 0.597E+01 -.245E+01
   -.142E+02 -.334E+03 0.263E+03   0.317E+01 0.336E+03 -.267E+03   0.110E+02 -.129E+01 0.383E+01
   -.145E+03 -.259E+03 0.228E+03   0.155E+03 0.255E+03 -.234E+03   -.947E+01 0.405E+01 0.631E+01
   0.181E+03 -.972E+02 0.261E+03   -.192E+03 0.102E+03 -.266E+03   0.103E+02 -.440E+01 0.482E+01
   0.170E+03 -.144E+02 0.269E+03   -.170E+03 0.189E+02 -.271E+03   0.997E-02 -.455E+01 0.201E+01
   0.275E+02 -.570E+02 -.203E+03   -.308E+02 0.521E+02 0.207E+03   0.327E+01 0.493E+01 -.491E+01
   -.109E+03 0.179E+03 -.187E+03   0.108E+03 -.175E+03 0.187E+03   0.882E+00 -.376E+01 0.528E+00
   0.638E+02 -.346E+03 -.718E+01   -.621E+02 0.358E+03 0.123E+02   -.165E+01 -.114E+02 -.513E+01
   0.830E+02 0.198E+03 0.175E+03   -.819E+02 -.198E+03 -.176E+03   -.110E+01 0.421E+00 0.729E+00
   -.234E+03 0.455E+02 0.118E+03   0.233E+03 -.411E+02 -.119E+03   0.115E+01 -.444E+01 0.110E+01
   0.339E+01 -.197E+03 -.239E+03   -.244E+01 0.208E+03 0.245E+03   -.948E+00 -.108E+02 -.540E+01
   0.806E+01 0.133E+03 0.999E+02   -.920E+01 -.126E+03 -.963E+02   0.120E+01 -.650E+01 -.373E+01
   -.109E+03 0.754E+01 -.932E+02   0.107E+03 -.401E+01 0.904E+02   0.222E+01 -.368E+01 0.296E+01
   -.115E+02 -.852E+02 0.711E+02   0.101E+02 0.866E+02 -.695E+02   0.149E+01 -.150E+01 -.168E+01
   0.154E+02 0.111E+03 0.853E+02   -.186E+02 -.110E+03 -.840E+02   0.336E+01 -.138E+01 -.131E+01
   -.114E+03 0.895E+02 0.132E+03   0.117E+03 -.840E+02 -.130E+03   -.251E+01 -.580E+01 -.286E+01
   -.144E+03 0.841E+02 -.101E+02   0.140E+03 -.829E+02 0.644E+01   0.443E+01 -.126E+01 0.385E+01
   -.113E+03 0.495E+02 -.949E+02   0.107E+03 -.455E+02 0.910E+02   0.559E+01 -.415E+01 0.428E+01
   0.901E+02 -.133E+02 0.987E+02   -.899E+02 0.129E+02 -.982E+02   -.198E+00 0.457E+00 -.580E+00
   -.141E+03 -.342E+02 0.752E+02   0.141E+03 0.309E+02 -.731E+02   0.540E-01 0.344E+01 -.220E+01
   0.130E+03 0.110E+03 -.873E+02   -.130E+03 -.112E+03 0.851E+02   0.521E+00 0.221E+01 0.227E+01
   0.378E+02 -.622E+02 -.101E+03   -.385E+02 0.630E+02 0.101E+03   0.761E+00 -.886E+00 -.247E-01
   -.350E+01 0.241E+02 -.105E+03   0.718E+01 -.233E+02 0.104E+03   -.384E+01 -.861E+00 0.111E+01
   -.138E+03 -.529E+02 0.911E+02   0.138E+03 0.473E+02 -.884E+02   0.242E-02 0.590E+01 -.276E+01
   0.927E+02 0.125E+03 -.687E+02   -.898E+02 -.127E+03 0.670E+02   -.298E+01 0.185E+01 0.186E+01
   -.140E+03 0.874E+02 -.329E+03   0.156E+03 -.703E+02 0.355E+03   -.161E+02 -.171E+02 -.269E+02
   0.564E+02 0.210E+03 -.354E+03   -.484E+02 -.205E+03 0.385E+03   -.808E+01 -.476E+01 -.310E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.151E+02 -.926E+01
   -.117E+03 0.169E+02 0.320E+03   0.115E+03 0.105E+02 -.344E+03   0.204E+01 -.275E+02 0.242E+02
   0.202E+03 -.203E+03 0.347E+03   -.211E+03 0.222E+03 -.361E+03   0.937E+01 -.191E+02 0.143E+02
   0.952E+02 -.271E+03 -.308E+03   -.108E+03 0.288E+03 0.320E+03   0.126E+02 -.166E+02 -.115E+02
   -.243E+03 -.538E+02 0.339E+03   0.238E+03 0.807E+02 -.361E+03   0.432E+01 -.270E+02 0.219E+02
   -.121E+03 -.192E+03 -.241E+03   0.974E+02 0.207E+03 0.257E+03   0.238E+02 -.160E+02 -.158E+02
   0.137E+03 -.142E+03 0.184E+03   -.162E+03 0.133E+03 -.193E+03   0.249E+02 0.944E+01 0.876E+01
   0.141E+03 -.222E+03 0.322E+03   -.149E+03 0.240E+03 -.335E+03   0.787E+01 -.185E+02 0.131E+02
   -.327E+02 0.187E+03 -.329E+03   0.406E+02 -.176E+03 0.359E+03   -.799E+01 -.112E+02 -.298E+02
   -.127E+03 0.178E+02 0.322E+03   0.127E+03 0.440E+01 -.347E+03   -.844E+00 -.222E+02 0.254E+02
   0.354E+02 0.155E+03 0.373E+00   -.563E+02 -.141E+03 0.182E+02   0.210E+02 -.144E+02 -.186E+02
   -.137E+03 0.935E+02 0.327E+03   0.124E+03 -.952E+02 -.357E+03   0.131E+02 0.178E+01 0.296E+02
   0.447E+02 0.107E+03 -.312E+03   -.645E+02 -.906E+02 0.339E+03   0.198E+02 -.167E+02 -.264E+02
   0.715E+02 0.169E+03 0.326E+03   -.517E+02 -.175E+03 -.353E+03   -.198E+02 0.593E+01 0.269E+02
   0.167E+03 0.301E+02 -.269E+03   -.167E+03 -.526E+02 0.287E+03   -.123E+00 0.225E+02 -.175E+02
   -.196E+03 0.858E+02 0.341E+03   0.182E+03 -.883E+02 -.371E+03   0.137E+02 0.246E+01 0.301E+02
   -.202E+03 -.411E+03 0.778E+02   0.211E+03 0.431E+03 -.834E+02   -.946E+01 -.203E+02 0.564E+01
   0.812E+02 -.416E+03 0.590E+02   -.680E+02 0.435E+03 -.820E+02   -.133E+02 -.193E+02 0.230E+02
   0.353E+03 0.292E+02 -.927E+02   -.380E+03 -.914E+01 0.952E+02   0.265E+02 -.201E+02 -.253E+01
   -.180E+03 0.285E+03 0.248E+02   0.200E+03 -.318E+03 -.293E+02   -.199E+02 0.324E+02 0.441E+01
   -.135E+03 -.468E+03 0.463E+02   0.137E+03 0.493E+03 -.507E+02   -.239E+01 -.254E+02 0.437E+01
   0.470E+03 -.165E+03 -.821E+02   -.493E+03 0.178E+03 0.888E+02   0.226E+02 -.131E+02 -.673E+01
   -.279E+03 0.287E+03 0.766E+02   0.299E+03 -.318E+03 -.785E+02   -.201E+02 0.306E+02 0.192E+01
   0.385E+03 -.121E+03 -.649E+02   -.409E+03 0.133E+03 0.687E+02   0.241E+02 -.112E+02 -.384E+01
   -.157E+03 0.312E+03 -.535E+02   0.156E+03 -.347E+03 0.475E+02   0.682E+00 0.345E+02 0.600E+01
   0.218E+03 -.375E+03 0.753E+01   -.228E+03 0.394E+03 -.752E+01   0.102E+02 -.188E+02 -.110E-01
   -.455E+03 0.104E+03 -.136E+03   0.479E+03 -.110E+03 0.146E+03   -.244E+02 0.668E+01 -.984E+01
   0.266E+03 -.210E+03 -.157E+02   -.264E+03 0.240E+03 0.289E+02   -.142E+01 -.300E+02 -.132E+02
   0.182E+03 -.497E+03 0.641E+02   -.192E+03 0.516E+03 -.641E+02   0.106E+02 -.191E+02 0.748E-01
   -.323E+03 -.754E+02 -.866E+02   0.356E+03 0.826E+02 0.104E+03   -.332E+02 -.728E+01 -.172E+02
   -.404E+03 0.482E+02 -.198E+03   0.433E+03 -.343E+02 0.208E+03   -.292E+02 -.139E+02 -.100E+02
   0.173E+03 0.401E+03 0.210E+03   -.201E+03 -.419E+03 -.222E+03   0.286E+02 0.182E+02 0.111E+02
   0.208E+03 0.317E+03 0.106E+03   -.241E+03 -.329E+03 -.109E+03   0.323E+02 0.122E+02 0.303E+01
   0.768E+02 0.301E+03 0.978E+02   -.102E+03 -.323E+03 -.103E+03   0.252E+02 0.220E+02 0.515E+01
   -.607E+02 -.810E+02 -.367E+03   0.389E+02 0.835E+02 0.394E+03   0.218E+02 -.253E+01 -.267E+02
   -.107E+02 -.178E+03 -.419E+03   0.215E+02 0.182E+03 0.446E+03   -.108E+02 -.408E+01 -.265E+02
   0.222E+03 0.783E+02 -.343E+03   -.221E+03 -.101E+03 0.371E+03   -.167E+01 0.228E+02 -.277E+02
   0.179E+03 0.288E+03 0.280E+03   -.167E+03 -.308E+03 -.297E+03   -.129E+02 0.196E+02 0.172E+02
   -.167E+03 -.144E+03 0.317E+03   0.187E+03 0.132E+03 -.344E+03   -.205E+02 0.118E+02 0.268E+02
   0.201E+03 0.736E+02 -.328E+03   -.201E+03 -.974E+02 0.356E+03   -.423E+00 0.239E+02 -.287E+02
   0.146E+02 0.146E+03 0.323E+03   0.695E+01 -.156E+03 -.345E+03   -.216E+02 0.102E+02 0.227E+02
   0.430E+02 -.320E+02 -.380E+03   -.399E+02 0.104E+02 0.405E+03   -.312E+01 0.216E+02 -.253E+02
   -.127E+03 -.114E+02 0.284E+03   0.121E+03 0.350E+02 -.305E+03   0.550E+01 -.237E+02 0.211E+02
   -.129E+03 -.132E+03 0.338E+03   0.149E+03 0.117E+03 -.366E+03   -.202E+02 0.145E+02 0.279E+02
   -.130E+03 -.711E+02 -.481E+03   0.139E+03 0.692E+02 0.506E+03   -.922E+01 0.186E+01 -.246E+02
   0.182E+03 0.231E+03 0.274E+03   -.171E+03 -.249E+03 -.292E+03   -.109E+02 0.182E+02 0.185E+02
   0.149E+03 0.591E+02 0.499E+03   -.154E+03 -.680E+02 -.525E+03   0.440E+01 0.897E+01 0.259E+02
   -.276E+03 0.490E+02 -.265E+03   0.282E+03 -.698E+02 0.288E+03   -.596E+01 0.209E+02 -.227E+02
   0.126E+03 0.726E+02 0.488E+03   -.132E+03 -.794E+02 -.514E+03   0.595E+01 0.674E+01 0.258E+02
   0.382E+02 -.123E+03 0.377E+03   -.530E+02 0.108E+03 -.404E+03   0.148E+02 0.144E+02 0.277E+02
   -.989E+02 0.124E+03 -.263E+03   0.119E+03 -.110E+03 0.278E+03   -.203E+02 -.146E+02 -.154E+02
   -.313E+03 -.278E+02 -.318E+03   0.324E+03 0.898E+01 0.341E+03   -.103E+02 0.190E+02 -.230E+02
   0.145E+02 -.562E+02 0.657E+02   -.949E+01 0.475E+02 -.422E+02   -.497E+01 0.875E+01 -.235E+02
   0.518E+02 -.249E+02 0.267E+02   -.461E+02 0.160E+02 -.298E+02   -.575E+01 0.898E+01 0.311E+01
   0.207E+03 0.246E+03 0.452E+02   -.220E+03 -.256E+03 -.190E+02   0.138E+02 0.997E+01 -.263E+02
   -.270E+03 -.622E+02 -.214E+02   0.279E+03 0.690E+02 -.590E+01   -.917E+01 -.679E+01 0.275E+02
   0.191E+03 0.185E+03 0.703E+02   -.201E+03 -.189E+03 -.453E+02   0.936E+01 0.451E+01 -.251E+02
   -.437E+02 0.194E+03 0.794E+02   0.368E+02 -.205E+03 -.548E+02   0.688E+01 0.110E+02 -.247E+02
   -.246E+03 -.424E+02 0.480E+02   0.268E+03 0.438E+02 -.280E+02   -.223E+02 -.138E+01 -.200E+02
   -.243E+03 -.619E+02 -.475E+02   0.250E+03 0.663E+02 0.186E+02   -.749E+01 -.441E+01 0.289E+02
   -.861E+01 -.198E+02 -.213E+01   0.138E+02 0.101E+02 0.281E+01   -.519E+01 0.973E+01 -.649E+00
   0.162E+03 0.603E+02 -.514E+02   -.155E+03 -.612E+02 0.248E+02   -.728E+01 0.844E+00 0.267E+02
   -.204E+03 0.300E+03 -.106E+02   0.219E+03 -.314E+03 0.114E+02   -.146E+02 0.132E+02 -.869E+00
   0.168E+03 0.668E+02 -.480E+02   -.163E+03 -.687E+02 0.228E+02   -.472E+01 0.191E+01 0.252E+02
   0.371E+02 -.101E+03 -.555E+02   -.350E+02 0.102E+03 0.310E+02   -.212E+01 -.112E+01 0.246E+02
   -.135E+03 0.265E+03 -.537E+02   0.141E+03 -.287E+03 0.327E+02   -.639E+01 0.223E+02 0.211E+02
   -.223E+03 0.274E+03 -.165E+02   0.235E+03 -.291E+03 0.161E+02   -.117E+02 0.165E+02 0.432E+00
   -.119E+03 -.132E+03 0.860E+02   0.118E+03 0.127E+03 -.598E+02   0.113E+01 0.534E+01 -.263E+02
   -.726E+02 -.142E+03 -.938E+02   0.732E+02 0.149E+03 0.720E+02   -.530E+00 -.706E+01 0.219E+02
   -.124E+03 -.125E+03 0.561E+02   0.123E+03 0.123E+03 -.276E+02   0.909E+00 0.279E+01 -.286E+02
 -----------------------------------------------------------------------------------------------
   -.233E+01 0.236E+02 0.153E+01   0.270E-12 0.141E-11 0.327E-12   0.247E+01 -.239E+02 -.195E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19117      9.42832     13.21653        -0.015260     -0.048086      0.031732
     -1.49597     10.51959     10.47282         0.006245      0.005166     -0.015939
      5.38878      6.66736      6.05471         0.023157      0.009586      0.037457
      1.78757      5.44332     10.33606         0.026945     -0.032271      0.024977
      8.57366      1.54161      6.11287         0.006063     -0.019464      0.021512
     -1.42536     10.73919      7.30800         0.004861     -0.002783     -0.061130
      5.38416      6.62628      2.87305         0.004880      0.040105      0.011258
      1.55034      5.48063      7.22841         0.004186     -0.015568      0.005058
      8.53099      1.39370      3.00727        -0.027749     -0.042729     -0.037724
     -1.43009      2.69184      1.58389        -0.000548      0.013625      0.015204
     -1.38613      5.42946     10.47976        -0.010847     -0.027615     -0.019599
      3.00972      8.22104      7.15365        -0.003747      0.013485     -0.064640
      5.42658      1.56111      6.23519        -0.014931     -0.010784     -0.019348
     10.89629      0.19895     11.78206         0.013144      0.007949     -0.019812
     10.02564      4.15560      2.78562        -0.060658      0.002178     -0.003154
     -2.91084      8.11659      7.14586        -0.032598      0.048550      0.025142
      4.07281      3.92591      2.79610        -0.016365     -0.032043     -0.035874
      5.29214      9.39920      1.66307        -0.053256     -0.001072     -0.046218
     -3.66882     11.90993      1.53250         0.001576      0.017051      0.001001
      1.49596     10.81360     10.63557         0.019273     -0.003088     -0.011335
      8.52664      9.29517     11.83194        -0.023757      0.001215     -0.013311
      1.74689      2.77570     11.74824        -0.044920     -0.007466     -0.000325
      8.42499      6.71675      6.23521         0.000758     -0.078810      0.070199
     -1.49703      5.34692      7.29435         0.010408      0.013395      0.049348
      8.45335      9.31326      1.63408         0.035471      0.020824     -0.002296
     -3.75392     12.00790     11.71510         0.003996      0.010283     -0.000236
      5.48945      1.21510      3.01785         0.015249     -0.026654     -0.011346
      5.44641      9.44403     11.75393         0.036891     -0.040227     -0.031154
      3.17458      8.15574     10.38787        -0.024038      0.007451     -0.013840
     10.12445      4.11907      6.04583        -0.046371      0.020181      0.106759
     -1.26518      2.65213     11.68439         0.034082      0.035127     -0.046272
      1.57692     10.89018      7.38105         0.017367     -0.020847      0.016134
     -3.00464      7.96773     10.40206         0.001590     -0.005550     -0.004353
      1.59947      2.55182      1.66398         0.015835     -0.028063     -0.007504
     10.86292      0.12906      1.71413         0.031647     -0.013655     -0.001893
      8.37996      6.71415      2.96336        -0.024096      0.025801      0.114219
      3.82783      4.10801      6.02600        -0.006324      0.035323      0.018187
     11.66415      1.26538      2.32051        -0.004843      0.005760      0.011638
     -2.23269      9.16411     11.05316        -0.014250     -0.011136      0.026894
      0.27287      5.84469     10.62900        -0.030505      0.006312      0.018265
     -1.91875      6.66357      6.71535         0.023214     -0.024663     -0.031701
      1.82431      6.98445      6.82708         0.020735      0.058953     -0.019217
      7.10096      1.99741      6.45907         0.011051      0.010661      0.030010
      4.94193     10.77669     11.27600        -0.013673      0.005244     -0.031668
      7.02822      9.67689      1.97934        -0.014781      0.013933      0.042043
     -4.80665     10.91006     11.54728        -0.019879     -0.031553     -0.005169
      8.85614      2.87750      2.58177         0.012441      0.007548     -0.030527
      4.55421      5.32212      6.63085        -0.003626     -0.016661      0.001967
      5.06270      2.53105      2.37760         0.001832     -0.017731     -0.038720
      2.26439      9.19445     11.03146        -0.008874      0.004004      0.028289
      0.16886     10.82680      6.76205        -0.029959      0.006083     -0.010547
      9.25865      5.16769      6.68339         0.028381     -0.031205     -0.017533
      0.14274      2.57373     11.07987         0.006338      0.006747     -0.000750
      2.17203      1.16652      2.00639         0.015667     -0.008532      0.039581
      6.98383      6.66747      2.33151         0.018634      0.013779     -0.023544
     11.52782      4.06539      2.05660         0.044469     -0.004471     -0.019893
     -2.55934     11.73423     10.77215         0.017844      0.004556     -0.010062
     -1.88139      4.00998     11.34022        -0.008098      0.038716     -0.010152
     -2.27750      4.17227      6.55924        -0.009441     -0.016533     -0.037923
      4.49653      7.93747      6.38048         0.006989     -0.016742      0.024992
      4.88772      0.17328      7.07093        -0.003766     -0.018819      0.013680
      4.61707      8.28398     11.02724         0.043001      0.027742      0.028832
      4.74984      8.02133      2.48243        -0.004158      0.005130     -0.013798
      4.74168      0.03584      2.40715        -0.014685     -0.007074      0.001059
     -4.50251      7.96439      6.64648         0.034697      0.020521      0.006301
      2.40221      4.22629     11.13625         0.000857      0.016082     -0.001382
      2.44295      3.63933      2.31044        -0.000051      0.025837     -0.013314
      9.33250      0.08183     11.19965        -0.015905      0.006410     -0.002845
      8.96335      8.14547      2.57267        -0.003216     -0.039977      0.037537
      9.08679      0.27772      7.03606         0.001325      0.002558     -0.008086
      2.31325      4.33581      6.31685         0.040514     -0.024023     -0.037225
     -4.47098      8.13600     10.78395        -0.019979      0.017435      0.013278
      9.37823      0.26195      2.17455        -0.062073      0.039231      0.031261
      0.19506      2.64488      2.22085        -0.037730      0.012758      0.021007
     -0.12300     10.72138     11.20729        -0.011450      0.004196      0.029729
     -2.45783      6.69801     11.01896         0.024115     -0.026776      0.027859
     -0.02478      5.04181      6.95352        -0.033467     -0.000472     -0.023899
      2.43991      9.83027      6.73624        -0.007198     -0.003426     -0.019138
      4.31321      2.84964      6.70777        -0.017047      0.015583      0.004044
      6.87038      9.18448     11.30842        -0.015070      0.020670      0.002368
      4.45550     10.80597      2.22860         0.029217     -0.024177      0.025806
      2.62077      1.33379     11.28981        -0.007662      0.009773     -0.039470
      9.26273      5.68789      2.32256         0.036964     -0.022867     -0.035442
      6.80272      6.62646      6.76038        -0.030418     -0.003833      0.000923
      6.98151      0.96934      2.68246         0.050938      0.019890     -0.030388
     -2.08822      9.50860      6.57640         0.006756      0.014986     -0.001731
      2.75073      6.74468     10.77528        -0.001776      0.023255      0.010542
      4.71901      5.36980      2.17739         0.002006     -0.033272     -0.043161
     11.76236      1.57928     11.16416        -0.021188     -0.044954     -0.017587
     -4.46288     10.39522      1.85963         0.004989      0.030515      0.015776
      9.68506      2.70770      6.49979         0.026778      0.036812     -0.005657
     -1.17193      2.47678     13.18739         0.013345     -0.015822      0.053841
     -1.33338     10.42140      8.89373         0.003661     -0.008548      0.039728
     -1.75416      5.16723      8.76448         0.017661      0.010662     -0.038387
      3.30398      8.31619      8.90377        -0.017769     -0.001038      0.065660
      5.27838      1.24711      4.51229         0.023894      0.031117      0.009821
      5.29083      9.22781     13.23917         0.007645      0.029101      0.023580
     -3.22898     12.01615     13.14372        -0.009738      0.023958      0.044131
     10.23824      4.22460      4.56284        -0.018246     -0.003543     -0.004001
      5.50571      6.42217      4.46288         0.006792      0.008795      0.038059
     -2.80221      7.99829      8.91482         0.018986      0.008897     -0.041076
      1.97809      5.19476      8.74318        -0.000562      0.003077     -0.000688
      4.01436      4.01246      4.54034         0.021309     -0.003318     -0.032351
     10.90773      0.16024      0.20589         0.016148     -0.005129     -0.000294
      8.57512      8.81381      0.20251        -0.015239     -0.005255      0.001620
      8.80209      1.11988      4.58046        -0.018079      0.009507     -0.038099
      1.51839     10.74177      8.87306        -0.002478     -0.010253      0.001391
      1.62332      2.74138      0.15628        -0.001157     -0.029177     -0.008771
      8.36757      6.64218      4.45496         0.000688     -0.016328     -0.108202
 -----------------------------------------------------------------------------------
    total drift:                                0.136683     -0.305755     -0.423397


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13367048 eV

  energy  without entropy=    -1006.13367048  energy(sigma->0) =    -1006.13367048
 
 d Force = 0.1296118E-03[-0.101E-04, 0.269E-03]  d Energy = 0.4433448E-04 0.853E-04
 d Force = 0.4711276E+01[ 0.471E+01, 0.471E+01]  d Ewald  = 0.5462810E+01-0.752E+00


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


    POTLOK:  cpu time      2.3145: real time      2.3200


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


 stress matrix after NEB project (eV)
      0.49393      0.10383      0.07022
      0.10373      0.40950      0.02795
      0.07099      0.02635     -0.09818
  FORCES: max atom, RMS     0.119550    0.045651
  FORCE total and by dimension    0.476613    0.114219
  Stress total and by dimension    0.674007    0.493930


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43057.06 KBytes
  max/ min on nodes  :       1531.34        929.43

    ORTHCH:  cpu time      0.1582: real time      0.1586
    POTLOK:  cpu time      2.3108: real time      2.3163
    EDDIAG:  cpu time      0.4937: real time      0.4949
     LOOP+:  cpu time    368.4505: real time    369.4474


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.6862: real time      2.6925
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6943: real time      2.7007

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.1274675E-02  (-0.8578852E-01)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964413 magnetization      -0.0058781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61738.20829269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49067206
  PAW double counting   =     84696.88958601   -92130.38945552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10017747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13239571 eV

  energy without entropy =    -1006.13239571  energy(sigma->0) =    -1006.13239571


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




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


    TRIAL :  cpu time      2.9674: real time      2.9745
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9684: real time      2.9757

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.2942823E-02  (-0.2942823E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964413 magnetization      -0.0058781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61738.20829269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49067206
  PAW double counting   =     84696.88958601   -92130.38945552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10312030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13533853 eV

  energy without entropy =    -1006.13533853  energy(sigma->0) =    -1006.13533853


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




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


    TRIAL :  cpu time      3.1559: real time      3.1633
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1569: real time      3.1647

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.2081191E-03  (-0.2081192E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964413 magnetization      -0.0058781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61738.20829269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49067206
  PAW double counting   =     84696.88958601   -92130.38945552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10332842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13554665 eV

  energy without entropy =    -1006.13554665  energy(sigma->0) =    -1006.13554665


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0525: real time      3.0597
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0534: real time      3.0610

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1483502E-04  (-0.1483478E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.1964413 magnetization      -0.0058781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61738.20829269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49067206
  PAW double counting   =     84696.88958601   -92130.38945552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10334325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13556149 eV

  energy without entropy =    -1006.13556149  energy(sigma->0) =    -1006.13556149


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1622: real time      3.1697
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      3.2999: real time      3.3081

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2853078E-05  (-0.2853171E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1974253 magnetization      -0.0060455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61738.20829269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49067206
  PAW double counting   =     84696.88958601   -92130.38945552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.10334610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13556434 eV

  energy without entropy =    -1006.13556434  energy(sigma->0) =    -1006.13556434


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4256
    SETDIJ:  cpu time      1.7807: real time      1.7849
    TRIAL :  cpu time      1.7479: real time      1.7523
    CORREC:  cpu time      3.0859: real time      3.0935
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.1793: real time      7.1969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6250080E-03  (-0.3628617E-04)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1989225 magnetization      -0.0060344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61733.51101780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26204039
  PAW double counting   =     84697.35861694   -92131.03594737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.39390340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13493933 eV

  energy without entropy =    -1006.13493933  energy(sigma->0) =    -1006.13493933


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4387: real time      0.4397
    SETDIJ:  cpu time      1.8617: real time      1.8661
    TRIAL :  cpu time      1.7167: real time      1.7210
    CORREC:  cpu time      3.2131: real time      3.2210
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.3896: real time      7.4076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4027523E-04  (-0.4035411E-03)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2010895 magnetization      -0.0063888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61733.92157114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28123617
  PAW double counting   =     84697.44726303   -92131.24796019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.87921939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13497961 eV

  energy without entropy =    -1006.13497961  energy(sigma->0) =    -1006.13497961


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




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


    POTLOK:  cpu time      0.5041: real time      0.5053
    SETDIJ:  cpu time      1.9493: real time      1.9539
    TRIAL :  cpu time      1.7390: real time      1.7434
    CORREC:  cpu time      3.1573: real time      3.1650
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4905: real time      7.5088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6786456E-04  (-0.1466292E-03)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2043308 magnetization      -0.0061514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61737.00327964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47620880
  PAW double counting   =     84691.93816287   -92125.34223950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.38917191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13504747 eV

  energy without entropy =    -1006.13504747  energy(sigma->0) =    -1006.13504747


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4274: real time      0.4284
    SETDIJ:  cpu time      1.8567: real time      1.8611
    TRIAL :  cpu time      1.7376: real time      1.7420
    CORREC:  cpu time      3.1576: real time      3.1653
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.3288: real time      7.3470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422879E-03  (-0.9020902E-04)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2049912 magnetization      -0.0059501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61737.10457583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47471660
  PAW double counting   =     84692.60963756   -92126.24547832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.05476169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13518976 eV

  energy without entropy =    -1006.13518976  energy(sigma->0) =    -1006.13518976


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4974
    SETDIJ:  cpu time      1.8547: real time      1.8591
    TRIAL :  cpu time      1.7360: real time      1.7404
    CORREC:  cpu time      3.1982: real time      3.2060
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4252: real time      7.4437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8129794E-04  (-0.6296957E-04)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2057557 magnetization      -0.0058868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61736.49643592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44078054
  PAW double counting   =     84692.88928205   -92126.49978205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.65438758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13527106 eV

  energy without entropy =    -1006.13527106  energy(sigma->0) =    -1006.13527106


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4233: real time      0.4243
    SETDIJ:  cpu time      1.8527: real time      1.8571
    TRIAL :  cpu time      1.7966: real time      1.8011
    CORREC:  cpu time      3.2003: real time      3.2082
    CHARGE:  cpu time      0.1494: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.4234: real time      7.4419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414644E-04  (-0.2078659E-04)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2045663 magnetization      -0.0059505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61736.13798161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41422644
  PAW double counting   =     84693.71298163   -92127.41769095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.89212262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13531520 eV

  energy without entropy =    -1006.13531520  energy(sigma->0) =    -1006.13531520


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4991: real time      0.5003
    SETDIJ:  cpu time      1.8727: real time      1.8771
    TRIAL :  cpu time      1.7465: real time      1.7509
    CORREC:  cpu time      3.1536: real time      3.1613
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4113: real time      7.4295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8280695E-05  (-0.6866822E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2030868 magnetization      -0.0060062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.96686141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40272701
  PAW double counting   =     84694.04319444   -92127.72730410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.07235133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13532348 eV

  energy without entropy =    -1006.13532348  energy(sigma->0) =    -1006.13532348


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4279
    SETDIJ:  cpu time      1.8841: real time      1.8886
    TRIAL :  cpu time      1.7259: real time      1.7302
    CORREC:  cpu time      3.1667: real time      3.1744
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.3681: real time      7.3863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1310953E-05  (-0.3885206E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2023456 magnetization      -0.0060129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.86742939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39646247
  PAW double counting   =     84694.22021280   -92127.86275991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.20708005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13532217 eV

  energy without entropy =    -1006.13532217  energy(sigma->0) =    -1006.13532217


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4382
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      1.7481: real time      1.7525
    CORREC:  cpu time      3.1675: real time      3.1752
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3416: real time      7.3598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187393E-05  (-0.3829737E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2013726 magnetization      -0.0060169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.85662584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39519666
  PAW double counting   =     84694.32274873   -92127.95561895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.22629586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13532336 eV

  energy without entropy =    -1006.13532336  energy(sigma->0) =    -1006.13532336


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.8597: real time      1.8641
    TRIAL :  cpu time      1.7760: real time      1.7804
    CORREC:  cpu time      3.1279: real time      3.1359
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.3466: real time      7.3649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2793051E-05  (-0.3045737E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.2009951 magnetization      -0.0060193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.79583758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39159442
  PAW double counting   =     84694.40138152   -92128.01020895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.30752747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13532615 eV

  energy without entropy =    -1006.13532615  energy(sigma->0) =    -1006.13532615


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5025: real time      0.5039
    SETDIJ:  cpu time      2.0268: real time      2.0339
    TRIAL :  cpu time      1.7925: real time      1.7970
    CORREC:  cpu time      3.1662: real time      3.1739
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.6274: real time      7.6488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2467961E-05  (-0.5272071E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1998140 magnetization      -0.0060160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.78681094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39019450
  PAW double counting   =     84694.49813581   -92128.11523392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.30688599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13532862 eV

  energy without entropy =    -1006.13532862  energy(sigma->0) =    -1006.13532862


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8752: real time      1.8797
    TRIAL :  cpu time      1.7040: real time      1.7083
    CORREC:  cpu time      2.6666: real time      2.6729
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.8098: real time      6.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4893969E-05  ( 0.3573935E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1995737 magnetization      -0.0060059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.68956799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38401518
  PAW double counting   =     84694.62105952   -92128.22175146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.41436069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13533352 eV

  energy without entropy =    -1006.13533352  energy(sigma->0) =    -1006.13533352


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4248
    SETDIJ:  cpu time      1.8622: real time      1.8666
    TRIAL :  cpu time      1.7696: real time      1.7741
    CORREC:  cpu time      2.7446: real time      2.7511
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      6.9565: real time      6.9733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5564274E-05  ( 0.3749968E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1992993 magnetization      -0.0059906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.64816294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38182000
  PAW double counting   =     84694.60491217   -92128.19888499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.46029524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13533908 eV

  energy without entropy =    -1006.13533908  energy(sigma->0) =    -1006.13533908


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.8358: real time      1.8403
    CORREC:  cpu time      3.2314: real time      3.2393
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5189: real time      7.5376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8372284E-05  (-0.1732996E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1991273 magnetization      -0.0059912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.61568593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37948715
  PAW double counting   =     84694.61426431   -92128.21426361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.48442128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13534745 eV

  energy without entropy =    -1006.13534745  energy(sigma->0) =    -1006.13534745


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.8723: real time      1.8768
    TRIAL :  cpu time      1.8433: real time      1.8479
    CORREC:  cpu time      3.2219: real time      3.2298
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.5089: real time      7.5274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730892E-05  (-0.6596304E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1981241 magnetization      -0.0059761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.61663197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37945763
  PAW double counting   =     84694.59563785   -92128.19107599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.48800862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13534918 eV

  energy without entropy =    -1006.13534918  energy(sigma->0) =    -1006.13534918


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.8625: real time      1.8669
    TRIAL :  cpu time      1.6938: real time      1.6981
    CORREC:  cpu time      3.1427: real time      3.1504
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2680: real time      7.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2289366E-05  (-0.1159275E-04)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1981589 magnetization      -0.0059697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.62579063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37962036
  PAW double counting   =     84694.47361267   -92128.04340817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.50465303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13534689 eV

  energy without entropy =    -1006.13534689  energy(sigma->0) =    -1006.13534689


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.8781: real time      1.8826
    TRIAL :  cpu time      1.6923: real time      1.6966
    CORREC:  cpu time      3.1566: real time      3.1644
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.3031: real time      7.3210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209896E-04  (-0.3366786E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1982213 magnetization      -0.0059600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.62695368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37975521
  PAW double counting   =     84694.46651395   -92128.03718310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.50276329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13535899 eV

  energy without entropy =    -1006.13535899  energy(sigma->0) =    -1006.13535899


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4524
    SETDIJ:  cpu time      1.8713: real time      1.8757
    TRIAL :  cpu time      1.7782: real time      1.7827
    CORREC:  cpu time     12.8653: real time     12.8967
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time     17.1060: real time     17.1478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627545E-05  (-0.5582101E-05)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1984045 magnetization      -0.0059349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.63320396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38017008
  PAW double counting   =     84694.45383217   -92128.02632162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.49511120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13536262 eV

  energy without entropy =    -1006.13536262  energy(sigma->0) =    -1006.13536262


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8728: real time      1.8773
    TRIAL :  cpu time      1.7373: real time      1.7416
    CORREC:  cpu time      3.1807: real time      3.1884
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.3646: real time      7.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1238438E-04  (-0.2303260E-04)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1982543 magnetization      -0.0059331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.72387680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38475256
  PAW double counting   =     84694.39948902   -92127.98080015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.40018678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13535024 eV

  energy without entropy =    -1006.13535024  energy(sigma->0) =    -1006.13535024


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4971: real time      0.4983
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      1.7225: real time      1.7268
    CORREC:  cpu time      3.1580: real time      3.1657
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3884: real time      7.4064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2257412E-04  (-0.1740679E-06)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1981622 magnetization      -0.0059334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71713464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38450090
  PAW double counting   =     84694.39242315   -92127.96582229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.41461183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537281 eV

  energy without entropy =    -1006.13537281  energy(sigma->0) =    -1006.13537281


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4253
    SETDIJ:  cpu time      1.8801: real time      1.8846
    TRIAL :  cpu time      1.8235: real time      1.8280
    CORREC:  cpu time      3.1898: real time      3.1976
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.4803: real time      7.4986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1607114E-06  (-0.5837631E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1981103 magnetization      -0.0059341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71636377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38447128
  PAW double counting   =     84694.39288533   -92127.96252199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.41911542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537265 eV

  energy without entropy =    -1006.13537265  energy(sigma->0) =    -1006.13537265


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5103: real time      0.5115
    SETDIJ:  cpu time      2.0062: real time      2.0109
    TRIAL :  cpu time      1.7476: real time      1.7520
    CORREC:  cpu time      3.1547: real time      3.1625
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.5594: real time      7.5778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1550652E-06  (-0.3923166E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1980725 magnetization      -0.0059347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71650727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38447409
  PAW double counting   =     84694.39388940   -92127.96160548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42089515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537249 eV

  energy without entropy =    -1006.13537249  energy(sigma->0) =    -1006.13537249


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8536: real time      1.8580
    TRIAL :  cpu time      1.7299: real time      1.7343
    CORREC:  cpu time      3.1628: real time      3.1705
    CHARGE:  cpu time      0.1738: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      7.3463: real time      7.3645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1309090E-06  (-0.3140139E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1980427 magnetization      -0.0059351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71672192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38447955
  PAW double counting   =     84694.39469615   -92127.96106055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42203750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537236 eV

  energy without entropy =    -1006.13537236  energy(sigma->0) =    -1006.13537236


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.8664: real time      1.8708
    TRIAL :  cpu time      1.8019: real time      1.8064
    CORREC:  cpu time      3.2284: real time      3.2365
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4654: real time      7.4841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1176959E-06  (-0.2693886E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1980181 magnetization      -0.0059353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71694780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38448560
  PAW double counting   =     84694.39534041   -92127.96065809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42286429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537225 eV

  energy without entropy =    -1006.13537225  energy(sigma->0) =    -1006.13537225


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4274
    SETDIJ:  cpu time      1.8647: real time      1.8691
    TRIAL :  cpu time      1.8113: real time      1.8159
    CORREC:  cpu time      3.1612: real time      3.1690
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.4092: real time      7.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1094595E-06  (-0.2379780E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979976 magnetization      -0.0059353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71717183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38449186
  PAW double counting   =     84694.39586144   -92127.96033093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42349458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537214 eV

  energy without entropy =    -1006.13537214  energy(sigma->0) =    -1006.13537214


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5087: real time      0.5099
    SETDIJ:  cpu time      1.8752: real time      1.8796
    TRIAL :  cpu time      1.7356: real time      1.7400
    CORREC:  cpu time      3.1479: real time      3.1556
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4069: real time      7.4249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1044682E-06  (-0.2156758E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979799 magnetization      -0.0059353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71738561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38449802
  PAW double counting   =     84694.39628316   -92127.96005157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42398795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537203 eV

  energy without entropy =    -1006.13537203  energy(sigma->0) =    -1006.13537203


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4277
    SETDIJ:  cpu time      1.8595: real time      1.8639
    TRIAL :  cpu time      1.7036: real time      1.7078
    CORREC:  cpu time      3.1704: real time      3.1782
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2994: real time      7.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1005683E-06  (-0.1971871E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979645 magnetization      -0.0059351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71758831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38450399
  PAW double counting   =     84694.39663196   -92127.95980504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42438646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537193 eV

  energy without entropy =    -1006.13537193  energy(sigma->0) =    -1006.13537193


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




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      1.8590: real time      1.8633
    TRIAL :  cpu time      1.7294: real time      1.7337
    CORREC:  cpu time      3.1831: real time      3.1909
    EDDIAG:  cpu time      0.4646: real time      0.4657
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.8222: real time      7.8413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9767246E-07  (-0.1821055E-07)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979509 magnetization      -0.0059348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.69380882
  Ewald energy   TEWEN  =     -8045.78537851
  -Hartree energ DENC   =    -61735.71777954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38450976
  PAW double counting   =     84694.39692362   -92127.95958444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.42471315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13537183 eV

  energy without entropy =    -1006.13537183  energy(sigma->0) =    -1006.13537183


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


  average scaling for gradient   0.3507


 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 -85.8369       2 -52.8657       3 -52.1155       4 -52.5727       5 -53.3232
       6 -52.2014       7 -52.2345       8 -53.2999       9 -53.0474      10-104.4479
      11-105.3909      12-105.2446      13-105.1671      14-104.7489      15-104.7022
      16-104.5042      17-105.1658      18-105.4906      19-105.7971      20-104.7794
      21-106.0735      22-105.0674      23-104.5192      24 -85.6894      25 -85.5254
      26 -85.1353      27 -84.9964      28 -85.4693      29 -85.7220      30 -85.6109
      31 -84.2558      32 -85.1631      33 -84.9483      34 -84.4142      35 -84.7349
      36 -85.3406      37 -85.1693      38-124.7235      39-125.8017      40-124.1124
      41-125.3537      42-124.3472      43-124.3329      44-125.3179      45-125.4729
      46-125.4411      47-124.0706      48-125.6217      49-125.0877      50-125.8170
      51-125.6284      52-125.3125      53-124.5793      54-124.8831      55-125.8061
      56-122.4254      57-125.8133      58-124.6175      59-126.7991      60-123.6868
      61-123.7043      62-126.7723      63-123.8325      64-125.1271      65-122.4023
      66-123.8333      67-124.6692      68-122.6122      69-126.6468      70-125.9204
      71-125.9112      72-125.2353      73-125.5860      74-124.5319      75-124.0058
      76-125.0466      77-126.3052      78-125.1249      79-125.1239      80-125.5341
      81-124.9353      82-125.1150      83-125.1490      84-123.5519      85-125.8014
      86-123.6005      87-126.0265      88-123.7921      89-124.5021      90-125.5717
      91-126.2262      92-124.5456      93-124.8552      94-125.5356      95-125.5665
      96-125.0838      97-125.5416      98-125.3266      99-125.3867     100-124.5768
     101-124.9964     102-125.0606     103-125.2378     104-124.9155     105-125.6481
     106-125.2345     107-125.1724     108-124.7704     109-125.2339
 
 
 
 E-fermi :   1.6141     XC(G=0):  -6.8922     alpha+bet : -6.3261

 Fermi energy:         1.6141497030

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2700      1.00000
      2    -139.2458      1.00000
      3    -138.9941      1.00000
      4    -138.8012      1.00000
      5    -138.5128      1.00000
      6    -138.1688      1.00000
      7    -138.1347      1.00000
      8    -138.0502      1.00000
      9    -113.1514      1.00000
     10    -106.8962      1.00000
     11    -106.6215      1.00000
     12    -106.3166      1.00000
     13    -106.2118      1.00000
     14    -106.0692      1.00000
     15    -105.9891      1.00000
     16    -105.9877      1.00000
     17    -105.8926      1.00000
     18    -105.6031      1.00000
     19    -105.5725      1.00000
     20    -105.5256      1.00000
     21    -105.3434      1.00000
     22    -105.3280      1.00000
     23    -105.2719      1.00000
     24     -93.5166      1.00000
     25     -93.4984      1.00000
     26     -93.4957      1.00000
     27     -93.4649      1.00000
     28     -93.4452      1.00000
     29     -93.4206      1.00000
     30     -93.2367      1.00000
     31     -93.2197      1.00000
     32     -93.1738      1.00000
     33     -93.0509      1.00000
     34     -93.0253      1.00000
     35     -92.9700      1.00000
     36     -92.7745      1.00000
     37     -92.7302      1.00000
     38     -92.6772      1.00000
     39     -92.4391      1.00000
     40     -92.4049      1.00000
     41     -92.3741      1.00000
     42     -92.3574      1.00000
     43     -92.3302      1.00000
     44     -92.3200      1.00000
     45     -92.2857      1.00000
     46     -92.2616      1.00000
     47     -92.2104      1.00000
     48     -69.0922      1.00000
     49     -69.0685      1.00000
     50     -69.0485      1.00000
     51     -66.6375      1.00000
     52     -66.6254      1.00000
     53     -66.6150      1.00000
     54     -66.3674      1.00000
     55     -66.3484      1.00000
     56     -66.3351      1.00000
     57     -66.0760      1.00000
     58     -66.0502      1.00000
     59     -66.0081      1.00000
     60     -65.9733      1.00000
     61     -65.9368      1.00000
     62     -65.9154      1.00000
     63     -65.8402      1.00000
     64     -65.7876      1.00000
     65     -65.7645      1.00000
     66     -65.7497      1.00000
     67     -65.7477      1.00000
     68     -65.7242      1.00000
     69     -65.7216      1.00000
     70     -65.6842      1.00000
     71     -65.6779      1.00000
     72     -65.6481      1.00000
     73     -65.6268      1.00000
     74     -65.5869      1.00000
     75     -65.3888      1.00000
     76     -65.3407      1.00000
     77     -65.3364      1.00000
     78     -65.3139      1.00000
     79     -65.3036      1.00000
     80     -65.2680      1.00000
     81     -65.2670      1.00000
     82     -65.2461      1.00000
     83     -65.1889      1.00000
     84     -65.1253      1.00000
     85     -65.1123      1.00000
     86     -65.0851      1.00000
     87     -65.0581      1.00000
     88     -65.0301      1.00000
     89     -65.0209      1.00000
     90     -65.0016      1.00000
     91     -64.9941      1.00000
     92     -64.9459      1.00000
     93     -25.4763      1.00000
     94     -25.4197      1.00000
     95     -25.3358      1.00000
     96     -24.6404      1.00000
     97     -24.6049      1.00000
     98     -24.5709      1.00000
     99     -24.4068      1.00000
    100     -24.3654      1.00000
    101     -24.3227      1.00000
    102     -24.2777      1.00000
    103     -24.1357      1.00000
    104     -24.1300      1.00000
    105     -23.7686      1.00000
    106     -23.6022      1.00000
    107     -23.2649      1.00000
    108     -22.9758      1.00000
    109     -22.8761      1.00000
    110     -22.8519      1.00000
    111     -22.7187      1.00000
    112     -22.6899      1.00000
    113     -22.6565      1.00000
    114     -22.5753      1.00000
    115     -22.4751      1.00000
    116     -22.4684      1.00000
    117     -22.3718      1.00000
    118     -22.3267      1.00000
    119     -22.3179      1.00000
    120     -22.2811      1.00000
    121     -22.2305      1.00000
    122     -22.2083      1.00000
    123     -22.1604      1.00000
    124     -22.1390      1.00000
    125     -22.0761      1.00000
    126     -22.0556      1.00000
    127     -22.0378      1.00000
    128     -22.0210      1.00000
    129     -21.9088      1.00000
    130     -21.8957      1.00000
    131     -21.8806      1.00000
    132     -21.8547      1.00000
    133     -21.8448      1.00000
    134     -21.8091      1.00000
    135     -21.7970      1.00000
    136     -21.7937      1.00000
    137     -21.7206      1.00000
    138     -21.6816      1.00000
    139     -21.6371      1.00000
    140     -21.5635      1.00000
    141     -21.5377      1.00000
    142     -21.4691      1.00000
    143     -21.4421      1.00000
    144     -21.3450      1.00000
    145     -21.3192      1.00000
    146     -21.2511      1.00000
    147     -21.1805      1.00000
    148     -21.1271      1.00000
    149     -21.0613      1.00000
    150     -20.7983      1.00000
    151     -20.7229      1.00000
    152     -20.5763      1.00000
    153     -20.5428      1.00000
    154     -20.5379      1.00000
    155     -20.4594      1.00000
    156     -20.2880      1.00000
    157     -20.2197      1.00000
    158     -20.1651      1.00000
    159     -20.0863      1.00000
    160     -19.9341      1.00000
    161     -19.8694      1.00000
    162     -18.6872      1.00000
    163     -18.5047      1.00000
    164     -18.4660      1.00000
    165     -13.8947      1.00000
    166     -13.6767      1.00000
    167     -13.4053      1.00000
    168     -12.6706      1.00000
    169     -12.5132      1.00000
    170     -12.3976      1.00000
    171     -12.2694      1.00000
    172     -11.7255      1.00000
    173     -11.6541      1.00000
    174     -11.5724      1.00000
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    520       9.8734      0.00000
 Fermi energy:         1.6141497030

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2700      1.00000
      2    -139.2457      1.00000
      3    -138.9942      1.00000
      4    -138.8010      1.00000
      5    -138.5129      1.00000
      6    -138.1689      1.00000
      7    -138.1349      1.00000
      8    -138.0501      1.00000
      9    -113.1234      1.00000
     10    -106.8962      1.00000
     11    -106.6215      1.00000
     12    -106.3165      1.00000
     13    -106.2118      1.00000
     14    -106.0691      1.00000
     15    -105.9891      1.00000
     16    -105.9877      1.00000
     17    -105.8926      1.00000
     18    -105.6031      1.00000
     19    -105.5725      1.00000
     20    -105.5256      1.00000
     21    -105.3434      1.00000
     22    -105.3280      1.00000
     23    -105.2719      1.00000
     24     -93.5166      1.00000
     25     -93.4984      1.00000
     26     -93.4957      1.00000
     27     -93.4650      1.00000
     28     -93.4452      1.00000
     29     -93.4206      1.00000
     30     -93.2366      1.00000
     31     -93.2196      1.00000
     32     -93.1737      1.00000
     33     -93.0507      1.00000
     34     -93.0252      1.00000
     35     -92.9697      1.00000
     36     -92.7745      1.00000
     37     -92.7303      1.00000
     38     -92.6771      1.00000
     39     -92.4390      1.00000
     40     -92.4048      1.00000
     41     -92.3740      1.00000
     42     -92.3574      1.00000
     43     -92.3301      1.00000
     44     -92.3200      1.00000
     45     -92.2857      1.00000
     46     -92.2617      1.00000
     47     -92.2104      1.00000
     48     -69.0640      1.00000
     49     -69.0148      1.00000
     50     -68.9974      1.00000
     51     -66.6375      1.00000
     52     -66.6254      1.00000
     53     -66.6150      1.00000
     54     -66.3674      1.00000
     55     -66.3484      1.00000
     56     -66.3351      1.00000
     57     -66.0758      1.00000
     58     -66.0501      1.00000
     59     -66.0080      1.00000
     60     -65.9732      1.00000
     61     -65.9368      1.00000
     62     -65.9154      1.00000
     63     -65.8401      1.00000
     64     -65.7875      1.00000
     65     -65.7644      1.00000
     66     -65.7497      1.00000
     67     -65.7476      1.00000
     68     -65.7241      1.00000
     69     -65.7216      1.00000
     70     -65.6842      1.00000
     71     -65.6779      1.00000
     72     -65.6481      1.00000
     73     -65.6267      1.00000
     74     -65.5869      1.00000
     75     -65.3887      1.00000
     76     -65.3407      1.00000
     77     -65.3363      1.00000
     78     -65.3140      1.00000
     79     -65.3036      1.00000
     80     -65.2679      1.00000
     81     -65.2670      1.00000
     82     -65.2463      1.00000
     83     -65.1889      1.00000
     84     -65.1253      1.00000
     85     -65.1123      1.00000
     86     -65.0851      1.00000
     87     -65.0581      1.00000
     88     -65.0301      1.00000
     89     -65.0209      1.00000
     90     -65.0016      1.00000
     91     -64.9941      1.00000
     92     -64.9459      1.00000
     93     -25.4763      1.00000
     94     -25.4122      1.00000
     95     -25.3356      1.00000
     96     -24.6404      1.00000
     97     -24.6047      1.00000
     98     -24.5707      1.00000
     99     -24.4066      1.00000
    100     -24.3651      1.00000
    101     -24.3225      1.00000
    102     -24.2668      1.00000
    103     -24.1352      1.00000
    104     -24.1253      1.00000
    105     -23.7686      1.00000
    106     -23.6020      1.00000
    107     -23.2648      1.00000
    108     -22.9728      1.00000
    109     -22.8758      1.00000
    110     -22.8514      1.00000
    111     -22.7116      1.00000
    112     -22.6881      1.00000
    113     -22.6359      1.00000
    114     -22.5738      1.00000
    115     -22.4744      1.00000
    116     -22.4682      1.00000
    117     -22.3710      1.00000
    118     -22.3203      1.00000
    119     -22.3062      1.00000
    120     -22.2711      1.00000
    121     -22.2269      1.00000
    122     -22.2062      1.00000
    123     -22.1601      1.00000
    124     -22.1388      1.00000
    125     -22.0730      1.00000
    126     -22.0554      1.00000
    127     -22.0332      1.00000
    128     -22.0150      1.00000
    129     -21.9085      1.00000
    130     -21.8953      1.00000
    131     -21.8806      1.00000
    132     -21.8540      1.00000
    133     -21.8446      1.00000
    134     -21.8079      1.00000
    135     -21.7959      1.00000
    136     -21.7924      1.00000
    137     -21.7205      1.00000
    138     -21.6814      1.00000
    139     -21.6370      1.00000
    140     -21.5627      1.00000
    141     -21.5290      1.00000
    142     -21.4640      1.00000
    143     -21.4415      1.00000
    144     -21.3449      1.00000
    145     -21.3192      1.00000
    146     -21.2504      1.00000
    147     -21.1800      1.00000
    148     -21.1268      1.00000
    149     -21.0611      1.00000
    150     -20.7981      1.00000
    151     -20.7228      1.00000
    152     -20.5753      1.00000
    153     -20.5405      1.00000
    154     -20.5343      1.00000
    155     -20.4589      1.00000
    156     -20.2870      1.00000
    157     -20.2186      1.00000
    158     -20.1651      1.00000
    159     -20.0840      1.00000
    160     -19.9340      1.00000
    161     -19.8692      1.00000
    162     -18.6681      1.00000
    163     -18.5046      1.00000
    164     -18.4660      1.00000
    165     -13.8945      1.00000
    166     -13.6724      1.00000
    167     -13.4050      1.00000
    168     -12.6700      1.00000
    169     -12.5127      1.00000
    170     -12.3970      1.00000
    171     -12.2687      1.00000
    172     -11.7250      1.00000
    173     -11.6505      1.00000
    174     -11.5693      1.00000
    175     -11.4509      1.00000
    176     -11.3358      1.00000
    177     -11.1587      1.00000
    178     -10.9315      1.00000
    179     -10.7703      1.00000
    180     -10.6047      1.00000
    181     -10.4864      1.00000
    182     -10.3963      1.00000
    183     -10.2562      1.00000
    184     -10.1043      1.00000
    185     -10.0599      1.00000
    186     -10.0348      1.00000
    187      -9.9645      1.00000
    188      -9.9034      1.00000
    189      -9.7931      1.00000
    190      -9.7777      1.00000
    191      -9.7485      1.00000
    192      -9.6501      1.00000
    193      -9.5999      1.00000
    194      -9.5156      1.00000
    195      -9.4417      1.00000
    196      -9.3896      1.00000
    197      -9.2893      1.00000
    198      -9.2191      1.00000
    199      -9.1750      1.00000
    200      -9.1141      1.00000
    201      -9.0844      1.00000
    202      -9.0120      1.00000
    203      -8.9674      1.00000
    204      -8.9446      1.00000
    205      -8.8586      1.00000
    206      -8.8220      1.00000
    207      -8.7160      1.00000
    208      -8.6685      1.00000
    209      -8.6408      1.00000
    210      -8.6139      1.00000
    211      -8.5848      1.00000
    212      -8.5561      1.00000
    213      -8.5083      1.00000
    214      -8.4669      1.00000
    215      -8.4057      1.00000
    216      -8.3051      1.00000
    217      -8.2128      1.00000
    218      -8.1131      1.00000
    219      -7.9397      1.00000
    220      -7.7512      1.00000
    221      -7.7337      1.00000
    222      -7.6661      1.00000
    223      -7.5776      1.00000
    224      -7.4550      1.00000
    225      -7.3620      1.00000
    226      -7.2907      1.00000
    227      -7.2509      1.00000
    228      -7.1963      1.00000
    229      -7.1128      1.00000
    230      -6.9760      1.00000
    231      -6.9493      1.00000
    232      -6.9054      1.00000
    233      -6.8611      1.00000
    234      -6.7580      1.00000
    235      -6.7426      1.00000
    236      -6.6838      1.00000
    237      -6.6182      1.00000
    238      -6.5566      1.00000
    239      -6.5505      1.00000
    240      -6.5412      1.00000
    241      -6.5208      1.00000
    242      -6.4874      1.00000
    243      -6.4550      1.00000
    244      -6.4150      1.00000
    245      -6.3880      1.00000
    246      -6.3742      1.00000
    247      -6.3605      1.00000
    248      -6.3074      1.00000
    249      -6.2893      1.00000
    250      -6.2761      1.00000
    251      -6.2715      1.00000
    252      -6.2247      1.00000
    253      -6.2186      1.00000
    254      -6.1806      1.00000
    255      -6.1560      1.00000
    256      -6.1084      1.00000
    257      -6.0789      1.00000
    258      -6.0282      1.00000
    259      -5.9801      1.00000
    260      -5.9687      1.00000
    261      -5.9200      1.00000
    262      -5.8876      1.00000
    263      -5.8265      1.00000
    264      -5.7374      1.00000
    265      -5.7084      1.00000
    266      -5.6987      1.00000
    267      -5.6736      1.00000
    268      -5.6603      1.00000
    269      -5.6163      1.00000
    270      -5.5466      1.00000
    271      -5.5057      1.00000
    272      -5.4671      1.00000
    273      -5.4454      1.00000
    274      -5.3936      1.00000
    275      -5.3170      1.00000
    276      -5.2845      1.00000
    277      -5.2589      1.00000
    278      -5.2246      1.00000
    279      -5.2058      1.00000
    280      -5.1753      1.00000
    281      -5.1327      1.00000
    282      -5.1261      1.00000
    283      -5.1036      1.00000
    284      -5.0683      1.00000
    285      -5.0509      1.00000
    286      -5.0286      1.00000
    287      -5.0014      1.00000
    288      -4.9725      1.00000
    289      -4.9335      1.00000
    290      -4.9110      1.00000
    291      -4.8905      1.00000
    292      -4.8492      1.00000
    293      -4.8437      1.00000
    294      -4.8047      1.00000
    295      -4.7835      1.00000
    296      -4.7446      1.00000
    297      -4.7151      1.00000
    298      -4.6921      1.00000
    299      -4.6841      1.00000
    300      -4.6514      1.00000
    301      -4.5862      1.00000
    302      -4.5783      1.00000
    303      -4.5718      1.00000
    304      -4.5360      1.00000
    305      -4.5099      1.00000
    306      -4.5047      1.00000
    307      -4.4662      1.00000
    308      -4.4599      1.00000
    309      -4.4412      1.00000
    310      -4.3947      1.00000
    311      -4.3664      1.00000
    312      -4.3627      1.00000
    313      -4.3448      1.00000
    314      -4.3253      1.00000
    315      -4.3132      1.00000
    316      -4.2639      1.00000
    317      -4.2262      1.00000
    318      -4.2048      1.00000
    319      -4.1393      1.00000
    320      -4.1166      1.00000
    321      -4.1129      1.00000
    322      -4.0870      1.00000
    323      -4.0527      1.00000
    324      -4.0461      1.00000
    325      -4.0310      1.00000
    326      -4.0097      1.00000
    327      -3.9937      1.00000
    328      -3.9734      1.00000
    329      -3.9594      1.00000
    330      -3.9520      1.00000
    331      -3.9135      1.00000
    332      -3.8950      1.00000
    333      -3.8749      1.00000
    334      -3.8607      1.00000
    335      -3.8179      1.00000
    336      -3.8039      1.00000
    337      -3.7671      1.00000
    338      -3.7552      1.00000
    339      -3.7187      1.00000
    340      -3.6819      1.00000
    341      -3.6496      1.00000
    342      -3.6255      1.00000
    343      -3.5899      1.00000
    344      -3.5856      1.00000
    345      -3.5487      1.00000
    346      -3.5344      1.00000
    347      -3.4860      1.00000
    348      -3.4668      1.00000
    349      -3.4332      1.00000
    350      -3.4280      1.00000
    351      -3.3956      1.00000
    352      -3.3610      1.00000
    353      -3.3260      1.00000
    354      -3.2833      1.00000
    355      -3.2605      1.00000
    356      -3.2161      1.00000
    357      -3.2026      1.00000
    358      -3.1619      1.00000
    359      -3.1400      1.00000
    360      -3.1062      1.00000
    361      -3.0902      1.00000
    362      -3.0713      1.00000
    363      -3.0317      1.00000
    364      -2.9902      1.00000
    365      -2.9580      1.00000
    366      -2.9221      1.00000
    367      -2.8887      1.00000
    368      -2.8804      1.00000
    369      -2.8350      1.00000
    370      -2.7986      1.00000
    371      -2.7281      1.00000
    372      -2.6885      1.00000
    373      -2.6081      1.00000
    374      -2.5095      1.00000
    375      -2.3831      1.00000
    376      -2.1795      1.00000
    377      -2.1496      1.00000
    378      -2.1461      1.00000
    379      -1.9899      1.00000
    380      -1.9537      1.00000
    381       0.3514      1.00000
    382       0.3939      1.00000
    383       0.4059      1.00000
    384       0.4220      1.00000
    385       0.5898      1.00000
    386       2.4809      0.00000
    387       3.6905      0.00000
    388       4.3804      0.00000
    389       4.4856      0.00000
    390       4.8896      0.00000
    391       4.9666      0.00000
    392       5.0584      0.00000
    393       5.0722      0.00000
    394       5.2677      0.00000
    395       5.4010      0.00000
    396       5.5530      0.00000
    397       5.5702      0.00000
    398       5.6896      0.00000
    399       5.7582      0.00000
    400       5.8187      0.00000
    401       5.8749      0.00000
    402       5.9644      0.00000
    403       5.9922      0.00000
    404       6.0328      0.00000
    405       6.0370      0.00000
    406       6.0849      0.00000
    407       6.2367      0.00000
    408       6.2792      0.00000
    409       6.3230      0.00000
    410       6.4178      0.00000
    411       6.5432      0.00000
    412       6.5576      0.00000
    413       6.6466      0.00000
    414       6.6899      0.00000
    415       6.7279      0.00000
    416       6.7782      0.00000
    417       6.8115      0.00000
    418       6.8444      0.00000
    419       6.8506      0.00000
    420       6.8788      0.00000
    421       6.9498      0.00000
    422       7.0004      0.00000
    423       7.0162      0.00000
    424       7.0490      0.00000
    425       7.0601      0.00000
    426       7.0872      0.00000
    427       7.1080      0.00000
    428       7.1204      0.00000
    429       7.1632      0.00000
    430       7.2196      0.00000
    431       7.2280      0.00000
    432       7.2541      0.00000
    433       7.2874      0.00000
    434       7.3143      0.00000
    435       7.3233      0.00000
    436       7.3438      0.00000
    437       7.3757      0.00000
    438       7.3954      0.00000
    439       7.4360      0.00000
    440       7.4566      0.00000
    441       7.4899      0.00000
    442       7.5370      0.00000
    443       7.5545      0.00000
    444       7.5788      0.00000
    445       7.6170      0.00000
    446       7.6513      0.00000
    447       7.6595      0.00000
    448       7.6913      0.00000
    449       7.7012      0.00000
    450       7.7208      0.00000
    451       7.7543      0.00000
    452       7.7996      0.00000
    453       7.8267      0.00000
    454       7.8430      0.00000
    455       7.8899      0.00000
    456       7.8999      0.00000
    457       7.9435      0.00000
    458       7.9666      0.00000
    459       7.9812      0.00000
    460       7.9897      0.00000
    461       8.0581      0.00000
    462       8.0622      0.00000
    463       8.0924      0.00000
    464       8.1089      0.00000
    465       8.1221      0.00000
    466       8.1612      0.00000
    467       8.2203      0.00000
    468       8.2395      0.00000
    469       8.2731      0.00000
    470       8.3243      0.00000
    471       8.3412      0.00000
    472       8.3689      0.00000
    473       8.3737      0.00000
    474       8.4227      0.00000
    475       8.4394      0.00000
    476       8.4774      0.00000
    477       8.5033      0.00000
    478       8.5315      0.00000
    479       8.5731      0.00000
    480       8.5890      0.00000
    481       8.6391      0.00000
    482       8.6683      0.00000
    483       8.7005      0.00000
    484       8.7263      0.00000
    485       8.7437      0.00000
    486       8.7820      0.00000
    487       8.8010      0.00000
    488       8.8257      0.00000
    489       8.8417      0.00000
    490       8.9465      0.00000
    491       8.9623      0.00000
    492       8.9989      0.00000
    493       9.0210      0.00000
    494       9.0426      0.00000
    495       9.0841      0.00000
    496       9.1000      0.00000
    497       9.1163      0.00000
    498       9.1511      0.00000
    499       9.1722      0.00000
    500       9.2082      0.00000
    501       9.2378      0.00000
    502       9.2652      0.00000
    503       9.3162      0.00000
    504       9.3183      0.00000
    505       9.3604      0.00000
    506       9.3968      0.00000
    507       9.4311      0.00000
    508       9.4657      0.00000
    509       9.4892      0.00000
    510       9.5138      0.00000
    511       9.5578      0.00000
    512       9.5730      0.00000
    513       9.6404      0.00000
    514       9.6859      0.00000
    515       9.6991      0.00000
    516       9.7333      0.00000
    517       9.7685      0.00000
    518       9.7936      0.00000
    519       9.8526      0.00000
    520       9.8788      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
-80.008  15.889 -16.210  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.001  -0.013   0.002  -0.000  -0.012
-16.210  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.708   0.018   0.008 -63.400   0.015
  0.048  -0.013   0.017   0.018 -72.652  -0.007   0.015 -63.353
 -0.017   0.002  -0.003   0.008  -0.007 -72.701   0.007  -0.006
 -0.010  -0.000  -0.002 -63.400   0.015   0.007 -55.338   0.013
  0.043  -0.012   0.007   0.015 -63.353  -0.006   0.013 -55.299
 -0.015   0.001  -0.004   0.007  -0.006 -63.394   0.006  -0.005
  0.001   0.004  -0.014   8.925   0.010   0.003   5.305   0.008
  0.054   0.010  -0.042   0.010   8.956  -0.005   0.008   5.323
 -0.005   0.003  -0.012   0.003  -0.005   8.930   0.003  -0.004
  0.008  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.016   0.048  -0.008  -0.001   0.042  -0.009
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.007   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.006  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.004   0.006   0.000
 -0.014   0.006  -0.014  -0.033  -0.001  -0.000  -0.033  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.004   0.001   0.001  -0.005  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.000  -0.001   0.002
  0.009  -0.008   0.007   0.022   0.012   0.002   0.018   0.013
 -0.002  -0.030   0.020   0.009   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.023   0.002  -0.004
  0.004   0.001   0.000   0.002   0.001  -0.003   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.012   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.003
  0.001   0.000  -0.003  -0.000   0.002   0.005  -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  -0.000  -0.001  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.005  -0.002  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.006   0.007  -0.002  -0.018   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.010  -0.007   0.011   0.005
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.008  -0.002
 -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.871 -16.227  -0.013   0.035  -0.016  -0.011   0.030
 15.871   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.657   0.004   0.006 -63.366   0.006
  0.035  -0.005  -0.021   0.004 -72.678  -0.002   0.006 -63.369
 -0.016   0.001  -0.002   0.006  -0.002 -72.654   0.005  -0.003
 -0.011   0.001  -0.005 -63.366   0.006   0.005 -55.312   0.007
  0.030  -0.003  -0.013   0.006 -63.369  -0.003   0.007 -55.302
 -0.014   0.001  -0.002   0.005  -0.003 -63.364   0.005  -0.004
 -0.004   0.002  -0.006   8.949  -0.025   0.004   5.344  -0.027
  0.009  -0.008   0.035  -0.025   8.791   0.010  -0.027   5.172
 -0.003   0.005  -0.010   0.004   0.010   8.953   0.004   0.011
  0.007  -0.002   0.001  -0.011  -0.002  -0.006  -0.010  -0.002
  0.006   0.013  -0.017   0.049  -0.015  -0.002   0.046  -0.013
 -0.009   0.048  -0.054  -0.002   0.035   0.008  -0.002   0.031
 -0.003  -0.006   0.007  -0.002  -0.010   0.048  -0.002  -0.008
  0.001  -0.001   0.001   0.005  -0.000  -0.011   0.005  -0.000
 -0.007   0.001   0.002   0.007  -0.000   0.004   0.005   0.000
  0.015  -0.006  -0.023  -0.028   0.008  -0.000  -0.024   0.006
  0.078  -0.022  -0.095  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010  -0.000   0.007  -0.029   0.000   0.005
 -0.002   0.001   0.002  -0.004  -0.000   0.007  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.036  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.142  -0.060   0.032   0.002  -0.013  -0.001   0.002  -0.015
  0.014   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.002  -0.001   0.001   0.022   0.016  -0.001   0.017   0.013
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.033
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001   0.001   0.000  -0.000   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.005   0.001
  0.006   0.001   0.002  -0.026  -0.036   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.077   0.002  -0.001  -0.087
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.010   0.002   0.004   0.011   0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.100  -0.001  -0.031  -0.144  -0.029   0.034   0.153   0.031  -0.001  -0.005  -0.001   0.002  -0.063  -0.222   0.026
  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  -0.031   0.000   2.015   0.048   0.001  -0.035  -0.051  -0.001   0.002   0.001   0.000  -0.025   0.076  -0.031  -0.018
  0.001  -0.144   0.002   0.048   2.450  -0.016  -0.051  -0.499   0.017   0.001   0.013  -0.000  -0.007  -0.071  -0.121  -0.008
  0.000  -0.029  -0.000   0.001  -0.016   2.012  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.013  -0.017   0.029   0.056
 -0.000   0.034  -0.000  -0.035  -0.051  -0.001   0.061   0.054   0.002  -0.002  -0.001  -0.000   0.028  -0.083   0.034   0.020
 -0.001   0.153  -0.002  -0.051  -0.499   0.017   0.054   0.557  -0.018  -0.001  -0.014   0.000   0.007   0.077   0.132   0.009
 -0.000   0.031   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.059  -0.000   0.000  -0.002   0.014   0.018  -0.031  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.007  -0.013   0.028   0.007   0.014  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.063   0.000   0.076  -0.071  -0.017  -0.083   0.077   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.015   0.005
 -0.000  -0.222   0.000  -0.031  -0.121   0.029   0.034   0.132  -0.031  -0.001  -0.003   0.001   0.000  -0.015   1.950   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.056   0.020   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.005  -0.000   0.002  -0.005  -0.024  -0.002   0.005   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.007   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.005  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.002
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.002  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.006  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -0.005
  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  -0.002   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  -0.000  -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  -0.001  -0.001  -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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.345  -0.000   0.039   0.376   0.000  -0.001  -0.010  -0.000  -0.003   0.069   0.221  -0.031
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.047  -0.015   0.000
 -0.000  -0.345   0.001   0.016   0.137   0.003  -0.019  -0.159  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.000  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.005  -0.046
 -0.000   0.039  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.052   0.016  -0.000
  0.000   0.376  -0.001  -0.019  -0.159  -0.002   0.023   0.185   0.001  -0.001  -0.005  -0.000  -0.000   0.031   0.130  -0.006
 -0.000   0.000   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.005   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.005   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.069  -0.000  -0.047  -0.028  -0.002   0.052   0.031   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.003
  0.001   0.221  -0.002  -0.015  -0.119  -0.005   0.016   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.044  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.003  -0.008  -0.005
 -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -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   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.014   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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      0.2432: real time      0.2438
    STRESS:  cpu time      2.6703: real time      2.6766
    FORCOR:  cpu time      0.3923: real time      0.3932
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1029.69381  1029.69381  1029.69381
  Ewald    -326.68716 -1045.81144 -6673.63388   485.76601  -269.90998  -433.38342
  Hartree 22610.89895 21964.37024 17160.44877   425.30748  -253.37585  -390.63924
  E(xc)   -4579.34599 -4579.81363 -4579.69478     0.51382     0.04428     0.26272
  Local  -37718.28596-36339.54793-25894.01126  -922.29356   523.44422   823.85496
  n-local   431.66628   435.13650   419.25627    -3.65941    -1.41057    -4.00975
  augment  3758.07994  3755.96498  3753.28588     2.35695    -0.16121     0.50633
  Kinetic 14794.27151 14780.24154 14784.50558    12.09871     1.35064     3.49156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.29138     0.23406    -0.14960     0.09000    -0.01847     0.08316
  in kB       0.21000     0.16869    -0.10782     0.06486    -0.01331     0.05994
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.03
      direct lattice vectors                 reciprocal lattice vectors
    13.883886431  0.030328832  0.082488983     0.071939315  0.041431064 -0.000652586
    -6.917157054 12.010623087 -0.004047081    -0.000179820  0.083155961 -0.000308229
     0.092247053  0.049553790 13.315121293    -0.000445728 -0.000231396  0.075106532

  length of vectors
    13.884164602 13.860091812 13.315533041     0.083019419  0.083156727  0.075108211


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.666E+03 0.459E+03 -.975E+03   -.666E+03 -.458E+03 0.983E+03   -.169E+00 -.832E+00 -.828E+01
   0.104E+03 -.221E+03 -.256E+03   -.936E+02 0.222E+03 0.255E+03   -.990E+01 -.725E+00 0.799E+00
   -.124E+03 -.236E+03 -.265E+03   0.129E+03 0.244E+03 0.267E+03   -.456E+01 -.789E+01 -.165E+01
   -.248E+03 0.124E+03 -.236E+03   0.241E+03 -.133E+03 0.238E+03   0.640E+01 0.896E+01 -.287E+01
   -.297E+03 -.289E+02 -.303E+03   0.286E+03 0.291E+02 0.300E+03   0.109E+02 -.178E+00 0.320E+01
   0.295E+03 -.584E+02 0.285E+03   -.304E+03 0.588E+02 -.287E+03   0.900E+01 -.389E+00 0.247E+01
   0.165E+03 -.327E+02 0.265E+03   -.173E+03 0.331E+02 -.266E+03   0.889E+01 -.454E+00 0.999E+00
   0.188E+03 0.277E+03 0.315E+03   -.182E+03 -.267E+03 -.311E+03   -.602E+01 -.963E+01 -.421E+01
   0.726E+02 0.168E+03 0.244E+03   -.684E+02 -.158E+03 -.243E+03   -.412E+01 -.989E+01 -.802E+00
   -.148E+03 -.222E+03 -.190E+03   0.142E+03 0.231E+03 0.191E+03   0.602E+01 -.842E+01 -.146E+01
   0.292E+03 0.105E+03 -.216E+03   -.289E+03 -.106E+03 0.218E+03   -.377E+01 0.454E+00 -.240E+01
   -.113E+03 -.259E+03 0.217E+03   0.118E+03 0.255E+03 -.222E+03   -.439E+01 0.371E+01 0.461E+01
   0.287E+03 -.654E+02 -.217E+03   -.286E+03 0.594E+02 0.219E+03   -.107E+01 0.597E+01 -.243E+01
   -.142E+02 -.334E+03 0.263E+03   0.316E+01 0.335E+03 -.267E+03   0.110E+02 -.133E+01 0.382E+01
   -.145E+03 -.259E+03 0.228E+03   0.155E+03 0.254E+03 -.234E+03   -.945E+01 0.404E+01 0.630E+01
   0.181E+03 -.968E+02 0.261E+03   -.192E+03 0.101E+03 -.266E+03   0.103E+02 -.441E+01 0.480E+01
   0.170E+03 -.144E+02 0.269E+03   -.170E+03 0.190E+02 -.271E+03   0.696E-02 -.458E+01 0.198E+01
   0.274E+02 -.571E+02 -.203E+03   -.307E+02 0.522E+02 0.208E+03   0.328E+01 0.492E+01 -.488E+01
   -.109E+03 0.179E+03 -.188E+03   0.108E+03 -.175E+03 0.187E+03   0.889E+00 -.375E+01 0.527E+00
   0.636E+02 -.346E+03 -.772E+01   -.619E+02 0.358E+03 0.128E+02   -.165E+01 -.114E+02 -.511E+01
   0.830E+02 0.198E+03 0.175E+03   -.819E+02 -.198E+03 -.176E+03   -.110E+01 0.412E+00 0.726E+00
   -.234E+03 0.457E+02 0.118E+03   0.233E+03 -.413E+02 -.119E+03   0.115E+01 -.443E+01 0.108E+01
   0.347E+01 -.197E+03 -.239E+03   -.253E+01 0.208E+03 0.245E+03   -.937E+00 -.108E+02 -.541E+01
   0.808E+01 0.133E+03 0.999E+02   -.921E+01 -.126E+03 -.963E+02   0.120E+01 -.652E+01 -.373E+01
   -.109E+03 0.748E+01 -.932E+02   0.107E+03 -.394E+01 0.904E+02   0.223E+01 -.367E+01 0.296E+01
   -.115E+02 -.852E+02 0.710E+02   0.101E+02 0.866E+02 -.694E+02   0.149E+01 -.149E+01 -.167E+01
   0.154E+02 0.111E+03 0.851E+02   -.185E+02 -.110E+03 -.838E+02   0.336E+01 -.138E+01 -.131E+01
   -.114E+03 0.895E+02 0.132E+03   0.117E+03 -.840E+02 -.130E+03   -.252E+01 -.581E+01 -.284E+01
   -.144E+03 0.841E+02 -.104E+02   0.140E+03 -.829E+02 0.668E+01   0.445E+01 -.127E+01 0.387E+01
   -.113E+03 0.495E+02 -.951E+02   0.107E+03 -.455E+02 0.911E+02   0.562E+01 -.415E+01 0.425E+01
   0.900E+02 -.131E+02 0.988E+02   -.898E+02 0.127E+02 -.983E+02   -.202E+00 0.440E+00 -.577E+00
   -.141E+03 -.343E+02 0.751E+02   0.141E+03 0.310E+02 -.730E+02   0.371E-01 0.344E+01 -.219E+01
   0.130E+03 0.110E+03 -.872E+02   -.130E+03 -.112E+03 0.851E+02   0.517E+00 0.221E+01 0.225E+01
   0.378E+02 -.622E+02 -.101E+03   -.385E+02 0.630E+02 0.101E+03   0.758E+00 -.881E+00 -.436E-01
   -.356E+01 0.241E+02 -.105E+03   0.725E+01 -.233E+02 0.104E+03   -.385E+01 -.864E+00 0.113E+01
   -.138E+03 -.527E+02 0.916E+02   0.138E+03 0.471E+02 -.888E+02   0.143E-01 0.588E+01 -.283E+01
   0.925E+02 0.125E+03 -.686E+02   -.897E+02 -.127E+03 0.669E+02   -.296E+01 0.182E+01 0.185E+01
   -.140E+03 0.875E+02 -.329E+03   0.156E+03 -.704E+02 0.355E+03   -.160E+02 -.171E+02 -.269E+02
   0.564E+02 0.210E+03 -.354E+03   -.483E+02 -.205E+03 0.385E+03   -.809E+01 -.477E+01 -.310E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.151E+02 -.926E+01
   -.117E+03 0.165E+02 0.320E+03   0.115E+03 0.109E+02 -.344E+03   0.202E+01 -.275E+02 0.243E+02
   0.202E+03 -.203E+03 0.347E+03   -.211E+03 0.222E+03 -.361E+03   0.937E+01 -.191E+02 0.143E+02
   0.953E+02 -.271E+03 -.309E+03   -.108E+03 0.288E+03 0.320E+03   0.126E+02 -.166E+02 -.115E+02
   -.242E+03 -.538E+02 0.339E+03   0.238E+03 0.807E+02 -.361E+03   0.434E+01 -.270E+02 0.219E+02
   -.121E+03 -.192E+03 -.241E+03   0.973E+02 0.208E+03 0.257E+03   0.238E+02 -.160E+02 -.158E+02
   0.137E+03 -.142E+03 0.184E+03   -.162E+03 0.133E+03 -.193E+03   0.249E+02 0.945E+01 0.877E+01
   0.141E+03 -.222E+03 0.322E+03   -.149E+03 0.240E+03 -.335E+03   0.787E+01 -.185E+02 0.131E+02
   -.326E+02 0.187E+03 -.329E+03   0.406E+02 -.176E+03 0.359E+03   -.799E+01 -.112E+02 -.298E+02
   -.127E+03 0.177E+02 0.322E+03   0.128E+03 0.438E+01 -.347E+03   -.841E+00 -.222E+02 0.254E+02
   0.354E+02 0.155E+03 0.159E+00   -.564E+02 -.141E+03 0.184E+02   0.210E+02 -.143E+02 -.186E+02
   -.137E+03 0.934E+02 0.327E+03   0.124E+03 -.951E+02 -.357E+03   0.131E+02 0.175E+01 0.296E+02
   0.448E+02 0.107E+03 -.313E+03   -.646E+02 -.904E+02 0.339E+03   0.198E+02 -.167E+02 -.264E+02
   0.717E+02 0.169E+03 0.326E+03   -.519E+02 -.175E+03 -.353E+03   -.198E+02 0.592E+01 0.269E+02
   0.167E+03 0.302E+02 -.270E+03   -.167E+03 -.527E+02 0.287E+03   -.114E+00 0.225E+02 -.175E+02
   -.196E+03 0.858E+02 0.341E+03   0.182E+03 -.882E+02 -.371E+03   0.137E+02 0.243E+01 0.300E+02
   -.202E+03 -.411E+03 0.777E+02   0.211E+03 0.431E+03 -.833E+02   -.946E+01 -.203E+02 0.566E+01
   0.814E+02 -.416E+03 0.591E+02   -.681E+02 0.435E+03 -.820E+02   -.133E+02 -.193E+02 0.231E+02
   0.353E+03 0.291E+02 -.925E+02   -.380E+03 -.900E+01 0.951E+02   0.266E+02 -.201E+02 -.258E+01
   -.180E+03 0.285E+03 0.249E+02   0.200E+03 -.318E+03 -.294E+02   -.199E+02 0.324E+02 0.449E+01
   -.135E+03 -.467E+03 0.461E+02   0.137E+03 0.493E+03 -.504E+02   -.239E+01 -.254E+02 0.433E+01
   0.470E+03 -.166E+03 -.820E+02   -.493E+03 0.179E+03 0.887E+02   0.226E+02 -.131E+02 -.676E+01
   -.279E+03 0.287E+03 0.766E+02   0.299E+03 -.318E+03 -.786E+02   -.202E+02 0.306E+02 0.197E+01
   0.385E+03 -.121E+03 -.647E+02   -.409E+03 0.133E+03 0.685E+02   0.241E+02 -.112E+02 -.384E+01
   -.157E+03 0.312E+03 -.533E+02   0.156E+03 -.347E+03 0.473E+02   0.651E+00 0.345E+02 0.604E+01
   0.218E+03 -.375E+03 0.758E+01   -.228E+03 0.393E+03 -.756E+01   0.101E+02 -.188E+02 -.229E-01
   -.455E+03 0.104E+03 -.137E+03   0.479E+03 -.110E+03 0.146E+03   -.244E+02 0.666E+01 -.985E+01
   0.266E+03 -.210E+03 -.158E+02   -.265E+03 0.240E+03 0.290E+02   -.139E+01 -.301E+02 -.133E+02
   0.182E+03 -.497E+03 0.639E+02   -.192E+03 0.516E+03 -.640E+02   0.106E+02 -.191E+02 0.751E-01
   -.323E+03 -.755E+02 -.866E+02   0.356E+03 0.827E+02 0.104E+03   -.332E+02 -.728E+01 -.173E+02
   -.404E+03 0.484E+02 -.198E+03   0.433E+03 -.346E+02 0.208E+03   -.293E+02 -.139E+02 -.996E+01
   0.173E+03 0.400E+03 0.210E+03   -.201E+03 -.419E+03 -.222E+03   0.286E+02 0.182E+02 0.111E+02
   0.208E+03 0.317E+03 0.106E+03   -.241E+03 -.329E+03 -.109E+03   0.323E+02 0.122E+02 0.303E+01
   0.765E+02 0.301E+03 0.979E+02   -.102E+03 -.323E+03 -.103E+03   0.252E+02 0.220E+02 0.518E+01
   -.608E+02 -.810E+02 -.367E+03   0.390E+02 0.835E+02 0.394E+03   0.218E+02 -.254E+01 -.267E+02
   -.107E+02 -.178E+03 -.419E+03   0.215E+02 0.182E+03 0.446E+03   -.108E+02 -.405E+01 -.264E+02
   0.222E+03 0.783E+02 -.343E+03   -.221E+03 -.101E+03 0.371E+03   -.165E+01 0.228E+02 -.277E+02
   0.179E+03 0.288E+03 0.280E+03   -.166E+03 -.307E+03 -.297E+03   -.129E+02 0.196E+02 0.172E+02
   -.167E+03 -.144E+03 0.317E+03   0.187E+03 0.133E+03 -.344E+03   -.205E+02 0.118E+02 0.269E+02
   0.202E+03 0.736E+02 -.328E+03   -.201E+03 -.974E+02 0.356E+03   -.387E+00 0.239E+02 -.287E+02
   0.147E+02 0.146E+03 0.323E+03   0.689E+01 -.156E+03 -.345E+03   -.217E+02 0.101E+02 0.227E+02
   0.429E+02 -.321E+02 -.380E+03   -.398E+02 0.105E+02 0.405E+03   -.313E+01 0.216E+02 -.253E+02
   -.127E+03 -.113E+02 0.284E+03   0.121E+03 0.348E+02 -.305E+03   0.551E+01 -.236E+02 0.211E+02
   -.129E+03 -.132E+03 0.338E+03   0.149E+03 0.118E+03 -.366E+03   -.202E+02 0.145E+02 0.278E+02
   -.130E+03 -.708E+02 -.481E+03   0.139E+03 0.689E+02 0.506E+03   -.921E+01 0.190E+01 -.246E+02
   0.182E+03 0.231E+03 0.274E+03   -.171E+03 -.249E+03 -.292E+03   -.109E+02 0.182E+02 0.185E+02
   0.149E+03 0.590E+02 0.499E+03   -.154E+03 -.679E+02 -.525E+03   0.442E+01 0.898E+01 0.259E+02
   -.276E+03 0.488E+02 -.265E+03   0.282E+03 -.696E+02 0.288E+03   -.592E+01 0.209E+02 -.227E+02
   0.126E+03 0.725E+02 0.488E+03   -.131E+03 -.793E+02 -.513E+03   0.592E+01 0.675E+01 0.257E+02
   0.381E+02 -.123E+03 0.377E+03   -.529E+02 0.109E+03 -.404E+03   0.148E+02 0.144E+02 0.277E+02
   -.988E+02 0.124E+03 -.263E+03   0.119E+03 -.110E+03 0.278E+03   -.203E+02 -.146E+02 -.154E+02
   -.313E+03 -.275E+02 -.318E+03   0.324E+03 0.857E+01 0.341E+03   -.104E+02 0.190E+02 -.230E+02
   0.144E+02 -.560E+02 0.660E+02   -.951E+01 0.473E+02 -.424E+02   -.493E+01 0.874E+01 -.236E+02
   0.516E+02 -.249E+02 0.271E+02   -.459E+02 0.159E+02 -.302E+02   -.576E+01 0.898E+01 0.311E+01
   0.207E+03 0.246E+03 0.453E+02   -.220E+03 -.256E+03 -.191E+02   0.138E+02 0.996E+01 -.263E+02
   -.270E+03 -.623E+02 -.214E+02   0.279E+03 0.690E+02 -.592E+01   -.915E+01 -.683E+01 0.275E+02
   0.191E+03 0.184E+03 0.703E+02   -.200E+03 -.189E+03 -.453E+02   0.933E+01 0.445E+01 -.251E+02
   -.437E+02 0.194E+03 0.797E+02   0.369E+02 -.205E+03 -.551E+02   0.686E+01 0.109E+02 -.247E+02
   -.246E+03 -.425E+02 0.483E+02   0.268E+03 0.439E+02 -.283E+02   -.222E+02 -.141E+01 -.201E+02
   -.243E+03 -.618E+02 -.476E+02   0.250E+03 0.662E+02 0.188E+02   -.747E+01 -.439E+01 0.289E+02
   -.885E+01 -.198E+02 -.206E+01   0.141E+02 0.102E+02 0.275E+01   -.524E+01 0.974E+01 -.655E+00
   0.162E+03 0.603E+02 -.517E+02   -.155E+03 -.612E+02 0.251E+02   -.728E+01 0.836E+00 0.267E+02
   -.204E+03 0.300E+03 -.105E+02   0.219E+03 -.314E+03 0.114E+02   -.146E+02 0.132E+02 -.887E+00
   0.168E+03 0.666E+02 -.481E+02   -.163E+03 -.685E+02 0.229E+02   -.476E+01 0.187E+01 0.252E+02
   0.371E+02 -.100E+03 -.555E+02   -.350E+02 0.102E+03 0.309E+02   -.209E+01 -.112E+01 0.246E+02
   -.134E+03 0.265E+03 -.537E+02   0.141E+03 -.287E+03 0.327E+02   -.636E+01 0.223E+02 0.211E+02
   -.222E+03 0.274E+03 -.167E+02   0.234E+03 -.290E+03 0.163E+02   -.117E+02 0.165E+02 0.450E+00
   -.119E+03 -.132E+03 0.861E+02   0.118E+03 0.127E+03 -.599E+02   0.113E+01 0.541E+01 -.263E+02
   -.726E+02 -.141E+03 -.938E+02   0.731E+02 0.148E+03 0.719E+02   -.515E+00 -.698E+01 0.219E+02
   -.124E+03 -.125E+03 0.556E+02   0.123E+03 0.122E+03 -.272E+02   0.903E+00 0.285E+01 -.286E+02
 -----------------------------------------------------------------------------------------------
   -.251E+01 0.238E+02 0.134E+01   0.119E-11 -.115E-11 -.152E-11   0.267E+01 -.240E+02 -.179E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19045      9.42652     13.21557        -0.009743     -0.015292      0.019516
     -1.49626     10.52072     10.47100         0.011571     -0.002599      0.000641
      5.38874      6.66792      6.05446         0.021497      0.011568      0.020062
      1.78717      5.44370     10.33430         0.013379     -0.018051      0.028071
      8.57410      1.54166      6.11171         0.007445     -0.014433      0.012342
     -1.42590     10.73961      7.30619         0.015042     -0.002886     -0.039039
      5.38417      6.62677      2.87239         0.010423      0.014698      0.016745
      1.55065      5.48114      7.22687        -0.005187     -0.006334     -0.008329
      8.53102      1.39344      3.00568        -0.008467     -0.018524     -0.038364
     -1.42976      2.69209      1.58394        -0.010795      0.019067      0.012628
     -1.38673      5.42999     10.47777        -0.010585     -0.026952     -0.011585
      3.00926      8.22199      7.15234        -0.000145      0.010895     -0.061187
      5.42691      1.56123      6.23466        -0.017089     -0.000971     -0.011552
     10.89710      0.19893     11.77943         0.003136     -0.004463     -0.017845
     10.02617      4.15563      2.78490        -0.057150      0.000083     -0.006900
     -2.91105      8.11701      7.14417        -0.026185      0.041186      0.024469
      4.07295      3.92518      2.79413        -0.008065     -0.030689     -0.034012
      5.29209      9.39976      1.66335        -0.041932     -0.000060     -0.043807
     -3.66955     11.91116      1.53340         0.007460      0.014693     -0.004281
      1.49596     10.81451     10.63426         0.015124     -0.003681     -0.003428
      8.52729      9.29589     11.82959        -0.028094     -0.003982     -0.014742
      1.74685      2.77579     11.74505        -0.041194     -0.005780      0.008779
      8.42507      6.71680      6.23423         0.008108     -0.074839      0.062583
     -1.49692      5.34737      7.29267         0.006340      0.004710      0.030174
      8.45346      9.31371      1.63439         0.037208      0.029548      0.002042
     -3.75444     12.00887     11.71311        -0.004735      0.017280     -0.007823
      5.49014      1.21520      3.01705         0.014121     -0.028279     -0.021869
      5.44686      9.44482     11.75132         0.028313     -0.038868     -0.023310
      3.17425      8.15621     10.38648        -0.018801      0.008933     -0.010695
     10.12424      4.11924      6.04531        -0.011138      0.012831      0.071845
     -1.26510      2.65251     11.68176         0.015950      0.027209     -0.025691
      1.57674     10.89081      7.37951         0.008795     -0.023259      0.020427
     -3.00480      7.96867     10.40008        -0.005633     -0.009597     -0.001022
      1.59949      2.55195      1.66400         0.007233     -0.028484     -0.021082
     10.86386      0.12897      1.71400         0.020258     -0.017187      0.006741
      8.38031      6.71439      2.96286        -0.012310      0.009059      0.067410
      3.82810      4.10852      6.02453         0.007196      0.017605      0.010697
     11.66486      1.26557      2.32033        -0.011273     -0.003727      0.011713
     -2.23313      9.16506     11.05163        -0.015626     -0.011147      0.022254
      0.27220      5.84501     10.62729        -0.021204      0.003652      0.016849
     -1.91846      6.66362      6.71306         0.012425     -0.005805     -0.029020
      1.82463      6.98527      6.82520         0.013707      0.041078     -0.014546
      7.10153      1.99749      6.45856         0.009186      0.009555      0.032062
      4.94178     10.77708     11.27270        -0.019548      0.009559     -0.028125
      7.02848      9.67769      1.98010        -0.021674      0.010798      0.041136
     -4.80676     10.91062     11.54502        -0.018316     -0.025009     -0.002732
      8.85659      2.87767      2.58014         0.009240     -0.010103     -0.026932
      4.55440      5.32241      6.62986        -0.005924     -0.019117      0.004255
      5.06274      2.53057      2.37587         0.002384     -0.021476     -0.037350
      2.26373      9.19477     11.02987        -0.002907      0.010864      0.038264
      0.16832     10.82779      6.76034        -0.017178      0.005732     -0.004379
      9.25913      5.16778      6.68282         0.014463     -0.018298     -0.007388
      0.14273      2.57435     11.07727         0.000406      0.005400     -0.006572
      2.17208      1.16698      2.00729         0.019353     -0.011704      0.045342
      6.98408      6.66838      2.33097         0.021292      0.012832     -0.027275
     11.52876      4.06536      2.05587         0.035344     -0.001786     -0.012331
     -2.56016     11.73489     10.76992         0.024057      0.008239     -0.003702
     -1.88207      4.01020     11.33837        -0.004006      0.044470     -0.018421
     -2.27761      4.17272      6.55735        -0.010967     -0.013652     -0.031599
      4.49654      7.93808      6.38059         0.016810     -0.021695      0.019381
      4.88802      0.17292      7.06977        -0.007974     -0.010180      0.008932
      4.61772      8.28427     11.02492         0.030774      0.028912      0.031500
      4.74938      8.02142      2.48196        -0.004594      0.014820     -0.017790
      4.74248      0.03572      2.40663        -0.021283     -0.009301      0.005863
     -4.50273      7.96478      6.64526         0.026799      0.014861      0.002039
      2.40214      4.22707     11.13407         0.003814     -0.001852      0.008177
      2.44263      3.64009      2.30982        -0.001030      0.023943     -0.018261
      9.33276      0.08265     11.19744        -0.011394     -0.000334      0.000370
      8.96367      8.14601      2.57296        -0.002723     -0.042759      0.036228
      9.08764      0.27746      7.03411        -0.002421     -0.003320     -0.002148
      2.31375      4.33641      6.31488         0.026842     -0.019452     -0.030945
     -4.47149      8.13644     10.78178        -0.012935      0.020721      0.010699
      9.37837      0.26162      2.17365        -0.042840      0.034808      0.026315
      0.19509      2.64519      2.22093        -0.033452      0.012957      0.023046
     -0.12321     10.72198     11.20573        -0.013948      0.007571      0.029941
     -2.45837      6.69883     11.01737         0.028250     -0.028303      0.021675
     -0.02474      5.04266      6.95164        -0.022263     -0.005122     -0.022716
      2.43968      9.83094      6.73435        -0.013288      0.002899     -0.019525
      4.31303      2.84983      6.70687        -0.017479      0.023411     -0.005005
      6.87091      9.18573     11.30610        -0.015862      0.018742      0.001323
      4.45579     10.80675      2.22928         0.027346     -0.019068      0.023378
      2.62065      1.33375     11.28653        -0.005926      0.004210     -0.038408
      9.26378      5.68804      2.32205         0.019215     -0.002180     -0.034742
      6.80279      6.62624      6.75954        -0.020582     -0.000818      0.006448
      6.98201      0.96940      2.68033         0.038017      0.019174     -0.027210
     -2.08891      9.50910      6.57492         0.010291      0.018171     -0.006367
      2.74990      6.74523     10.77394         0.005114      0.029316      0.007418
      4.71961      5.36947      2.17685         0.007973     -0.021247     -0.041628
     11.76284      1.57911     11.16186        -0.009358     -0.035909     -0.020329
     -4.46351     10.39627      1.85984         0.001689      0.025283      0.015513
      9.68609      2.70766      6.49877         0.013139      0.021129     -0.001561
     -1.17207      2.47708     13.18502         0.017470     -0.019217      0.038821
     -1.33365     10.42204      8.89237         0.005053     -0.008461      0.017955
     -1.75386      5.16789      8.76259         0.012990      0.008744     -0.029777
      3.30325      8.31734      8.90252        -0.018521     -0.004272      0.064385
      5.27955      1.24816      4.51150         0.025488      0.029549      0.006929
      5.29135      9.22972     13.23694         0.007214      0.029067      0.009473
     -3.23040     12.01802     13.14202        -0.006233      0.024125      0.034533
     10.23768      4.22452      4.56204        -0.021104     -0.003584      0.006011
      5.50641      6.42273      4.46250         0.001710      0.014352      0.033892
     -2.80218      7.99914      8.91266         0.020469      0.007043     -0.024514
      1.97787      5.19529      8.74161         0.000698      0.001877     -0.005685
      4.01526      4.01300      4.53869         0.020923     -0.006994     -0.022644
     10.90837      0.15974      0.20584         0.018958     -0.010022     -0.002330
      8.57488      8.81424      0.20289        -0.014880     -0.006718      0.000262
      8.80155      1.12029      4.57888        -0.017623      0.010225     -0.024025
      1.51821     10.74156      8.87167        -0.002701     -0.004365     -0.012774
      1.62318      2.73992      0.15583        -0.000830     -0.029762      0.005280
      8.36788      6.64140      4.45355        -0.000386     -0.015487     -0.057512
 -----------------------------------------------------------------------------------
    total drift:                                0.155714     -0.277859     -0.449158


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13537183 eV

  energy  without entropy=    -1006.13537183  energy(sigma->0) =    -1006.13537183
 
 d Force = 0.1723252E-02[ 0.146E-02, 0.199E-02]  d Energy = 0.1701352E-02 0.219E-04
 d Force = 0.1077508E+02[ 0.108E+02, 0.108E+02]  d Ewald  = 0.1201727E+02-0.124E+01


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


    POTLOK:  cpu time      2.2755: real time      2.2809


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


 stress matrix after NEB project (eV)
      0.29138      0.09008      0.08316
      0.09000      0.23406     -0.01688
      0.08391     -0.01847     -0.14960
  FORCES: max atom, RMS     0.097894    0.037386
  FORCE total and by dimension    0.390326    0.074839
  Stress total and by dimension    0.439166    0.291379
 Conjugate gradient step on ions:
 trial-energy change:   -0.001701  1 .order   -0.001784   -0.002052   -0.001515
  (g-gl).g = 0.109E-01      g.g   = 0.112E-01  gl.gl    = 0.695E-02
 g(Force)  = 0.110E-01   g(Stress)= 0.201E-03 ortho     = 0.442E-04
 gamma     =   1.56899
 trial     =   0.18271
 opt step  =   0.69903  (harmonic =   0.69903) maximal distance =0.00589288
 next E    = -1006.137595   (d E  =  -0.00392)


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0020: real time      0.0021
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      43068.80 KBytes
  max/ min on nodes  :       1531.73        928.69

    ORTHCH:  cpu time      0.1726: real time      0.1730
    POTLOK:  cpu time      2.6476: real time      2.6539
    EDDIAG:  cpu time      0.4854: real time      0.4865
     LOOP+:  cpu time    242.3102: real time    242.9118


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.5697: real time      2.5757
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5776: real time      2.5836

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.2202517E-01  (-0.6847888E+00)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979509 magnetization      -0.0059348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61710.11660918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59009391
  PAW double counting   =     84694.39717340   -92127.95938579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.45339111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.11334676 eV

  energy without entropy =    -1006.11334676  energy(sigma->0) =    -1006.11334676


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




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


    TRIAL :  cpu time      2.9280: real time      2.9349
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9293: real time      2.9362

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.2387385E-01  (-0.2387385E-01)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979509 magnetization      -0.0059348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61710.11660918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59009391
  PAW double counting   =     84694.39717340   -92127.95938579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.47726496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13722061 eV

  energy without entropy =    -1006.13722061  energy(sigma->0) =    -1006.13722061


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




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


    TRIAL :  cpu time      3.0874: real time      3.0947
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0885: real time      3.0961

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1688273E-02  (-0.1688272E-02)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979509 magnetization      -0.0059348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61710.11660918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59009391
  PAW double counting   =     84694.39717340   -92127.95938579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.47895323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13890889 eV

  energy without entropy =    -1006.13890889  energy(sigma->0) =    -1006.13890889


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0887: real time      3.0960
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0896: real time      3.0973

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1108618E-03  (-0.1108638E-03)
 number of electron     771.0000181 magnetization       1.0000001
 augmentation part      164.1979509 magnetization      -0.0059348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61710.11660918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59009391
  PAW double counting   =     84694.39717340   -92127.95938579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.47906409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13901975 eV

  energy without entropy =    -1006.13901975  energy(sigma->0) =    -1006.13901975


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1039: real time      3.1112
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      3.2699: real time      3.2778

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.2636958E-04  (-0.2636883E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1970857 magnetization      -0.0062817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61710.11660918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59009391
  PAW double counting   =     84694.39717340   -92127.95938579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21600.47909046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13904612 eV

  energy without entropy =    -1006.13904612  energy(sigma->0) =    -1006.13904612


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.7776: real time      1.7818
    TRIAL :  cpu time      1.7971: real time      1.8016
    CORREC:  cpu time      3.0823: real time      3.0898
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2630: real time      7.2811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4684801E-02  (-0.2840661E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2013703 magnetization      -0.0062338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61696.83614412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94689244
  PAW double counting   =     84696.55814916   -92130.51536819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.71666260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13436132 eV

  energy without entropy =    -1006.13436132  energy(sigma->0) =    -1006.13436132


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4976: real time      0.4988
    SETDIJ:  cpu time      1.8651: real time      1.8695
    TRIAL :  cpu time      1.6954: real time      1.6996
    CORREC:  cpu time      3.2441: real time      3.2520
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4412: real time      7.4597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2779671E-03  (-0.1738102E-02)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2062868 magnetization      -0.0066013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61697.96700659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.99952945
  PAW double counting   =     84696.82544809   -92131.13294915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21611.28843309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13463928 eV

  energy without entropy =    -1006.13463928  energy(sigma->0) =    -1006.13463928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4527
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.7750: real time      1.7794
    CORREC:  cpu time      3.1367: real time      3.1443
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3624: real time      7.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611802E-02  (-0.2293650E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2100508 magnetization      -0.0064184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.75315944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30115211
  PAW double counting   =     84688.36027564   -92122.13251363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.34077777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13625109 eV

  energy without entropy =    -1006.13625109  energy(sigma->0) =    -1006.13625109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4259
    SETDIJ:  cpu time      1.8901: real time      1.8945
    TRIAL :  cpu time      1.8087: real time      1.8132
    CORREC:  cpu time      3.1543: real time      3.1620
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.4450: real time      7.4635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496311E-03  (-0.1760169E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2149367 magnetization      -0.0061240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.47748350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34363851
  PAW double counting   =     84687.30812116   -92121.13138783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.60816106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13650072 eV

  energy without entropy =    -1006.13650072  energy(sigma->0) =    -1006.13650072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.8668: real time      1.8712
    TRIAL :  cpu time      1.7350: real time      1.7394
    CORREC:  cpu time      3.1636: real time      3.1713
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3608: real time      7.3788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1756717E-03  (-0.2201955E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2179993 magnetization      -0.0059854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.68215740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35117565
  PAW double counting   =     84687.09607114   -92121.05851026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27202752
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13667639 eV

  energy without entropy =    -1006.13667639  energy(sigma->0) =    -1006.13667639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5081: real time      0.5093
    SETDIJ:  cpu time      1.8795: real time      1.8839
    TRIAL :  cpu time      1.6967: real time      1.7009
    CORREC:  cpu time      3.5074: real time      3.5189
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.7310: real time      7.7529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119490E-03  (-0.1370631E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2173180 magnetization      -0.0060637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.29604293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32278545
  PAW double counting   =     84687.23811423   -92121.21987304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.61064405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13688834 eV

  energy without entropy =    -1006.13688834  energy(sigma->0) =    -1006.13688834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4342
    SETDIJ:  cpu time      1.8664: real time      1.8708
    TRIAL :  cpu time      1.7750: real time      1.7794
    CORREC:  cpu time      3.1348: real time      3.1425
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3474: real time      7.3655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9587506E-04  (-0.7876012E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2114387 magnetization      -0.0062424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.26217159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31168679
  PAW double counting   =     84687.90607412   -92121.92664521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.59470032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13698421 eV

  energy without entropy =    -1006.13698421  energy(sigma->0) =    -1006.13698421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8510: real time      1.8553
    TRIAL :  cpu time      1.7264: real time      1.7307
    CORREC:  cpu time      3.1126: real time      3.1202
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.2590: real time      7.2767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4495528E-04  (-0.5502633E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2072961 magnetization      -0.0061726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.13074019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29974299
  PAW double counting   =     84688.47704638   -92122.34171935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.87013101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13702917 eV

  energy without entropy =    -1006.13702917  energy(sigma->0) =    -1006.13702917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4358
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      1.7742: real time      1.7786
    CORREC:  cpu time      3.2109: real time      3.2187
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.4230: real time      7.4414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5438735E-04  (-0.5275107E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2030042 magnetization      -0.0060660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.04016272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29555075
  PAW double counting   =     84688.57822844   -92122.32669313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.07277891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13708356 eV

  energy without entropy =    -1006.13708356  energy(sigma->0) =    -1006.13708356


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5064: real time      0.5076
    SETDIJ:  cpu time      1.8816: real time      1.8861
    TRIAL :  cpu time      1.6946: real time      1.6988
    CORREC:  cpu time      3.4097: real time      3.4181
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.6444: real time      7.6634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5263007E-04  (-0.5960366E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1977410 magnetization      -0.0059909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.10244782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29646038
  PAW double counting   =     84688.95339973   -92122.67495265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.03836783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13713619 eV

  energy without entropy =    -1006.13713619  energy(sigma->0) =    -1006.13713619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8546: real time      1.8589
    TRIAL :  cpu time      1.7579: real time      1.7623
    CORREC:  cpu time      3.1284: real time      3.1360
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3232: real time      7.3413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5651404E-04  (-0.4014711E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1987637 magnetization      -0.0060086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.95004703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28688459
  PAW double counting   =     84689.15691664   -92122.81940946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24030945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13719270 eV

  energy without entropy =    -1006.13719270  energy(sigma->0) =    -1006.13719270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4274
    SETDIJ:  cpu time      1.8505: real time      1.8549
    TRIAL :  cpu time      1.7422: real time      1.7465
    CORREC:  cpu time      3.2033: real time      3.2111
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.3815: real time      7.3998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4417523E-04  (-0.9925969E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2090764 magnetization      -0.0061548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.91014143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28488348
  PAW double counting   =     84689.04703492   -92122.73142435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25636150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13723688 eV

  energy without entropy =    -1006.13723688  energy(sigma->0) =    -1006.13723688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4255
    SETDIJ:  cpu time      1.8601: real time      1.8645
    TRIAL :  cpu time      1.7714: real time      1.7758
    CORREC:  cpu time      3.2370: real time      3.2449
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4412: real time      7.4594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7255925E-04  (-0.1627535E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2074303 magnetization      -0.0060920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.66402498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27139274
  PAW double counting   =     84688.07818345   -92122.01954601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23194153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13716432 eV

  energy without entropy =    -1006.13716432  energy(sigma->0) =    -1006.13716432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4961
    SETDIJ:  cpu time      1.8730: real time      1.8775
    TRIAL :  cpu time      1.6979: real time      1.7022
    CORREC:  cpu time      3.4235: real time      3.4318
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.6374: real time      7.6559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594302E-03  (-0.2216614E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2054637 magnetization      -0.0060353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.71629900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27421480
  PAW double counting   =     84688.14749563   -92122.03885386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23265331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13732375 eV

  energy without entropy =    -1006.13732375  energy(sigma->0) =    -1006.13732375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.8386: real time      1.8430
    TRIAL :  cpu time      1.7940: real time      1.7984
    CORREC:  cpu time      3.1345: real time      3.1422
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3309: real time      7.3490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1736642E-04  (-0.7827136E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2038952 magnetization      -0.0059935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.76666475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27702807
  PAW double counting   =     84688.20550941   -92122.03265069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24933516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13734111 eV

  energy without entropy =    -1006.13734111  energy(sigma->0) =    -1006.13734111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8506: real time      1.8549
    TRIAL :  cpu time      1.7672: real time      1.7716
    CORREC:  cpu time      3.1036: real time      3.1112
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2835: real time      7.3015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2505083E-05  (-0.4680725E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2031686 magnetization      -0.0059763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.80988917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27941293
  PAW double counting   =     84688.24401993   -92122.02098043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25867889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13734362 eV

  energy without entropy =    -1006.13734362  energy(sigma->0) =    -1006.13734362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4289: real time      0.4299
    SETDIJ:  cpu time      1.8716: real time      1.8760
    TRIAL :  cpu time      1.8585: real time      1.8631
    CORREC:  cpu time      3.1582: real time      3.1659
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4691: real time      7.4872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736560E-05  (-0.3225363E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2025545 magnetization      -0.0059609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.83741493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28087934
  PAW double counting   =     84688.25652101   -92122.01270099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.25340278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13734635 eV

  energy without entropy =    -1006.13734635  energy(sigma->0) =    -1006.13734635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4933: real time      0.4945
    SETDIJ:  cpu time      1.8347: real time      1.8391
    TRIAL :  cpu time      1.6946: real time      1.6989
    CORREC:  cpu time      3.2305: real time      3.2383
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.4041: real time      7.4226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111032E-05  (-0.3252323E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2020128 magnetization      -0.0059451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.86212771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28220915
  PAW double counting   =     84688.26081324   -92121.99980600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24720914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13734847 eV

  energy without entropy =    -1006.13734847  energy(sigma->0) =    -1006.13734847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4782
    SETDIJ:  cpu time      1.8513: real time      1.8557
    TRIAL :  cpu time      1.8676: real time      1.8723
    CORREC:  cpu time      3.1319: real time      3.1395
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4667: real time      7.4850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018940E-05  (-0.4911913E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2013196 magnetization      -0.0059226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.88906795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28361968
  PAW double counting   =     84688.25924205   -92121.98440671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.23551056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13735148 eV

  energy without entropy =    -1006.13735148  energy(sigma->0) =    -1006.13735148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4255
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.8520: real time      1.8567
    CORREC:  cpu time      3.1440: real time      3.1516
    CHARGE:  cpu time      0.1760: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      7.4633: real time      7.4815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6873976E-05  (-0.9571542E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.2006992 magnetization      -0.0058624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61702.92245495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28541198
  PAW double counting   =     84688.23682366   -92121.94339051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.22252053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13735836 eV

  energy without entropy =    -1006.13735836  energy(sigma->0) =    -1006.13735836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      1.8559: real time      1.8603
    TRIAL :  cpu time      1.7951: real time      1.7997
    CORREC:  cpu time      3.1486: real time      3.1563
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.4011: real time      7.4195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9784999E-05  (-0.1965480E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1985725 magnetization      -0.0057984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.03350198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29049955
  PAW double counting   =     84688.22340620   -92121.93435417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.11218976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13736814 eV

  energy without entropy =    -1006.13736814  energy(sigma->0) =    -1006.13736814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5001: real time      0.5013
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.7082: real time      1.7125
    CORREC:  cpu time      3.4311: real time      3.4395
    CHARGE:  cpu time      0.1755: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      7.6674: real time      7.6860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2052357E-04  (-0.1639157E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1977701 magnetization      -0.0056649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.00493634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29070382
  PAW double counting   =     84687.92043066   -92121.52959000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.24276882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13738867 eV

  energy without entropy =    -1006.13738867  energy(sigma->0) =    -1006.13738867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4781
    SETDIJ:  cpu time      1.9239: real time      1.9285
    TRIAL :  cpu time      1.8680: real time      1.8727
    CORREC:  cpu time      3.1548: real time      3.1625
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.5628: real time      7.5814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1637715E-04  (-0.1215923E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1971943 magnetization      -0.0055849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.27056150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30261824
  PAW double counting   =     84687.87709908   -92121.51913558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.95619729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13740504 eV

  energy without entropy =    -1006.13740504  energy(sigma->0) =    -1006.13740504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4273
    SETDIJ:  cpu time      1.8622: real time      1.8666
    TRIAL :  cpu time      1.7752: real time      1.7798
    CORREC:  cpu time      3.1515: real time      3.1591
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3538: real time      7.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5215275E-05  (-0.1320286E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1974914 magnetization      -0.0055842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.31519665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30519295
  PAW double counting   =     84687.64326253   -92121.25834513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94109596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13741026 eV

  energy without entropy =    -1006.13741026  energy(sigma->0) =    -1006.13741026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4289: real time      0.4299
    SETDIJ:  cpu time      1.8432: real time      1.8476
    TRIAL :  cpu time      1.8001: real time      1.8046
    CORREC:  cpu time      2.6502: real time      2.6565
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.8613: real time      6.8779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365937E-04  ( 0.2826559E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1976706 magnetization      -0.0055934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.33008072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30564714
  PAW double counting   =     84687.66592133   -92121.29497286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.91271082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13742392 eV

  energy without entropy =    -1006.13742392  energy(sigma->0) =    -1006.13742392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.8923: real time      1.8967
    TRIAL :  cpu time      1.8112: real time      1.8158
    CORREC:  cpu time      2.6690: real time      2.6767
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      6.9788: real time      6.9973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3912879E-05  ( 0.3224342E-05)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1980612 magnetization      -0.0056020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.29912148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30420465
  PAW double counting   =     84687.64573749   -92121.26886086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94815962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13742783 eV

  energy without entropy =    -1006.13742783  energy(sigma->0) =    -1006.13742783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4962: real time      0.4974
    SETDIJ:  cpu time      1.8795: real time      1.8844
    TRIAL :  cpu time      1.7374: real time      1.7425
    CORREC:  cpu time      3.1330: real time      3.1414
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3859: real time      7.4064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3736262E-05  (-0.3228091E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1980552 magnetization      -0.0056043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.29009416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30350657
  PAW double counting   =     84687.66343137   -92121.29346635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.94958100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743157 eV

  energy without entropy =    -1006.13743157  energy(sigma->0) =    -1006.13743157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4253
    SETDIJ:  cpu time      1.8685: real time      1.8734
    TRIAL :  cpu time      1.8050: real time      1.8098
    CORREC:  cpu time      3.1374: real time      3.1457
    CHARGE:  cpu time      0.1466: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3828: real time      7.4027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1879671E-06  (-0.1424218E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1980538 magnetization      -0.0056056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.28655673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30332192
  PAW double counting   =     84687.66883631   -92121.29665539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.95514987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743176 eV

  energy without entropy =    -1006.13743176  energy(sigma->0) =    -1006.13743176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4875
    SETDIJ:  cpu time      1.8517: real time      1.8565
    TRIAL :  cpu time      1.7765: real time      1.7816
    CORREC:  cpu time      3.2034: real time      3.2119
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4579: real time      7.4779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3213063E-07  (-0.1437903E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1980470 magnetization      -0.0056069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.28528601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30324173
  PAW double counting   =     84687.67449264   -92121.30126967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.95738242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743172 eV

  energy without entropy =    -1006.13743172  energy(sigma->0) =    -1006.13743172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4243
    SETDIJ:  cpu time      1.8779: real time      1.8825
    TRIAL :  cpu time      1.9409: real time      1.9465
    CORREC:  cpu time      3.1548: real time      3.1634
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5487: real time      7.5696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1705484E-07  (-0.1656980E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1980367 magnetization      -0.0056083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.28351612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30314332
  PAW double counting   =     84687.68000660   -92121.30540074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96043676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743171 eV

  energy without entropy =    -1006.13743171  energy(sigma->0) =    -1006.13743171


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5068: real time      0.5080
    SETDIJ:  cpu time      1.9718: real time      1.9769
    TRIAL :  cpu time      1.8181: real time      1.8232
    CORREC:  cpu time      3.1823: real time      3.1908
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.6186: real time      7.6391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4949106E-07  (-0.1933429E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1980168 magnetization      -0.0056098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.28185625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30304782
  PAW double counting   =     84687.68708752   -92121.31094492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96353793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743176 eV

  energy without entropy =    -1006.13743176  energy(sigma->0) =    -1006.13743176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4280
    SETDIJ:  cpu time      1.8707: real time      1.8755
    TRIAL :  cpu time      1.7989: real time      1.8037
    CORREC:  cpu time      3.1673: real time      3.1761
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4026: real time      7.4227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478766E-06  (-0.1387533E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979968 magnetization      -0.0056106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.27990345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30294147
  PAW double counting   =     84687.69564843   -92121.31745575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96743461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743190 eV

  energy without entropy =    -1006.13743190  energy(sigma->0) =    -1006.13743190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4238
    SETDIJ:  cpu time      1.8518: real time      1.8566
    TRIAL :  cpu time      1.7619: real time      1.7670
    CORREC:  cpu time      3.1849: real time      3.1934
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3608: real time      7.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6725895E-07  (-0.1171202E-06)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979717 magnetization      -0.0056113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.27909107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30289406
  PAW double counting   =     84687.70271703   -92121.32305434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.96966965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743197 eV

  energy without entropy =    -1006.13743197  energy(sigma->0) =    -1006.13743197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4253
    SETDIJ:  cpu time      1.8556: real time      1.8602
    TRIAL :  cpu time      1.7592: real time      1.7642
    CORREC:  cpu time      3.1695: real time      3.1780
    EDDIAG:  cpu time      0.5390: real time      0.5406
    CHARGE:  cpu time      0.1709: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.9191: real time      7.9407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3319292E-07  (-0.9560451E-07)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979500 magnetization      -0.0056115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.95801066
  Ewald energy   TEWEN  =     -8079.80608026
  -Hartree energ DENC   =    -61703.27810779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30284737
  PAW double counting   =     84687.70838044   -92121.32709388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.97223015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13743200 eV

  energy without entropy =    -1006.13743200  energy(sigma->0) =    -1006.13743200


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2670


 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 -85.8363       2 -52.8627       3 -52.1139       4 -52.5734       5 -53.3268
       6 -52.2051       7 -52.2344       8 -53.3075       9 -53.0365      10-104.4357
      11-105.3922      12-105.2381      13-105.1746      14-104.7479      15-104.6881
      16-104.5044      17-105.1626      18-105.4922      19-105.7977      20-104.7816
      21-106.0696      22-105.0727      23-104.5303      24 -85.6825      25 -85.5208
      26 -85.1382      27 -84.9998      28 -85.4679      29 -85.7216      30 -85.6031
      31 -84.2582      32 -85.1690      33 -84.9487      34 -84.4169      35 -84.7344
      36 -85.3320      37 -85.1675      38-124.7215      39-125.7975      40-124.1101
      41-125.3464      42-124.3454      43-124.3323      44-125.3130      45-125.4646
      46-125.4413      47-124.0517      48-125.6214      49-125.0906      50-125.8140
      51-125.6288      52-125.3214      53-124.5910      54-124.8861      55-125.7975
      56-122.4113      57-125.8164      58-124.6166      59-126.7829      60-123.6867
      61-123.7097      62-126.7677      63-123.8365      64-125.1256      65-122.4060
      66-123.8394      67-124.6763      68-122.6092      69-126.6414      70-125.9249
      71-125.9138      72-125.2295      73-125.5772      74-124.5316      75-124.0023
      76-125.0429      77-126.3004      78-125.1269      79-125.1181      80-125.5328
      81-124.9329      82-125.1123      83-125.1309      84-123.5539      85-125.8027
      86-123.6087      87-126.0272      88-123.7831      89-124.5009      90-125.5653
      91-126.2258      92-124.5364      93-124.8535      94-125.5424      95-125.5633
      96-125.0930      97-125.5395      98-125.3318      99-125.3697     100-124.5648
     101-124.9999     102-125.0704     103-125.2273     104-124.9147     105-125.6463
     106-125.2306     107-125.1724     108-124.7682     109-125.2374
 
 
 
 E-fermi :   1.6179     XC(G=0):  -6.8943     alpha+bet : -6.3277

 Fermi energy:         1.6179216727

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2740      1.00000
      2    -139.2538      1.00000
      3    -138.9830      1.00000
      4    -138.7981      1.00000
      5    -138.5133      1.00000
      6    -138.1690      1.00000
      7    -138.1386      1.00000
      8    -138.0485      1.00000
      9    -113.1510      1.00000
     10    -106.8922      1.00000
     11    -106.6219      1.00000
     12    -106.3180      1.00000
     13    -106.2131      1.00000
     14    -106.0626      1.00000
     15    -105.9965      1.00000
     16    -105.9845      1.00000
     17    -105.8976      1.00000
     18    -105.6049      1.00000
     19    -105.5716      1.00000
     20    -105.5115      1.00000
     21    -105.3546      1.00000
     22    -105.3283      1.00000
     23    -105.2595      1.00000
     24     -93.5205      1.00000
     25     -93.5064      1.00000
     26     -93.4996      1.00000
     27     -93.4730      1.00000
     28     -93.4492      1.00000
     29     -93.4285      1.00000
     30     -93.2257      1.00000
     31     -93.2087      1.00000
     32     -93.1626      1.00000
     33     -93.0478      1.00000
     34     -93.0222      1.00000
     35     -92.9667      1.00000
     36     -92.7750      1.00000
     37     -92.7308      1.00000
     38     -92.6774      1.00000
     39     -92.4396      1.00000
     40     -92.4085      1.00000
     41     -92.3745      1.00000
     42     -92.3613      1.00000
     43     -92.3305      1.00000
     44     -92.3183      1.00000
     45     -92.2893      1.00000
     46     -92.2602      1.00000
     47     -92.2088      1.00000
     48     -69.0921      1.00000
     49     -69.0682      1.00000
     50     -69.0477      1.00000
     51     -66.6336      1.00000
     52     -66.6216      1.00000
     53     -66.6108      1.00000
     54     -66.3681      1.00000
     55     -66.3487      1.00000
     56     -66.3356      1.00000
     57     -66.0775      1.00000
     58     -66.0516      1.00000
     59     -66.0095      1.00000
     60     -65.9745      1.00000
     61     -65.9381      1.00000
     62     -65.9166      1.00000
     63     -65.8335      1.00000
     64     -65.7811      1.00000
     65     -65.7580      1.00000
     66     -65.7575      1.00000
     67     -65.7444      1.00000
     68     -65.7286      1.00000
     69     -65.7207      1.00000
     70     -65.6917      1.00000
     71     -65.6749      1.00000
     72     -65.6531      1.00000
     73     -65.6321      1.00000
     74     -65.5919      1.00000
     75     -65.3907      1.00000
     76     -65.3397      1.00000
     77     -65.3386      1.00000
     78     -65.3130      1.00000
     79     -65.2895      1.00000
     80     -65.2696      1.00000
     81     -65.2528      1.00000
     82     -65.2452      1.00000
     83     -65.1746      1.00000
     84     -65.1364      1.00000
     85     -65.1124      1.00000
     86     -65.0964      1.00000
     87     -65.0585      1.00000
     88     -65.0179      1.00000
     89     -65.0122      1.00000
     90     -65.0085      1.00000
     91     -64.9949      1.00000
     92     -64.9335      1.00000
     93     -25.4672      1.00000
     94     -25.4104      1.00000
     95     -25.3297      1.00000
     96     -24.6373      1.00000
     97     -24.6015      1.00000
     98     -24.5694      1.00000
     99     -24.4066      1.00000
    100     -24.3665      1.00000
    101     -24.3178      1.00000
    102     -24.2748      1.00000
    103     -24.1292      1.00000
    104     -24.1220      1.00000
    105     -23.7695      1.00000
    106     -23.6000      1.00000
    107     -23.2578      1.00000
    108     -22.9722      1.00000
    109     -22.8721      1.00000
    110     -22.8473      1.00000
    111     -22.7170      1.00000
    112     -22.6883      1.00000
    113     -22.6545      1.00000
    114     -22.5743      1.00000
    115     -22.4753      1.00000
    116     -22.4666      1.00000
    117     -22.3681      1.00000
    118     -22.3233      1.00000
    119     -22.3140      1.00000
    120     -22.2763      1.00000
    121     -22.2242      1.00000
    122     -22.2075      1.00000
    123     -22.1586      1.00000
    124     -22.1386      1.00000
    125     -22.0716      1.00000
    126     -22.0533      1.00000
    127     -22.0340      1.00000
    128     -22.0154      1.00000
    129     -21.9079      1.00000
    130     -21.8965      1.00000
    131     -21.8746      1.00000
    132     -21.8577      1.00000
    133     -21.8391      1.00000
    134     -21.8057      1.00000
    135     -21.7939      1.00000
    136     -21.7896      1.00000
    137     -21.7215      1.00000
    138     -21.6808      1.00000
    139     -21.6382      1.00000
    140     -21.5621      1.00000
    141     -21.5345      1.00000
    142     -21.4682      1.00000
    143     -21.4302      1.00000
    144     -21.3459      1.00000
    145     -21.3231      1.00000
    146     -21.2506      1.00000
    147     -21.1787      1.00000
    148     -21.1324      1.00000
    149     -21.0557      1.00000
    150     -20.7957      1.00000
    151     -20.7209      1.00000
    152     -20.5759      1.00000
    153     -20.5408      1.00000
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    155     -20.4371      1.00000
    156     -20.2925      1.00000
    157     -20.2176      1.00000
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    165     -13.8829      1.00000
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    169     -12.5112      1.00000
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    171     -12.2685      1.00000
    172     -11.7234      1.00000
    173     -11.6529      1.00000
    174     -11.5694      1.00000
    175     -11.4495      1.00000
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    177     -11.1591      1.00000
    178     -10.9304      1.00000
    179     -10.7709      1.00000
    180     -10.6033      1.00000
    181     -10.4882      1.00000
    182     -10.3921      1.00000
    183     -10.2624      1.00000
    184     -10.1019      1.00000
    185     -10.0581      1.00000
    186     -10.0339      1.00000
    187      -9.9701      1.00000
    188      -9.9066      1.00000
    189      -9.7919      1.00000
    190      -9.7804      1.00000
    191      -9.7523      1.00000
    192      -9.6487      1.00000
    193      -9.5991      1.00000
    194      -9.5135      1.00000
    195      -9.4411      1.00000
    196      -9.3886      1.00000
    197      -9.2878      1.00000
    198      -9.2222      1.00000
    199      -9.1725      1.00000
    200      -9.1104      1.00000
    201      -9.0836      1.00000
    202      -9.0117      1.00000
    203      -8.9688      1.00000
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    205      -8.8617      1.00000
    206      -8.8209      1.00000
    207      -8.7143      1.00000
    208      -8.6658      1.00000
    209      -8.6390      1.00000
    210      -8.6107      1.00000
    211      -8.5823      1.00000
    212      -8.5557      1.00000
    213      -8.5049      1.00000
    214      -8.4667      1.00000
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    219      -7.9385      1.00000
    220      -7.7502      1.00000
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    225      -7.3536      1.00000
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    227      -7.2544      1.00000
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    230      -6.9829      1.00000
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    255      -6.1524      1.00000
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    259      -5.9790      1.00000
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    261      -5.9226      1.00000
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    263      -5.8276      1.00000
    264      -5.7372      1.00000
    265      -5.7046      1.00000
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    280      -5.1772      1.00000
    281      -5.1344      1.00000
    282      -5.1266      1.00000
    283      -5.1038      1.00000
    284      -5.0673      1.00000
    285      -5.0487      1.00000
    286      -5.0298      1.00000
    287      -4.9986      1.00000
    288      -4.9744      1.00000
    289      -4.9339      1.00000
    290      -4.9121      1.00000
    291      -4.8935      1.00000
    292      -4.8492      1.00000
    293      -4.8458      1.00000
    294      -4.8046      1.00000
    295      -4.7846      1.00000
    296      -4.7473      1.00000
    297      -4.7194      1.00000
    298      -4.6919      1.00000
    299      -4.6888      1.00000
    300      -4.6626      1.00000
    301      -4.5855      1.00000
    302      -4.5779      1.00000
    303      -4.5727      1.00000
    304      -4.5353      1.00000
    305      -4.5081      1.00000
    306      -4.5048      1.00000
    307      -4.4662      1.00000
    308      -4.4595      1.00000
    309      -4.4408      1.00000
    310      -4.3932      1.00000
    311      -4.3674      1.00000
    312      -4.3621      1.00000
    313      -4.3431      1.00000
    314      -4.3225      1.00000
    315      -4.3164      1.00000
    316      -4.2656      1.00000
    317      -4.2226      1.00000
    318      -4.2111      1.00000
    319      -4.1380      1.00000
    320      -4.1176      1.00000
    321      -4.1129      1.00000
    322      -4.0866      1.00000
    323      -4.0496      1.00000
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    325      -4.0311      1.00000
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    327      -3.9930      1.00000
    328      -3.9735      1.00000
    329      -3.9617      1.00000
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    333      -3.8725      1.00000
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    336      -3.8040      1.00000
    337      -3.7673      1.00000
    338      -3.7584      1.00000
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    340      -3.6828      1.00000
    341      -3.6485      1.00000
    342      -3.6239      1.00000
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    344      -3.5815      1.00000
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    360      -3.1031      1.00000
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    365      -2.9584      1.00000
    366      -2.9205      1.00000
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    418       6.8104      0.00000
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    520       9.8768      0.00000
 Fermi energy:         1.6179216727

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2740      1.00000
      2    -139.2537      1.00000
      3    -138.9831      1.00000
      4    -138.7980      1.00000
      5    -138.5133      1.00000
      6    -138.1691      1.00000
      7    -138.1386      1.00000
      8    -138.0485      1.00000
      9    -113.1225      1.00000
     10    -106.8922      1.00000
     11    -106.6219      1.00000
     12    -106.3180      1.00000
     13    -106.2131      1.00000
     14    -106.0626      1.00000
     15    -105.9965      1.00000
     16    -105.9845      1.00000
     17    -105.8975      1.00000
     18    -105.6049      1.00000
     19    -105.5716      1.00000
     20    -105.5115      1.00000
     21    -105.3546      1.00000
     22    -105.3283      1.00000
     23    -105.2595      1.00000
     24     -93.5205      1.00000
     25     -93.5064      1.00000
     26     -93.4996      1.00000
     27     -93.4731      1.00000
     28     -93.4491      1.00000
     29     -93.4285      1.00000
     30     -93.2256      1.00000
     31     -93.2086      1.00000
     32     -93.1625      1.00000
     33     -93.0477      1.00000
     34     -93.0220      1.00000
     35     -92.9664      1.00000
     36     -92.7750      1.00000
     37     -92.7309      1.00000
     38     -92.6773      1.00000
     39     -92.4395      1.00000
     40     -92.4084      1.00000
     41     -92.3744      1.00000
     42     -92.3613      1.00000
     43     -92.3303      1.00000
     44     -92.3183      1.00000
     45     -92.2893      1.00000
     46     -92.2602      1.00000
     47     -92.2088      1.00000
     48     -69.0632      1.00000
     49     -69.0138      1.00000
     50     -68.9964      1.00000
     51     -66.6336      1.00000
     52     -66.6216      1.00000
     53     -66.6108      1.00000
     54     -66.3680      1.00000
     55     -66.3487      1.00000
     56     -66.3356      1.00000
     57     -66.0773      1.00000
     58     -66.0515      1.00000
     59     -66.0095      1.00000
     60     -65.9745      1.00000
     61     -65.9381      1.00000
     62     -65.9166      1.00000
     63     -65.8333      1.00000
     64     -65.7810      1.00000
     65     -65.7580      1.00000
     66     -65.7575      1.00000
     67     -65.7444      1.00000
     68     -65.7286      1.00000
     69     -65.7206      1.00000
     70     -65.6917      1.00000
     71     -65.6749      1.00000
     72     -65.6531      1.00000
     73     -65.6321      1.00000
     74     -65.5918      1.00000
     75     -65.3907      1.00000
     76     -65.3397      1.00000
     77     -65.3385      1.00000
     78     -65.3131      1.00000
     79     -65.2895      1.00000
     80     -65.2695      1.00000
     81     -65.2528      1.00000
     82     -65.2453      1.00000
     83     -65.1746      1.00000
     84     -65.1364      1.00000
     85     -65.1124      1.00000
     86     -65.0964      1.00000
     87     -65.0585      1.00000
     88     -65.0178      1.00000
     89     -65.0122      1.00000
     90     -65.0085      1.00000
     91     -64.9949      1.00000
     92     -64.9335      1.00000
     93     -25.4672      1.00000
     94     -25.4029      1.00000
     95     -25.3295      1.00000
     96     -24.6373      1.00000
     97     -24.6013      1.00000
     98     -24.5693      1.00000
     99     -24.4064      1.00000
    100     -24.3662      1.00000
    101     -24.3176      1.00000
    102     -24.2638      1.00000
    103     -24.1287      1.00000
    104     -24.1173      1.00000
    105     -23.7695      1.00000
    106     -23.5999      1.00000
    107     -23.2577      1.00000
    108     -22.9693      1.00000
    109     -22.8718      1.00000
    110     -22.8468      1.00000
    111     -22.7100      1.00000
    112     -22.6863      1.00000
    113     -22.6341      1.00000
    114     -22.5729      1.00000
    115     -22.4747      1.00000
    116     -22.4664      1.00000
    117     -22.3672      1.00000
    118     -22.3155      1.00000
    119     -22.3034      1.00000
    120     -22.2663      1.00000
    121     -22.2206      1.00000
    122     -22.2052      1.00000
    123     -22.1583      1.00000
    124     -22.1383      1.00000
    125     -22.0686      1.00000
    126     -22.0531      1.00000
    127     -22.0295      1.00000
    128     -22.0093      1.00000
    129     -21.9076      1.00000
    130     -21.8960      1.00000
    131     -21.8745      1.00000
    132     -21.8571      1.00000
    133     -21.8390      1.00000
    134     -21.8044      1.00000
    135     -21.7928      1.00000
    136     -21.7885      1.00000
    137     -21.7214      1.00000
    138     -21.6806      1.00000
    139     -21.6382      1.00000
    140     -21.5613      1.00000
    141     -21.5256      1.00000
    142     -21.4633      1.00000
    143     -21.4296      1.00000
    144     -21.3457      1.00000
    145     -21.3231      1.00000
    146     -21.2499      1.00000
    147     -21.1782      1.00000
    148     -21.1321      1.00000
    149     -21.0555      1.00000
    150     -20.7955      1.00000
    151     -20.7208      1.00000
    152     -20.5749      1.00000
    153     -20.5388      1.00000
    154     -20.5315      1.00000
    155     -20.4366      1.00000
    156     -20.2914      1.00000
    157     -20.2165      1.00000
    158     -20.1698      1.00000
    159     -20.0786      1.00000
    160     -19.9427      1.00000
    161     -19.8712      1.00000
    162     -18.6628      1.00000
    163     -18.4892      1.00000
    164     -18.4691      1.00000
    165     -13.8827      1.00000
    166     -13.6633      1.00000
    167     -13.3971      1.00000
    168     -12.6689      1.00000
    169     -12.5107      1.00000
    170     -12.3968      1.00000
    171     -12.2679      1.00000
    172     -11.7229      1.00000
    173     -11.6492      1.00000
    174     -11.5664      1.00000
    175     -11.4474      1.00000
    176     -11.3327      1.00000
    177     -11.1588      1.00000
    178     -10.9289      1.00000
    179     -10.7706      1.00000
    180     -10.6023      1.00000
    181     -10.4856      1.00000
    182     -10.3908      1.00000
    183     -10.2549      1.00000
    184     -10.1005      1.00000
    185     -10.0568      1.00000
    186     -10.0325      1.00000
    187      -9.9628      1.00000
    188      -9.9012      1.00000
    189      -9.7899      1.00000
    190      -9.7748      1.00000
    191      -9.7471      1.00000
    192      -9.6470      1.00000
    193      -9.5969      1.00000
    194      -9.5119      1.00000
    195      -9.4402      1.00000
    196      -9.3882      1.00000
    197      -9.2869      1.00000
    198      -9.2196      1.00000
    199      -9.1709      1.00000
    200      -9.1088      1.00000
    201      -9.0825      1.00000
    202      -9.0096      1.00000
    203      -8.9659      1.00000
    204      -8.9430      1.00000
    205      -8.8561      1.00000
    206      -8.8197      1.00000
    207      -8.7130      1.00000
    208      -8.6650      1.00000
    209      -8.6375      1.00000
    210      -8.6100      1.00000
    211      -8.5808      1.00000
    212      -8.5533      1.00000
    213      -8.5041      1.00000
    214      -8.4660      1.00000
    215      -8.4015      1.00000
    216      -8.3029      1.00000
    217      -8.2127      1.00000
    218      -8.1101      1.00000
    219      -7.9383      1.00000
    220      -7.7494      1.00000
    221      -7.7325      1.00000
    222      -7.6669      1.00000
    223      -7.5765      1.00000
    224      -7.4542      1.00000
    225      -7.3527      1.00000
    226      -7.2861      1.00000
    227      -7.2482      1.00000
    228      -7.1935      1.00000
    229      -7.1082      1.00000
    230      -6.9759      1.00000
    231      -6.9492      1.00000
    232      -6.9048      1.00000
    233      -6.8603      1.00000
    234      -6.7575      1.00000
    235      -6.7404      1.00000
    236      -6.6823      1.00000
    237      -6.6155      1.00000
    238      -6.5545      1.00000
    239      -6.5481      1.00000
    240      -6.5383      1.00000
    241      -6.5188      1.00000
    242      -6.4857      1.00000
    243      -6.4532      1.00000
    244      -6.4123      1.00000
    245      -6.3859      1.00000
    246      -6.3726      1.00000
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    250      -6.2753      1.00000
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    253      -6.2158      1.00000
    254      -6.1788      1.00000
    255      -6.1517      1.00000
    256      -6.1072      1.00000
    257      -6.0780      1.00000
    258      -6.0273      1.00000
    259      -5.9780      1.00000
    260      -5.9685      1.00000
    261      -5.9173      1.00000
    262      -5.8852      1.00000
    263      -5.8234      1.00000
    264      -5.7362      1.00000
    265      -5.7027      1.00000
    266      -5.6966      1.00000
    267      -5.6737      1.00000
    268      -5.6581      1.00000
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    270      -5.5442      1.00000
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    272      -5.4657      1.00000
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    276      -5.2819      1.00000
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    280      -5.1726      1.00000
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    300      -4.6486      1.00000
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    415       6.7276      0.00000
    416       6.7814      0.00000
    417       6.8155      0.00000
    418       6.8480      0.00000
    419       6.8521      0.00000
    420       6.8811      0.00000
    421       6.9506      0.00000
    422       7.0020      0.00000
    423       7.0163      0.00000
    424       7.0506      0.00000
    425       7.0610      0.00000
    426       7.0879      0.00000
    427       7.1090      0.00000
    428       7.1211      0.00000
    429       7.1640      0.00000
    430       7.2213      0.00000
    431       7.2296      0.00000
    432       7.2541      0.00000
    433       7.2879      0.00000
    434       7.3123      0.00000
    435       7.3239      0.00000
    436       7.3435      0.00000
    437       7.3753      0.00000
    438       7.3948      0.00000
    439       7.4360      0.00000
    440       7.4591      0.00000
    441       7.4915      0.00000
    442       7.5360      0.00000
    443       7.5559      0.00000
    444       7.5773      0.00000
    445       7.6180      0.00000
    446       7.6517      0.00000
    447       7.6586      0.00000
    448       7.6913      0.00000
    449       7.6989      0.00000
    450       7.7218      0.00000
    451       7.7543      0.00000
    452       7.7985      0.00000
    453       7.8291      0.00000
    454       7.8419      0.00000
    455       7.8914      0.00000
    456       7.8997      0.00000
    457       7.9445      0.00000
    458       7.9667      0.00000
    459       7.9816      0.00000
    460       7.9905      0.00000
    461       8.0584      0.00000
    462       8.0623      0.00000
    463       8.0927      0.00000
    464       8.1088      0.00000
    465       8.1211      0.00000
    466       8.1615      0.00000
    467       8.2244      0.00000
    468       8.2417      0.00000
    469       8.2712      0.00000
    470       8.3242      0.00000
    471       8.3422      0.00000
    472       8.3690      0.00000
    473       8.3733      0.00000
    474       8.4230      0.00000
    475       8.4393      0.00000
    476       8.4794      0.00000
    477       8.5023      0.00000
    478       8.5330      0.00000
    479       8.5756      0.00000
    480       8.5898      0.00000
    481       8.6400      0.00000
    482       8.6677      0.00000
    483       8.7007      0.00000
    484       8.7263      0.00000
    485       8.7419      0.00000
    486       8.7846      0.00000
    487       8.8029      0.00000
    488       8.8253      0.00000
    489       8.8417      0.00000
    490       8.9471      0.00000
    491       8.9614      0.00000
    492       8.9993      0.00000
    493       9.0191      0.00000
    494       9.0434      0.00000
    495       9.0846      0.00000
    496       9.1016      0.00000
    497       9.1168      0.00000
    498       9.1507      0.00000
    499       9.1717      0.00000
    500       9.2079      0.00000
    501       9.2385      0.00000
    502       9.2648      0.00000
    503       9.3151      0.00000
    504       9.3191      0.00000
    505       9.3625      0.00000
    506       9.3963      0.00000
    507       9.4321      0.00000
    508       9.4687      0.00000
    509       9.4904      0.00000
    510       9.5151      0.00000
    511       9.5594      0.00000
    512       9.5745      0.00000
    513       9.6396      0.00000
    514       9.6853      0.00000
    515       9.7011      0.00000
    516       9.7359      0.00000
    517       9.7671      0.00000
    518       9.7947      0.00000
    519       9.8540      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
-80.008  15.889 -16.210  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.001  -0.013   0.002  -0.000  -0.012
-16.210  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.708   0.018   0.008 -63.400   0.015
  0.048  -0.013   0.017   0.018 -72.652  -0.007   0.015 -63.353
 -0.017   0.002  -0.003   0.008  -0.007 -72.700   0.007  -0.006
 -0.010  -0.000  -0.002 -63.400   0.015   0.007 -55.338   0.012
  0.043  -0.012   0.007   0.015 -63.353  -0.006   0.012 -55.299
 -0.014   0.001  -0.004   0.007  -0.006 -63.394   0.006  -0.004
  0.001   0.004  -0.015   8.925   0.010   0.003   5.305   0.007
  0.054   0.010  -0.042   0.010   8.956  -0.005   0.007   5.323
 -0.005   0.003  -0.012   0.003  -0.005   8.930   0.003  -0.004
  0.009  -0.001   0.000  -0.012  -0.001  -0.007  -0.011  -0.001
  0.020  -0.004   0.015   0.048  -0.008  -0.001   0.042  -0.008
  0.035  -0.006   0.047   0.003   0.050   0.008   0.002   0.040
 -0.007   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.005  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.004   0.006  -0.000
 -0.014   0.006  -0.014  -0.033  -0.001  -0.000  -0.032  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034  -0.000   0.006
 -0.004   0.001   0.001  -0.005  -0.000   0.008  -0.004  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.000  -0.001   0.002
  0.009  -0.008   0.007   0.022   0.012   0.002   0.017   0.013
 -0.002  -0.030   0.020   0.008   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.024   0.002  -0.004
  0.005   0.001   0.000   0.002   0.001  -0.002   0.002   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.011   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.003
  0.001   0.000  -0.003  -0.000   0.002   0.005  -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  -0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.005  -0.002  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.006   0.007  -0.002  -0.018   0.003  -0.000  -0.017   0.002
  0.014   0.015  -0.001   0.012   0.011  -0.007   0.011   0.006
 -0.002  -0.002   0.000  -0.000  -0.005  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.007  -0.002
 -0.000  -0.000  -0.000   0.003   0.000  -0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.871 -16.227  -0.013   0.035  -0.016  -0.011   0.030
 15.871   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.656   0.004   0.006 -63.366   0.006
  0.035  -0.005  -0.021   0.004 -72.677  -0.002   0.006 -63.368
 -0.016   0.001  -0.002   0.006  -0.002 -72.653   0.005  -0.003
 -0.011   0.001  -0.005 -63.366   0.006   0.005 -55.311   0.007
  0.030  -0.003  -0.013   0.006 -63.368  -0.003   0.007 -55.302
 -0.013   0.000  -0.002   0.005  -0.003 -63.363   0.004  -0.003
 -0.004   0.002  -0.006   8.950  -0.024   0.004   5.345  -0.027
  0.009  -0.008   0.035  -0.024   8.791   0.010  -0.027   5.172
 -0.002   0.005  -0.010   0.004   0.010   8.954   0.004   0.011
  0.007  -0.002   0.001  -0.011  -0.002  -0.006  -0.010  -0.002
  0.006   0.013  -0.016   0.049  -0.014  -0.002   0.046  -0.013
 -0.009   0.049  -0.054  -0.002   0.035   0.007  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.010   0.048  -0.002  -0.008
  0.001  -0.001   0.001   0.006  -0.001  -0.011   0.005  -0.001
 -0.007   0.001   0.002   0.006  -0.000   0.004   0.005   0.000
  0.014  -0.006  -0.023  -0.028   0.008  -0.000  -0.024   0.006
  0.079  -0.022  -0.095  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010  -0.000   0.007  -0.029   0.000   0.005
 -0.002   0.001   0.002  -0.005  -0.000   0.006  -0.003  -0.000
  0.006   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.035  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.143  -0.061   0.032   0.002  -0.013  -0.001   0.002  -0.015
  0.015   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.003   0.001
 -0.000  -0.000   0.001  -0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.002  -0.001   0.001   0.022   0.016  -0.001   0.017   0.012
 -0.006  -0.003   0.005  -0.001   0.044   0.001  -0.001   0.034
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.001   0.000  -0.001   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.004   0.001
  0.006   0.001   0.002  -0.026  -0.035   0.003  -0.034  -0.037
  0.013   0.004   0.005  -0.002  -0.078   0.002  -0.001  -0.087
 -0.002  -0.001  -0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.009   0.002   0.004   0.011   0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000   0.002  -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   1.099  -0.001  -0.032  -0.144  -0.030   0.034   0.153   0.032  -0.001  -0.005  -0.001   0.002  -0.062  -0.222   0.026
  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  -0.032   0.000   2.014   0.047   0.001  -0.034  -0.050  -0.001   0.002   0.001   0.000  -0.026   0.077  -0.030  -0.018
  0.001  -0.144   0.002   0.047   2.449  -0.016  -0.050  -0.498   0.017   0.001   0.013  -0.000  -0.007  -0.070  -0.121  -0.009
  0.000  -0.030  -0.000   0.001  -0.016   2.011  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.013  -0.017   0.029   0.056
  0.000   0.034  -0.000  -0.034  -0.050  -0.001   0.061   0.053   0.002  -0.002  -0.001  -0.000   0.028  -0.084   0.032   0.020
 -0.001   0.153  -0.002  -0.050  -0.498   0.017   0.053   0.555  -0.018  -0.001  -0.014   0.000   0.007   0.076   0.132   0.009
 -0.000   0.032   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.059  -0.000   0.000  -0.001   0.014   0.018  -0.032  -0.062
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.026  -0.007  -0.013   0.028   0.007   0.014  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.062   0.000   0.077  -0.070  -0.017  -0.084   0.076   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.015   0.005
 -0.000  -0.222   0.000  -0.030  -0.121   0.029   0.032   0.132  -0.032  -0.001  -0.003   0.001   0.000  -0.015   1.949   0.002
  0.000   0.026   0.000  -0.018  -0.009   0.056   0.020   0.009  -0.062  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.004  -0.000   0.003  -0.005  -0.024  -0.003   0.005   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.007   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.005  -0.043   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.001
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.001  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.005  -0.000  -0.000  -0.000   0.000  -0.001  -0.007   0.002   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -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  -0.002   0.000   0.002
 -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.837  -0.001  -0.036  -0.344  -0.001   0.039   0.375   0.001  -0.001  -0.010  -0.000  -0.003   0.068   0.222  -0.031
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.047  -0.015   0.000
 -0.000  -0.344   0.001   0.016   0.136   0.003  -0.019  -0.159  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.001  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.006  -0.046
 -0.000   0.039  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.051   0.016  -0.000
  0.000   0.375  -0.001  -0.019  -0.159  -0.002   0.023   0.184   0.001  -0.001  -0.005  -0.000  -0.000   0.030   0.130  -0.006
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.004   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.068  -0.000  -0.047  -0.028  -0.002   0.051   0.030   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.002
  0.001   0.222  -0.002  -0.015  -0.119  -0.006   0.016   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.045  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.002  -0.008  -0.005
 -0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.002   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.015   0.000   0.001   0.006   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
 -0.000  -0.000   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   0.001   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  -0.001  -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  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.005
 -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  -0.001   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0079: real time      0.0079
    FORNL :  cpu time      0.2641: real time      0.2648
    STRESS:  cpu time      2.6227: real time      2.6297
    FORCOR:  cpu time      0.3961: real time      0.3970
    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  1029.95801  1029.95801  1029.95801
  Ewald    -332.59944 -1045.07970 -6702.47425   479.92501  -268.93737  -433.08515
  Hartree 22604.74406 21963.90957 17134.62450   421.45406  -252.37309  -390.35032
  E(xc)   -4579.26492 -4579.73234 -4579.60571     0.51454     0.03941     0.26750
  Local  -37706.48722-36340.14994-25839.54623  -912.73808   521.46867   823.23758
  n-local   431.70455   435.22933   419.39635    -3.68264    -1.40558    -4.03577
  augment  3758.09631  3755.98623  3753.25715     2.34752    -0.15549     0.51386
  Kinetic 14793.60801 14779.66246 14784.18365    12.20834     1.20721     3.57022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24065    -0.21637    -0.20654     0.02876    -0.15623     0.11792
  in kB      -0.17348    -0.15598    -0.14890     0.02073    -0.11263     0.08501
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.46
      direct lattice vectors                 reciprocal lattice vectors
    13.886008248  0.029523985  0.082301296     0.071930730  0.041428670 -0.000654255
    -6.918920242 12.012955528 -0.003381694    -0.000174924  0.083142625 -0.000312371
     0.092132763  0.050190877 13.307535431    -0.000444905 -0.000235090  0.075149361

  length of vectors
    13.886283528 13.862992796 13.307949009     0.083010798  0.083143396  0.075151046


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.665E+03 0.458E+03 -.973E+03   -.664E+03 -.458E+03 0.982E+03   -.214E+00 -.867E+00 -.826E+01
   0.103E+03 -.221E+03 -.257E+03   -.930E+02 0.222E+03 0.256E+03   -.989E+01 -.687E+00 0.868E+00
   -.124E+03 -.236E+03 -.265E+03   0.128E+03 0.244E+03 0.267E+03   -.458E+01 -.784E+01 -.163E+01
   -.247E+03 0.123E+03 -.235E+03   0.240E+03 -.132E+03 0.238E+03   0.635E+01 0.899E+01 -.289E+01
   -.297E+03 -.296E+02 -.303E+03   0.286E+03 0.297E+02 0.300E+03   0.109E+02 -.162E+00 0.317E+01
   0.294E+03 -.575E+02 0.285E+03   -.303E+03 0.579E+02 -.287E+03   0.900E+01 -.416E+00 0.249E+01
   0.165E+03 -.315E+02 0.264E+03   -.173E+03 0.319E+02 -.265E+03   0.887E+01 -.463E+00 0.959E+00
   0.187E+03 0.277E+03 0.316E+03   -.182E+03 -.267E+03 -.311E+03   -.599E+01 -.963E+01 -.422E+01
   0.722E+02 0.166E+03 0.244E+03   -.680E+02 -.157E+03 -.244E+03   -.410E+01 -.985E+01 -.782E+00
   -.148E+03 -.222E+03 -.191E+03   0.142E+03 0.230E+03 0.192E+03   0.604E+01 -.845E+01 -.142E+01
   0.293E+03 0.105E+03 -.216E+03   -.289E+03 -.106E+03 0.218E+03   -.380E+01 0.443E+00 -.239E+01
   -.113E+03 -.259E+03 0.217E+03   0.117E+03 0.255E+03 -.222E+03   -.439E+01 0.375E+01 0.461E+01
   0.287E+03 -.663E+02 -.218E+03   -.286E+03 0.603E+02 0.221E+03   -.108E+01 0.598E+01 -.238E+01
   -.141E+02 -.331E+03 0.263E+03   0.314E+01 0.333E+03 -.267E+03   0.110E+02 -.143E+01 0.381E+01
   -.146E+03 -.258E+03 0.228E+03   0.155E+03 0.254E+03 -.235E+03   -.938E+01 0.402E+01 0.627E+01
   0.180E+03 -.956E+02 0.262E+03   -.191E+03 0.100E+03 -.267E+03   0.104E+02 -.444E+01 0.476E+01
   0.169E+03 -.145E+02 0.270E+03   -.169E+03 0.191E+02 -.272E+03   0.402E-01 -.471E+01 0.189E+01
   0.271E+02 -.575E+02 -.203E+03   -.304E+02 0.526E+02 0.208E+03   0.330E+01 0.489E+01 -.482E+01
   -.108E+03 0.179E+03 -.189E+03   0.107E+03 -.176E+03 0.188E+03   0.901E+00 -.372E+01 0.549E+00
   0.630E+02 -.347E+03 -.925E+01   -.614E+02 0.358E+03 0.143E+02   -.166E+01 -.114E+02 -.505E+01
   0.830E+02 0.198E+03 0.175E+03   -.820E+02 -.198E+03 -.176E+03   -.111E+01 0.390E+00 0.716E+00
   -.235E+03 0.462E+02 0.119E+03   0.233E+03 -.419E+02 -.120E+03   0.115E+01 -.438E+01 0.105E+01
   0.372E+01 -.197E+03 -.239E+03   -.278E+01 0.208E+03 0.245E+03   -.907E+00 -.108E+02 -.543E+01
   0.811E+01 0.133E+03 0.999E+02   -.926E+01 -.127E+03 -.964E+02   0.120E+01 -.656E+01 -.374E+01
   -.109E+03 0.729E+01 -.932E+02   0.107E+03 -.377E+01 0.904E+02   0.226E+01 -.364E+01 0.297E+01
   -.117E+02 -.852E+02 0.707E+02   0.103E+02 0.867E+02 -.691E+02   0.148E+01 -.145E+01 -.167E+01
   0.152E+02 0.111E+03 0.845E+02   -.184E+02 -.110E+03 -.833E+02   0.338E+01 -.136E+01 -.129E+01
   -.114E+03 0.895E+02 0.132E+03   0.116E+03 -.840E+02 -.130E+03   -.253E+01 -.582E+01 -.279E+01
   -.145E+03 0.842E+02 -.111E+02   0.140E+03 -.829E+02 0.734E+01   0.450E+01 -.129E+01 0.392E+01
   -.112E+03 0.494E+02 -.955E+02   0.107E+03 -.454E+02 0.915E+02   0.568E+01 -.414E+01 0.417E+01
   0.898E+02 -.127E+02 0.992E+02   -.896E+02 0.123E+02 -.986E+02   -.213E+00 0.394E+00 -.571E+00
   -.140E+03 -.345E+02 0.749E+02   0.140E+03 0.312E+02 -.728E+02   -.969E-02 0.345E+01 -.218E+01
   0.129E+03 0.109E+03 -.870E+02   -.130E+03 -.111E+03 0.849E+02   0.510E+00 0.222E+01 0.221E+01
   0.380E+02 -.623E+02 -.100E+03   -.387E+02 0.631E+02 0.100E+03   0.749E+00 -.861E+00 -.923E-01
   -.374E+01 0.241E+02 -.106E+03   0.743E+01 -.233E+02 0.104E+03   -.388E+01 -.862E+00 0.118E+01
   -.138E+03 -.524E+02 0.929E+02   0.138E+03 0.468E+02 -.901E+02   0.480E-01 0.584E+01 -.305E+01
   0.920E+02 0.126E+03 -.682E+02   -.892E+02 -.127E+03 0.665E+02   -.289E+01 0.176E+01 0.183E+01
   -.139E+03 0.877E+02 -.329E+03   0.155E+03 -.706E+02 0.355E+03   -.160E+02 -.172E+02 -.268E+02
   0.562E+02 0.209E+03 -.354E+03   -.482E+02 -.205E+03 0.385E+03   -.809E+01 -.480E+01 -.310E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.151E+02 -.928E+01
   -.117E+03 0.157E+02 0.321E+03   0.115E+03 0.117E+02 -.345E+03   0.197E+01 -.274E+02 0.244E+02
   0.202E+03 -.202E+03 0.347E+03   -.211E+03 0.221E+03 -.361E+03   0.934E+01 -.191E+02 0.144E+02
   0.953E+02 -.271E+03 -.309E+03   -.108E+03 0.288E+03 0.321E+03   0.126E+02 -.166E+02 -.115E+02
   -.242E+03 -.540E+02 0.339E+03   0.237E+03 0.808E+02 -.361E+03   0.440E+01 -.269E+02 0.220E+02
   -.121E+03 -.192E+03 -.242E+03   0.968E+02 0.208E+03 0.257E+03   0.238E+02 -.161E+02 -.159E+02
   0.137E+03 -.143E+03 0.184E+03   -.162E+03 0.133E+03 -.193E+03   0.248E+02 0.950E+01 0.883E+01
   0.141E+03 -.221E+03 0.323E+03   -.149E+03 0.240E+03 -.336E+03   0.785E+01 -.186E+02 0.131E+02
   -.326E+02 0.188E+03 -.329E+03   0.406E+02 -.177E+03 0.358E+03   -.800E+01 -.111E+02 -.298E+02
   -.127E+03 0.177E+02 0.322E+03   0.128E+03 0.431E+01 -.347E+03   -.832E+00 -.221E+02 0.255E+02
   0.356E+02 0.154E+03 -.466E+00   -.567E+02 -.140E+03 0.190E+02   0.212E+02 -.143E+02 -.185E+02
   -.138E+03 0.931E+02 0.327E+03   0.125E+03 -.948E+02 -.356E+03   0.131E+02 0.166E+01 0.296E+02
   0.452E+02 0.107E+03 -.313E+03   -.649E+02 -.899E+02 0.339E+03   0.198E+02 -.168E+02 -.264E+02
   0.722E+02 0.169E+03 0.326E+03   -.525E+02 -.175E+03 -.353E+03   -.198E+02 0.588E+01 0.268E+02
   0.167E+03 0.305E+02 -.270E+03   -.167E+03 -.529E+02 0.288E+03   -.892E-01 0.225E+02 -.176E+02
   -.196E+03 0.856E+02 0.340E+03   0.182E+03 -.879E+02 -.370E+03   0.137E+02 0.233E+01 0.300E+02
   -.201E+03 -.411E+03 0.774E+02   0.210E+03 0.431E+03 -.831E+02   -.945E+01 -.203E+02 0.572E+01
   0.816E+02 -.416E+03 0.591E+02   -.685E+02 0.435E+03 -.822E+02   -.131E+02 -.192E+02 0.232E+02
   0.353E+03 0.287E+02 -.922E+02   -.380E+03 -.863E+01 0.949E+02   0.267E+02 -.201E+02 -.271E+01
   -.180E+03 0.285E+03 0.252E+02   0.200E+03 -.317E+03 -.299E+02   -.199E+02 0.324E+02 0.472E+01
   -.136E+03 -.467E+03 0.454E+02   0.139E+03 0.492E+03 -.496E+02   -.239E+01 -.254E+02 0.422E+01
   0.470E+03 -.166E+03 -.818E+02   -.493E+03 0.179E+03 0.886E+02   0.226E+02 -.131E+02 -.682E+01
   -.278E+03 0.287E+03 0.767E+02   0.298E+03 -.318E+03 -.787E+02   -.203E+02 0.306E+02 0.212E+01
   0.385E+03 -.121E+03 -.643E+02   -.409E+03 0.132E+03 0.680E+02   0.242E+02 -.112E+02 -.382E+01
   -.157E+03 0.313E+03 -.530E+02   0.156E+03 -.347E+03 0.469E+02   0.563E+00 0.345E+02 0.614E+01
   0.218E+03 -.374E+03 0.773E+01   -.228E+03 0.393E+03 -.769E+01   0.101E+02 -.188E+02 -.563E-01
   -.455E+03 0.104E+03 -.137E+03   0.480E+03 -.111E+03 0.147E+03   -.245E+02 0.659E+01 -.987E+01
   0.266E+03 -.211E+03 -.159E+02   -.265E+03 0.241E+03 0.292E+02   -.130E+01 -.302E+02 -.133E+02
   0.182E+03 -.496E+03 0.636E+02   -.193E+03 0.516E+03 -.636E+02   0.106E+02 -.193E+02 0.649E-01
   -.323E+03 -.757E+02 -.867E+02   0.356E+03 0.829E+02 0.104E+03   -.331E+02 -.729E+01 -.174E+02
   -.404E+03 0.490E+02 -.197E+03   0.433E+03 -.353E+02 0.207E+03   -.293E+02 -.138E+02 -.986E+01
   0.173E+03 0.400E+03 0.210E+03   -.202E+03 -.418E+03 -.222E+03   0.286E+02 0.182E+02 0.112E+02
   0.208E+03 0.317E+03 0.106E+03   -.241E+03 -.329E+03 -.109E+03   0.324E+02 0.124E+02 0.303E+01
   0.757E+02 0.301E+03 0.982E+02   -.101E+03 -.323E+03 -.103E+03   0.252E+02 0.221E+02 0.527E+01
   -.609E+02 -.809E+02 -.367E+03   0.391E+02 0.834E+02 0.394E+03   0.218E+02 -.256E+01 -.268E+02
   -.108E+02 -.177E+03 -.419E+03   0.216E+02 0.181E+03 0.446E+03   -.108E+02 -.396E+01 -.264E+02
   0.222E+03 0.784E+02 -.343E+03   -.220E+03 -.101E+03 0.371E+03   -.159E+01 0.228E+02 -.278E+02
   0.179E+03 0.287E+03 0.280E+03   -.166E+03 -.307E+03 -.298E+03   -.128E+02 0.195E+02 0.173E+02
   -.166E+03 -.145E+03 0.318E+03   0.187E+03 0.133E+03 -.345E+03   -.205E+02 0.118E+02 0.269E+02
   0.202E+03 0.738E+02 -.327E+03   -.201E+03 -.975E+02 0.356E+03   -.282E+00 0.239E+02 -.287E+02
   0.149E+02 0.145E+03 0.323E+03   0.674E+01 -.155E+03 -.345E+03   -.217E+02 0.101E+02 0.227E+02
   0.426E+02 -.325E+02 -.380E+03   -.394E+02 0.110E+02 0.405E+03   -.316E+01 0.216E+02 -.254E+02
   -.126E+03 -.109E+02 0.284E+03   0.121E+03 0.344E+02 -.305E+03   0.552E+01 -.236E+02 0.212E+02
   -.129E+03 -.133E+03 0.338E+03   0.149E+03 0.119E+03 -.365E+03   -.203E+02 0.145E+02 0.278E+02
   -.131E+03 -.700E+02 -.481E+03   0.140E+03 0.680E+02 0.505E+03   -.919E+01 0.201E+01 -.245E+02
   0.183E+03 0.231E+03 0.275E+03   -.172E+03 -.249E+03 -.293E+03   -.109E+02 0.182E+02 0.187E+02
   0.149E+03 0.587E+02 0.499E+03   -.154E+03 -.676E+02 -.525E+03   0.448E+01 0.899E+01 0.259E+02
   -.276E+03 0.483E+02 -.265E+03   0.282E+03 -.691E+02 0.288E+03   -.579E+01 0.209E+02 -.228E+02
   0.124E+03 0.722E+02 0.487E+03   -.130E+03 -.789E+02 -.512E+03   0.584E+01 0.681E+01 0.256E+02
   0.376E+02 -.123E+03 0.377E+03   -.524E+02 0.109E+03 -.404E+03   0.149E+02 0.144E+02 0.276E+02
   -.985E+02 0.124E+03 -.263E+03   0.119E+03 -.110E+03 0.278E+03   -.202E+02 -.146E+02 -.154E+02
   -.313E+03 -.264E+02 -.318E+03   0.324E+03 0.739E+01 0.341E+03   -.106E+02 0.191E+02 -.229E+02
   0.144E+02 -.555E+02 0.666E+02   -.955E+01 0.468E+02 -.431E+02   -.483E+01 0.873E+01 -.236E+02
   0.511E+02 -.246E+02 0.281E+02   -.453E+02 0.157E+02 -.313E+02   -.578E+01 0.898E+01 0.310E+01
   0.206E+03 0.246E+03 0.455E+02   -.220E+03 -.255E+03 -.193E+02   0.137E+02 0.994E+01 -.263E+02
   -.269E+03 -.624E+02 -.214E+02   0.278E+03 0.692E+02 -.598E+01   -.911E+01 -.694E+01 0.275E+02
   0.190E+03 0.183E+03 0.702E+02   -.199E+03 -.187E+03 -.452E+02   0.927E+01 0.429E+01 -.251E+02
   -.439E+02 0.192E+03 0.806E+02   0.371E+02 -.203E+03 -.559E+02   0.682E+01 0.108E+02 -.247E+02
   -.245E+03 -.426E+02 0.492E+02   0.267E+03 0.442E+02 -.291E+02   -.221E+02 -.151E+01 -.202E+02
   -.242E+03 -.616E+02 -.479E+02   0.249E+03 0.659E+02 0.191E+02   -.742E+01 -.434E+01 0.289E+02
   -.954E+01 -.199E+02 -.189E+01   0.149E+02 0.102E+02 0.258E+01   -.538E+01 0.979E+01 -.671E+00
   0.161E+03 0.603E+02 -.525E+02   -.154E+03 -.611E+02 0.260E+02   -.729E+01 0.812E+00 0.267E+02
   -.204E+03 0.300E+03 -.102E+02   0.218E+03 -.313E+03 0.111E+02   -.146E+02 0.132E+02 -.938E+00
   0.167E+03 0.662E+02 -.482E+02   -.162E+03 -.680E+02 0.230E+02   -.486E+01 0.176E+01 0.253E+02
   0.371E+02 -.997E+02 -.554E+02   -.351E+02 0.101E+03 0.308E+02   -.200E+01 -.110E+01 0.246E+02
   -.134E+03 0.265E+03 -.535E+02   0.140E+03 -.287E+03 0.325E+02   -.627E+01 0.223E+02 0.211E+02
   -.221E+03 0.273E+03 -.173E+02   0.233E+03 -.289E+03 0.168E+02   -.116E+02 0.164E+02 0.505E+00
   -.119E+03 -.131E+03 0.863E+02   0.118E+03 0.126E+03 -.601E+02   0.114E+01 0.559E+01 -.263E+02
   -.723E+02 -.139E+03 -.937E+02   0.728E+02 0.146E+03 0.718E+02   -.471E+00 -.673E+01 0.220E+02
   -.124E+03 -.124E+03 0.544E+02   0.123E+03 0.121E+03 -.259E+02   0.887E+00 0.301E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.301E+01 0.241E+02 0.754E+00   -.284E-12 -.171E-12 0.284E-13   0.322E+01 -.244E+02 -.119E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.18841      9.42145     13.21283        -0.013539      0.009644     -0.010146
     -1.49707     10.52392     10.46588         0.024439     -0.027831      0.042865
      5.38862      6.66948      6.05377         0.019303      0.011294     -0.039586
      1.78603      5.44476     10.32934        -0.023814      0.023491      0.034661
      8.57535      1.54178      6.10843         0.012883     -0.001148     -0.016242
     -1.42740     10.74080      7.30111         0.043338     -0.000361      0.033977
      5.38419      6.62816      2.87053         0.021199     -0.058419      0.037319
      1.55152      5.48259      7.22252        -0.029609      0.021612     -0.047409
      8.53109      1.39271      3.00119         0.047555      0.053860     -0.032090
     -1.42884      2.69280      1.58407        -0.036549      0.034696      0.004964
     -1.38842      5.43150     10.47214        -0.010380     -0.025338      0.007261
      3.00795      8.22468      7.14863         0.013572      0.002373     -0.047821
      5.42782      1.56159      6.23319        -0.022971      0.029257      0.007298
     10.89941      0.19886     11.77199        -0.025172     -0.028376     -0.015038
     10.02767      4.15570      2.78287        -0.045151     -0.005116     -0.017774
     -2.91166      8.11820      7.13940        -0.009900      0.023069      0.021407
      4.07336      3.92309      2.78857         0.046232     -0.044285     -0.012793
      5.29194      9.40135      1.66413        -0.012069      0.002413     -0.030474
     -3.67161     11.91464      1.53597         0.018464      0.006181     -0.007887
      1.49597     10.81709     10.63054        -0.006633     -0.008203      0.014919
      8.52912      9.29792     11.82297        -0.042135     -0.018042     -0.020670
      1.74672      2.77605     11.73607        -0.039322      0.005731      0.042776
      8.42530      6.71693      6.23145         0.027350     -0.064643      0.040849
     -1.49661      5.34864      7.28793        -0.003069     -0.019629     -0.026603
      8.45378      9.31499      1.63526         0.042305      0.052511      0.016565
     -3.75591     12.01162     11.70749        -0.028895      0.042166     -0.027322
      5.49208      1.21548      3.01482         0.019822     -0.033327     -0.053445
      5.44816      9.44706     11.74397         0.011044     -0.028854     -0.006639
      3.17334      8.15752     10.38255        -0.001607      0.015887     -0.000795
     10.12362      4.11973      6.04386         0.078652     -0.005273     -0.017582
     -1.26486      2.65359     11.67431        -0.032703      0.006193      0.027206
      1.57624     10.89259      7.37513        -0.016555     -0.030819      0.029954
     -3.00525      7.97132     10.39450        -0.022187     -0.014959      0.001547
      1.59954      2.55230      1.66403        -0.017417     -0.024116     -0.056780
     10.86649      0.12869      1.71363        -0.010687     -0.016116      0.031491
      8.38130      6.71507      2.96145         0.022071     -0.036294     -0.069844
      3.82888      4.10996      6.02038         0.045934     -0.030792     -0.012694
     11.66687      1.26612      2.31983        -0.028721     -0.030917      0.009058
     -2.23439      9.16775     11.04731        -0.018300     -0.011636      0.006099
      0.27029      5.84591     10.62248         0.015063     -0.003278      0.010988
     -1.91764      6.66377      6.70659        -0.022465      0.055378     -0.016860
      1.82554      6.98760      6.81988        -0.008308     -0.014950      0.000690
      7.10315      1.99771      6.45711         0.000841      0.006300      0.033072
      4.94133     10.77818     11.26339        -0.026971      0.022683     -0.015505
      7.02922      9.67997      1.98225        -0.038335     -0.000076      0.032222
     -4.80707     10.91223     11.53866        -0.012893     -0.000502      0.004435
      8.85784      2.87817      2.57554        -0.001901     -0.062259     -0.010723
      4.55496      5.32321      6.62704        -0.011712     -0.021094      0.009191
      5.06288      2.52921      2.37100         0.005417     -0.027791     -0.026840
      2.26187      9.19570     11.02536         0.013357      0.012653      0.053218
      0.16679     10.83056      6.75548         0.023680      0.002690      0.014010
      9.26050      5.16805      6.68122        -0.031528      0.026370      0.019664
      0.14270      2.57613     11.06992        -0.015449      0.003211     -0.021380
      2.17221      1.16826      2.00982         0.030880     -0.021712      0.050816
      6.98479      6.67096      2.32945         0.022966      0.007292     -0.032892
     11.53142      4.06528      2.05381         0.005703      0.007151      0.010454
     -2.56247     11.73675     10.76361         0.039001      0.019742      0.015129
     -1.88399      4.01083     11.33316         0.011053      0.061092     -0.043979
     -2.27794      4.17400      6.55199        -0.013834     -0.000109     -0.007630
      4.49655      7.93979      6.38091         0.044180     -0.037247     -0.000724
      4.88887      0.17189      7.06649        -0.020663      0.016925     -0.007343
      4.61954      8.28510     11.01837        -0.011748      0.027525      0.036562
      4.74809      8.02168      2.48065        -0.009190      0.042130     -0.030683
      4.74474      0.03538      2.40516        -0.041514     -0.015532      0.015962
     -4.50335      7.96590      6.64180         0.000592     -0.002451     -0.012100
      2.40196      4.22927     11.12792         0.010962     -0.054983      0.036175
      2.44173      3.64223      2.30805        -0.002425      0.017171     -0.031801
      9.33350      0.08496     11.19120         0.004691     -0.017970     -0.001300
      8.96458      8.14754      2.57379        -0.001096     -0.044370      0.028232
      9.09002      0.27669      7.02861        -0.012817     -0.021253      0.014995
      2.31515      4.33812      6.30929        -0.019916     -0.000869     -0.008278
     -4.47293      8.13767     10.77564         0.009350      0.030947      0.003794
      9.37877      0.26069      2.17113         0.019437      0.021595      0.013564
      0.19516      2.64609      2.22113        -0.014126      0.013103      0.022705
     -0.12378     10.72366     11.20133        -0.026335      0.014269      0.021810
     -2.45990      6.70114     11.01288         0.040692     -0.032238     -0.000263
     -0.02461      5.04506      6.94631         0.012557     -0.017233     -0.017628
      2.43900      9.83282      6.72899        -0.027440      0.017784     -0.015098
      4.31250      2.85037      6.70431        -0.014969      0.044466     -0.033502
      6.87242      9.18925     11.29953        -0.016396      0.009786     -0.001052
      4.45663     10.80893      2.23121         0.020784     -0.007925      0.012296
      2.62031      1.33366     11.27724        -0.000990     -0.007925     -0.028153
      9.26675      5.68844      2.32061        -0.038732      0.061727     -0.026753
      6.80299      6.62563      6.75716         0.009521      0.009592      0.019027
      6.98342      0.96956      2.67433        -0.010209      0.015938     -0.012313
     -2.09087      9.51053      6.57074         0.020176      0.026875     -0.018850
      2.74756      6.74678     10.77015         0.023952      0.043678      0.001182
      4.72132      5.36854      2.17530         0.020426      0.020059     -0.033567
     11.76419      1.57861     11.15538         0.030933      0.003120     -0.026980
     -4.46530     10.39924      1.86042        -0.007912      0.006699      0.011181
      9.68903      2.70755      6.49587        -0.032517     -0.026605      0.010654
     -1.17247      2.47792     13.17832         0.030133     -0.024261     -0.015902
     -1.33440     10.42385      8.88852         0.007652     -0.008847     -0.053348
     -1.75303      5.16975      8.75725        -0.003478      0.003012     -0.002967
      3.30118      8.32057      8.89897        -0.017078     -0.016782      0.049532
      5.28286      1.25114      4.50927         0.025557      0.018625     -0.005138
      5.29284      9.23511     13.23063         0.004672      0.016191     -0.035178
     -3.23440     12.02332     13.13719         0.005095      0.022256     -0.002236
     10.23609      4.22430      4.55977        -0.025852      0.000615      0.041740
      5.50839      6.42432      4.46142        -0.014654      0.027463      0.016633
     -2.80208      8.00153      8.90655         0.021890      0.000947      0.032260
      1.97723      5.19680      8.73717         0.006514     -0.000770     -0.018879
      4.01780      4.01455      4.53404         0.012828     -0.014861      0.018025
     10.91017      0.15832      0.20569         0.033136     -0.012397     -0.003151
      8.57419      8.81545      0.20399        -0.009727     -0.009857     -0.005530
      8.80004      1.12144      4.57440        -0.011604      0.010109      0.027130
      1.51769     10.74096      8.86774        -0.003261      0.012942     -0.060553
      1.62278      2.73579      0.15457         0.001820     -0.019445      0.049596
      8.36876      6.63919      4.44958        -0.004249     -0.010406      0.107558
 -----------------------------------------------------------------------------------
    total drift:                                0.211057     -0.272103     -0.439033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13743200 eV

  energy  without entropy=    -1006.13743200  energy(sigma->0) =    -1006.13743200
 
 d Force = 0.1839871E-02[-0.448E-03, 0.413E-02]  d Energy = 0.2060171E-02-0.220E-03
 d Force = 0.3049162E+02[ 0.305E+02, 0.305E+02]  d Ewald  = 0.3402070E+02-0.353E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2745: real time      2.2807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.24065      0.02879      0.11792
      0.02876     -0.21637     -0.15468
      0.11860     -0.15623     -0.20654
  FORCES: max atom, RMS     0.108144    0.045830
  FORCE total and by dimension    0.478475    0.107558
  Stress total and by dimension    0.474709    0.240646


--------------------------------------------------------------------------------------------------------


    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   :      43081.00 KBytes
  max/ min on nodes  :       1532.71        930.05

    ORTHCH:  cpu time      0.1760: real time      0.1764
    POTLOK:  cpu time      2.3070: real time      2.3129
    EDDIAG:  cpu time      0.4770: real time      0.4784
     LOOP+:  cpu time    277.9150: real time    278.6230


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    TRIAL :  cpu time      2.5436: real time      2.5503
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5507: real time      2.5574

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) : 0.5012861E-02  (-0.1805198E+00)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979500 magnetization      -0.0056115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61691.32526206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50163074
  PAW double counting   =     84687.71394678   -92121.33154683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.42103991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13241911 eV

  energy without entropy =    -1006.13241911  energy(sigma->0) =    -1006.13241911


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    TRIAL :  cpu time      3.1484: real time      3.1568
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1497: real time      3.1582

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.7445408E-02  (-0.7445409E-02)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979500 magnetization      -0.0056115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61691.32526206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50163074
  PAW double counting   =     84687.71394678   -92121.33154683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.42848531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13986452 eV

  energy without entropy =    -1006.13986452  energy(sigma->0) =    -1006.13986452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    TRIAL :  cpu time      3.2759: real time      3.2849
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2770: real time      3.2862

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.5052701E-03  (-0.5052685E-03)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979500 magnetization      -0.0056115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61691.32526206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50163074
  PAW double counting   =     84687.71394678   -92121.33154683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.42899058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14036979 eV

  energy without entropy =    -1006.14036979  energy(sigma->0) =    -1006.14036979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1723: real time      3.1808
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1732: real time      3.1821

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.4191241E-04  (-0.4191431E-04)
 number of electron     771.0000154 magnetization       1.0000001
 augmentation part      164.1979500 magnetization      -0.0056115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61691.32526206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50163074
  PAW double counting   =     84687.71394678   -92121.33154683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.42903250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14041170 eV

  energy without entropy =    -1006.14041170  energy(sigma->0) =    -1006.14041170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      3.4029: real time      3.4118
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      3.5531: real time      3.5626

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.6571834E-05  (-0.6571052E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1942640 magnetization      -0.0056213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61691.32526206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50163074
  PAW double counting   =     84687.71394678   -92121.33154683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21601.42903907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14041827 eV

  energy without entropy =    -1006.14041827  energy(sigma->0) =    -1006.14041827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4378
    SETDIJ:  cpu time      1.7821: real time      1.7867
    TRIAL :  cpu time      1.8037: real time      1.8085
    CORREC:  cpu time      3.1805: real time      3.1893
    CHARGE:  cpu time      0.1413: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.3450: real time      7.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1831194E-02  (-0.1237994E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1972678 magnetization      -0.0055613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61681.76740337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01331317
  PAW double counting   =     84694.82176530   -92128.58864382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.34747054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13858708 eV

  energy without entropy =    -1006.13858708  energy(sigma->0) =    -1006.13858708


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4417
    SETDIJ:  cpu time      1.8639: real time      1.8687
    TRIAL :  cpu time      1.6900: real time      1.6949
    CORREC:  cpu time      3.2066: real time      3.2151
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3495: real time      7.3696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185569E-03  (-0.9022278E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2075075 magnetization      -0.0056215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61682.48880618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04628253
  PAW double counting   =     84695.09066853   -92129.10919615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21609.40750655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13870564 eV

  energy without entropy =    -1006.13870564  energy(sigma->0) =    -1006.13870564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4639
    SETDIJ:  cpu time      1.8729: real time      1.8777
    TRIAL :  cpu time      1.7124: real time      1.7169
    CORREC:  cpu time      3.1826: real time      3.1910
    CHARGE:  cpu time      0.1616: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.3930: real time      7.4131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3531330E-03  (-0.2326054E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2086204 magnetization      -0.0056594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61688.33309810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41356754
  PAW double counting   =     84685.42652508   -92119.12192056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.25398490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13905877 eV

  energy without entropy =    -1006.13905877  energy(sigma->0) =    -1006.13905877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4753
    SETDIJ:  cpu time      1.8567: real time      1.8615
    TRIAL :  cpu time      1.7058: real time      1.7106
    CORREC:  cpu time      3.2146: real time      3.2231
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3897: real time      7.4095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286817E-03  (-0.1486226E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2114212 magnetization      -0.0056534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61687.77622899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38221988
  PAW double counting   =     84685.73319455   -92119.42293959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.78538548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13928745 eV

  energy without entropy =    -1006.13928745  energy(sigma->0) =    -1006.13928745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4284: real time      0.4294
    SETDIJ:  cpu time      1.8647: real time      1.8696
    TRIAL :  cpu time      1.8794: real time      1.8847
    CORREC:  cpu time      3.3081: real time      3.3170
    CHARGE:  cpu time      0.1757: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      7.6576: real time      7.6787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236481E-03  (-0.8994175E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2104478 magnetization      -0.0056326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61687.33799382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34864500
  PAW double counting   =     84686.79499518   -92120.66137827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.01353136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13941110 eV

  energy without entropy =    -1006.13941110  energy(sigma->0) =    -1006.13941110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8743: real time      1.8791
    TRIAL :  cpu time      1.6975: real time      1.7023
    CORREC:  cpu time      3.1982: real time      3.2069
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.3979: real time      7.4179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6233803E-04  (-0.3174474E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2085486 magnetization      -0.0056093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.72156092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30895404
  PAW double counting   =     84687.61489459   -92121.46174059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.60987273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13947344 eV

  energy without entropy =    -1006.13947344  energy(sigma->0) =    -1006.13947344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4745: real time      0.4758
    SETDIJ:  cpu time      1.8694: real time      1.8740
    TRIAL :  cpu time      1.7231: real time      1.7281
    CORREC:  cpu time      3.2331: real time      3.2418
    CHARGE:  cpu time      0.1509: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4521: real time      7.4726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254275E-04  (-0.1450366E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2063311 magnetization      -0.0055857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.49160069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29314282
  PAW double counting   =     84688.08167493   -92121.89105032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.86150489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13948598 eV

  energy without entropy =    -1006.13948598  energy(sigma->0) =    -1006.13948598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8444: real time      1.8492
    TRIAL :  cpu time      1.6988: real time      1.7036
    CORREC:  cpu time      3.1676: real time      3.1761
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3241: real time      7.3437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4999019E-06  (-0.9461465E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2049481 magnetization      -0.0055791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.37524872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28422817
  PAW double counting   =     84688.45312499   -92122.22243221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.00900989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13948548 eV

  energy without entropy =    -1006.13948548  energy(sigma->0) =    -1006.13948548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4300
    SETDIJ:  cpu time      1.8573: real time      1.8621
    TRIAL :  cpu time      1.8071: real time      1.8123
    CORREC:  cpu time      3.2705: real time      3.2791
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.5085: real time      7.5289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6061731E-05  (-0.1622499E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2020153 magnetization      -0.0055538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.31729088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28067259
  PAW double counting   =     84688.54323417   -92122.27805360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.09790600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13949154 eV

  energy without entropy =    -1006.13949154  energy(sigma->0) =    -1006.13949154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4549
    SETDIJ:  cpu time      1.8623: real time      1.8672
    TRIAL :  cpu time      1.7204: real time      1.7250
    CORREC:  cpu time     12.5629: real time     12.5968
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time     16.7614: real time     16.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623166E-04  (-0.1224729E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2007688 magnetization      -0.0054812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.22897581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27358723
  PAW double counting   =     84688.84070346   -92122.53756289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.21711194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13950777 eV

  energy without entropy =    -1006.13950777  energy(sigma->0) =    -1006.13950777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4523
    SETDIJ:  cpu time      1.8882: real time      1.8932
    TRIAL :  cpu time      1.7235: real time      1.7281
    CORREC:  cpu time      3.2155: real time      3.2242
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4166: real time      7.4367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2215214E-03  (-0.2792227E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2008804 magnetization      -0.0055007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61685.85966112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25178115
  PAW double counting   =     84688.58215826   -92122.30309347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.54032325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13928625 eV

  energy without entropy =    -1006.13928625  energy(sigma->0) =    -1006.13928625


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4258
    SETDIJ:  cpu time      1.8789: real time      1.8839
    TRIAL :  cpu time      1.9125: real time      1.9178
    CORREC:  cpu time      3.1377: real time      3.1461
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.5196: real time      7.5400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2780276E-03  (-0.3130931E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.2003370 magnetization      -0.0055107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.00812016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25808722
  PAW double counting   =     84688.73097526   -92122.48815422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.36220456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13956428 eV

  energy without entropy =    -1006.13956428  energy(sigma->0) =    -1006.13956428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4507
    SETDIJ:  cpu time      1.8580: real time      1.8628
    TRIAL :  cpu time      1.6925: real time      1.6970
    CORREC:  cpu time      3.1425: real time      3.1510
    CHARGE:  cpu time      0.1444: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.2876: real time      7.3077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2742156E-04  (-0.3130783E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1999544 magnetization      -0.0055045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.01935233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25915769
  PAW double counting   =     84688.69218939   -92122.41907844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.38236017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959170 eV

  energy without entropy =    -1006.13959170  energy(sigma->0) =    -1006.13959170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4253: real time      0.4263
    SETDIJ:  cpu time      1.8482: real time      1.8530
    TRIAL :  cpu time      1.7479: real time      1.7529
    CORREC:  cpu time      3.2285: real time      3.2372
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3957: real time      7.4156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9563373E-06  (-0.1580426E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1996094 magnetization      -0.0054946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.03409262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26031249
  PAW double counting   =     84688.64055465   -92122.34619792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.39002144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959266 eV

  energy without entropy =    -1006.13959266  energy(sigma->0) =    -1006.13959266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.8699: real time      1.8748
    TRIAL :  cpu time      1.7011: real time      1.7060
    CORREC:  cpu time      3.2064: real time      3.2150
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3625: real time      7.3826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1893059E-06  (-0.2284698E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1993861 magnetization      -0.0054840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.06701504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26231738
  PAW double counting   =     84688.58159555   -92122.27006566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.37627686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959247 eV

  energy without entropy =    -1006.13959247  energy(sigma->0) =    -1006.13959247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4306
    SETDIJ:  cpu time      1.8765: real time      1.8814
    TRIAL :  cpu time      1.8919: real time      1.8973
    CORREC:  cpu time      3.1874: real time      3.1959
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5240: real time      7.5445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976339E-05  (-0.2893348E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1989978 magnetization      -0.0054630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.11068635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26481579
  PAW double counting   =     84688.50835985   -92122.18622738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.34570852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959444 eV

  energy without entropy =    -1006.13959444  energy(sigma->0) =    -1006.13959444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8451: real time      1.8499
    TRIAL :  cpu time      1.6973: real time      1.7022
    CORREC:  cpu time      3.1647: real time      3.1733
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.2830: real time      7.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076806E-05  (-0.1560215E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1989547 magnetization      -0.0054580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.16701083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26829931
  PAW double counting   =     84688.37408340   -92122.03042367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.31439691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959652 eV

  energy without entropy =    -1006.13959652  energy(sigma->0) =    -1006.13959652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4304
    SETDIJ:  cpu time      1.8538: real time      1.8585
    TRIAL :  cpu time      1.7163: real time      1.7212
    CORREC:  cpu time      3.1495: real time      3.1580
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.2972: real time      7.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301785E-05  (-0.1433819E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1988622 magnetization      -0.0054503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.18621956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26945195
  PAW double counting   =     84688.32733258   -92121.98128092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.29873405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959782 eV

  energy without entropy =    -1006.13959782  energy(sigma->0) =    -1006.13959782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4672
    SETDIJ:  cpu time      1.8711: real time      1.8760
    TRIAL :  cpu time      1.6943: real time      1.6992
    CORREC:  cpu time      3.1939: real time      3.2025
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3640: real time      7.3841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304041E-05  (-0.1388732E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1986912 magnetization      -0.0054373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.21214407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27087654
  PAW double counting   =     84688.27904728   -92121.93003641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27719463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13959913 eV

  energy without entropy =    -1006.13959913  energy(sigma->0) =    -1006.13959913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4266
    SETDIJ:  cpu time      1.8527: real time      1.8575
    TRIAL :  cpu time      1.9474: real time      1.9529
    CORREC:  cpu time      3.2493: real time      3.2579
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.6200: real time      7.6408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1346023E-05  (-0.1151276E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1986414 magnetization      -0.0054266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.22759531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27185963
  PAW double counting   =     84688.22660690   -92121.86941704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.27090683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960047 eV

  energy without entropy =    -1006.13960047  energy(sigma->0) =    -1006.13960047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.8678: real time      1.8726
    TRIAL :  cpu time      1.6938: real time      1.6986
    CORREC:  cpu time      3.1481: real time      3.1565
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.2790: real time      7.2988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061431E-05  (-0.2346077E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1983565 magnetization      -0.0053908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.24991820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27295458
  PAW double counting   =     84688.20967763   -92121.85351476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.24865296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960153 eV

  energy without entropy =    -1006.13960153  energy(sigma->0) =    -1006.13960153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4427
    SETDIJ:  cpu time      1.8740: real time      1.8788
    TRIAL :  cpu time      1.7596: real time      1.7645
    CORREC:  cpu time      3.2327: real time      3.2414
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.4685: real time      7.4889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2300454E-05  (-0.7215203E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1982632 magnetization      -0.0053836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.29052014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27519295
  PAW double counting   =     84688.12779599   -92121.76188900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.22003580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960383 eV

  energy without entropy =    -1006.13960383  energy(sigma->0) =    -1006.13960383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      1.8612: real time      1.8661
    TRIAL :  cpu time      1.6943: real time      1.6989
    CORREC:  cpu time      3.1847: real time      3.1935
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3394: real time      7.3593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3346213E-06  (-0.5512733E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1981661 magnetization      -0.0053748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.28902279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27522874
  PAW double counting   =     84688.10684283   -92121.73538411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.22712101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960417 eV

  energy without entropy =    -1006.13960417  energy(sigma->0) =    -1006.13960417


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4279
    SETDIJ:  cpu time      1.8489: real time      1.8537
    TRIAL :  cpu time      1.8131: real time      1.8183
    CORREC:  cpu time      3.2399: real time      3.2486
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.4738: real time      7.4942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8993084E-08  (-0.5669022E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1981259 magnetization      -0.0053689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.29636092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27566118
  PAW double counting   =     84688.08472691   -92121.70936026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.22412324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960416 eV

  energy without entropy =    -1006.13960416  energy(sigma->0) =    -1006.13960416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4394
    SETDIJ:  cpu time      1.8546: real time      1.8592
    TRIAL :  cpu time      1.7745: real time      1.7796
    CORREC:  cpu time      2.6677: real time      2.6747
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      6.8846: real time      6.9033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2671732E-06  ( 0.8234373E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1979856 magnetization      -0.0053605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.31002421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27630927
  PAW double counting   =     84688.07639795   -92121.70167954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.21046007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960443 eV

  energy without entropy =    -1006.13960443  energy(sigma->0) =    -1006.13960443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      1.8592: real time      1.8638
    TRIAL :  cpu time      1.6961: real time      1.7010
    CORREC:  cpu time      3.1548: real time      3.1632
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.3318: real time      7.3517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362438E-05  (-0.2507515E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1977881 magnetization      -0.0053388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.31422566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27663102
  PAW double counting   =     84688.04675259   -92121.66532314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.21329277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960579 eV

  energy without entropy =    -1006.13960579  energy(sigma->0) =    -1006.13960579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4604
    SETDIJ:  cpu time      1.8765: real time      1.8814
    TRIAL :  cpu time      1.7789: real time      1.7840
    CORREC:  cpu time      2.6810: real time      2.6877
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      6.9441: real time      6.9628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3505600E-05  ( 0.1021835E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1967381 magnetization      -0.0052932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.39574826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28040935
  PAW double counting   =     84688.00627480   -92121.63184371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.12855365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13960929 eV

  energy without entropy =    -1006.13960929  energy(sigma->0) =    -1006.13960929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4863
    SETDIJ:  cpu time      1.8530: real time      1.8578
    TRIAL :  cpu time      1.7301: real time      1.7347
    CORREC:  cpu time      3.4678: real time      3.4771
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.6792: real time      7.7002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251344E-04  (-0.6655495E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951301 magnetization      -0.0052348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.49958418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28594660
  PAW double counting   =     84687.79696438   -92121.38821933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06458145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13962181 eV

  energy without entropy =    -1006.13962181  energy(sigma->0) =    -1006.13962181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      1.8554: real time      1.8600
    TRIAL :  cpu time      1.7247: real time      1.7297
    CORREC:  cpu time      3.1303: real time      3.1387
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.3256: real time      7.3456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6711663E-05  (-0.2798052E-05)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1953181 magnetization      -0.0052310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.53205659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28882208
  PAW double counting   =     84687.48694849   -92120.99898802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.11420666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13962852 eV

  energy without entropy =    -1006.13962852  energy(sigma->0) =    -1006.13962852


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      1.8540: real time      1.8588
    TRIAL :  cpu time      1.6942: real time      1.6988
    CORREC:  cpu time      3.1562: real time      3.1649
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.3009: real time      7.3211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2872373E-05  (-0.4983631E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1953826 magnetization      -0.0052308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.56876005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29022412
  PAW double counting   =     84687.53706010   -92121.06781162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06019612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963139 eV

  energy without entropy =    -1006.13963139  energy(sigma->0) =    -1006.13963139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4319: real time      0.4329
    SETDIJ:  cpu time      1.8630: real time      1.8678
    TRIAL :  cpu time      1.7731: real time      1.7781
    CORREC:  cpu time      3.1428: real time      3.1512
    CHARGE:  cpu time      0.1719: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      7.3840: real time      7.4038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8245115E-06  (-0.1965045E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1953552 magnetization      -0.0052336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.58228631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29069291
  PAW double counting   =     84687.56875986   -92121.10690500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.03974585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963222 eV

  energy without entropy =    -1006.13963222  energy(sigma->0) =    -1006.13963222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5100: real time      0.5115
    SETDIJ:  cpu time      1.8724: real time      1.8772
    TRIAL :  cpu time      1.7125: real time      1.7171
    CORREC:  cpu time      3.2537: real time      3.2626
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.5041: real time      7.5247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1885928E-07  (-0.5200660E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951833 magnetization      -0.0052367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.57888242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29047456
  PAW double counting   =     84687.58943675   -92121.12682462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.04368866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963224 eV

  energy without entropy =    -1006.13963224  energy(sigma->0) =    -1006.13963224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8694: real time      1.8743
    TRIAL :  cpu time      1.7564: real time      1.7614
    CORREC:  cpu time      3.1364: real time      3.1447
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3633: real time      7.3832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6374030E-06  (-0.6464066E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1952385 magnetization      -0.0052365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.54915899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28916686
  PAW double counting   =     84687.60116683   -92121.12567180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.08498795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963287 eV

  energy without entropy =    -1006.13963287  energy(sigma->0) =    -1006.13963287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4317
    SETDIJ:  cpu time      1.8687: real time      1.8735
    TRIAL :  cpu time      1.6874: real time      1.6923
    CORREC:  cpu time      2.6832: real time      2.6902
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.8089: real time      6.8272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112831E-06  ( 0.2383429E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1952539 magnetization      -0.0052390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.56065870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28958287
  PAW double counting   =     84687.62353726   -92121.15409837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06784881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963358 eV

  energy without entropy =    -1006.13963358  energy(sigma->0) =    -1006.13963358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      1.8466: real time      1.8514
    TRIAL :  cpu time      1.7685: real time      1.7736
    CORREC:  cpu time      2.6625: real time      2.6696
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.8433: real time      6.8620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5703623E-06  ( 0.9195056E-07)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1952015 magnetization      -0.0052437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.56550108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28970409
  PAW double counting   =     84687.65013567   -92121.18385016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.05997484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963415 eV

  energy without entropy =    -1006.13963415  energy(sigma->0) =    -1006.13963415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4473
    SETDIJ:  cpu time      1.8706: real time      1.8754
    TRIAL :  cpu time      1.7590: real time      1.7640
    CORREC:  cpu time      2.6841: real time      2.6912
    CHARGE:  cpu time      0.1645: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      6.9258: real time      6.9442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7035560E-06  ( 0.1597819E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951629 magnetization      -0.0052460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.55822305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28933262
  PAW double counting   =     84687.67158967   -92121.20271289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.06947338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963486 eV

  energy without entropy =    -1006.13963486  energy(sigma->0) =    -1006.13963486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4979: real time      0.4991
    SETDIJ:  cpu time      1.8510: real time      1.8558
    TRIAL :  cpu time      1.7457: real time      1.7508
    CORREC:  cpu time      2.6556: real time      2.6623
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.8883: real time      6.9071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2999295E-06  ( 0.1419681E-06)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951215 magnetization      -0.0052507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.55248345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28907720
  PAW double counting   =     84687.67819194   -92121.20677108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.07750194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963516 eV

  energy without entropy =    -1006.13963516  energy(sigma->0) =    -1006.13963516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8565: real time      1.8613
    TRIAL :  cpu time      1.7566: real time      1.7616
    CORREC:  cpu time      3.1511: real time      3.1595
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3260: real time      7.3458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3225869E-06  (-0.6122054E-07)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951215 magnetization      -0.0052536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.54790191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28884857
  PAW double counting   =     84687.69508667   -92121.22169072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.08383027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963548 eV

  energy without entropy =    -1006.13963548  energy(sigma->0) =    -1006.13963548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      1.8605: real time      1.8653
    TRIAL :  cpu time      1.7429: real time      1.7479
    CORREC:  cpu time      3.2094: real time      3.2179
    EDDIAG:  cpu time      0.4596: real time      0.4610
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.8786: real time      7.8999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5630136E-07  (-0.2561867E-07)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951118 magnetization      -0.0052556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.16519866
  Ewald energy   TEWEN  =     -8097.71218810
  -Hartree energ DENC   =    -61686.54967737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28890283
  PAW double counting   =     84687.70522092   -92121.23262231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21606.08131177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13963554 eV

  energy without entropy =    -1006.13963554  energy(sigma->0) =    -1006.13963554


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.2818


 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 -85.8368       2 -52.8634       3 -52.1087       4 -52.5755       5 -53.3208
       6 -52.1995       7 -52.2367       8 -53.3047       9 -53.0349      10-104.4359
      11-105.3897      12-105.2393      13-105.1731      14-104.7461      15-104.6986
      16-104.4998      17-105.1630      18-105.4859      19-105.7972      20-104.7879
      21-106.0683      22-105.0776      23-104.5228      24 -85.6838      25 -85.5197
      26 -85.1392      27 -85.0011      28 -85.4655      29 -85.7200      30 -85.6023
      31 -84.2622      32 -85.1646      33 -84.9498      34 -84.4186      35 -84.7344
      36 -85.3272      37 -85.1595      38-124.7229      39-125.7958      40-124.1112
      41-125.3402      42-124.3445      43-124.3236      44-125.3047      45-125.4544
      46-125.4398      47-124.0585      48-125.6138      49-125.0936      50-125.8134
      51-125.6249      52-125.3183      53-124.5947      54-124.8863      55-125.7942
      56-122.4152      57-125.8143      58-124.6191      59-126.7887      60-123.6878
      61-123.7039      62-126.7663      63-123.8300      64-125.1281      65-122.3999
      66-123.8408      67-124.6729      68-122.6105      69-126.6358      70-125.9161
      71-125.9028      72-125.2312      73-125.5787      74-124.5310      75-124.0063
      76-125.0403      77-126.3007      78-125.1261      79-125.1170      80-125.5365
      81-124.9309      82-125.1157      83-125.1369      84-123.5471      85-125.8052
      86-123.6049      87-126.0274      88-123.7812      89-124.5007      90-125.5708
      91-126.2213      92-124.5401      93-124.8508      94-125.5457      95-125.5629
      96-125.0896      97-125.5381      98-125.3324      99-125.3705     100-124.5648
     101-125.0019     102-125.0656     103-125.2210     104-124.9112     105-125.6438
     106-125.2275     107-125.1751     108-124.7790     109-125.2234
 
 
 
 E-fermi :   1.6189     XC(G=0):  -6.8955     alpha+bet : -6.3290

 Fermi energy:         1.6188619952

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2680      1.00000
      2    -139.2512      1.00000
      3    -138.9813      1.00000
      4    -138.7989      1.00000
      5    -138.5156      1.00000
      6    -138.1717      1.00000
      7    -138.1329      1.00000
      8    -138.0432      1.00000
      9    -113.1520      1.00000
     10    -106.8908      1.00000
     11    -106.6214      1.00000
     12    -106.3117      1.00000
     13    -106.2107      1.00000
     14    -106.0638      1.00000
     15    -105.9950      1.00000
     16    -105.9850      1.00000
     17    -105.9024      1.00000
     18    -105.6112      1.00000
     19    -105.5698      1.00000
     20    -105.5220      1.00000
     21    -105.3471      1.00000
     22    -105.3237      1.00000
     23    -105.2597      1.00000
     24     -93.5145      1.00000
     25     -93.5038      1.00000
     26     -93.4936      1.00000
     27     -93.4705      1.00000
     28     -93.4432      1.00000
     29     -93.4260      1.00000
     30     -93.2241      1.00000
     31     -93.2069      1.00000
     32     -93.1608      1.00000
     33     -93.0487      1.00000
     34     -93.0231      1.00000
     35     -92.9675      1.00000
     36     -92.7773      1.00000
     37     -92.7332      1.00000
     38     -92.6796      1.00000
     39     -92.4424      1.00000
     40     -92.4027      1.00000
     41     -92.3773      1.00000
     42     -92.3557      1.00000
     43     -92.3331      1.00000
     44     -92.3129      1.00000
     45     -92.2837      1.00000
     46     -92.2548      1.00000
     47     -92.2034      1.00000
     48     -69.0932      1.00000
     49     -69.0691      1.00000
     50     -69.0482      1.00000
     51     -66.6323      1.00000
     52     -66.6202      1.00000
     53     -66.6094      1.00000
     54     -66.3677      1.00000
     55     -66.3480      1.00000
     56     -66.3352      1.00000
     57     -66.0712      1.00000
     58     -66.0454      1.00000
     59     -66.0032      1.00000
     60     -65.9720      1.00000
     61     -65.9357      1.00000
     62     -65.9142      1.00000
     63     -65.8347      1.00000
     64     -65.7823      1.00000
     65     -65.7592      1.00000
     66     -65.7562      1.00000
     67     -65.7450      1.00000
     68     -65.7270      1.00000
     69     -65.7209      1.00000
     70     -65.6901      1.00000
     71     -65.6756      1.00000
     72     -65.6580      1.00000
     73     -65.6370      1.00000
     74     -65.5966      1.00000
     75     -65.3970      1.00000
     76     -65.3451      1.00000
     77     -65.3378      1.00000
     78     -65.3112      1.00000
     79     -65.3002      1.00000
     80     -65.2757      1.00000
     81     -65.2634      1.00000
     82     -65.2435      1.00000
     83     -65.1851      1.00000
     84     -65.1290      1.00000
     85     -65.1078      1.00000
     86     -65.0889      1.00000
     87     -65.0540      1.00000
     88     -65.0181      1.00000
     89     -65.0087      1.00000
     90     -65.0048      1.00000
     91     -64.9902      1.00000
     92     -64.9337      1.00000
     93     -25.4698      1.00000
     94     -25.4090      1.00000
     95     -25.3240      1.00000
     96     -24.6315      1.00000
     97     -24.5987      1.00000
     98     -24.5675      1.00000
     99     -24.4058      1.00000
    100     -24.3674      1.00000
    101     -24.3162      1.00000
    102     -24.2755      1.00000
    103     -24.1253      1.00000
    104     -24.1213      1.00000
    105     -23.7711      1.00000
    106     -23.6007      1.00000
    107     -23.2581      1.00000
    108     -22.9709      1.00000
    109     -22.8672      1.00000
    110     -22.8433      1.00000
    111     -22.7144      1.00000
    112     -22.6866      1.00000
    113     -22.6533      1.00000
    114     -22.5744      1.00000
    115     -22.4698      1.00000
    116     -22.4625      1.00000
    117     -22.3654      1.00000
    118     -22.3228      1.00000
    119     -22.3138      1.00000
    120     -22.2747      1.00000
    121     -22.2220      1.00000
    122     -22.2073      1.00000
    123     -22.1550      1.00000
    124     -22.1365      1.00000
    125     -22.0660      1.00000
    126     -22.0512      1.00000
    127     -22.0343      1.00000
    128     -22.0097      1.00000
    129     -21.9078      1.00000
    130     -21.8966      1.00000
    131     -21.8726      1.00000
    132     -21.8550      1.00000
    133     -21.8359      1.00000
    134     -21.8072      1.00000
    135     -21.7917      1.00000
    136     -21.7906      1.00000
    137     -21.7220      1.00000
    138     -21.6799      1.00000
    139     -21.6377      1.00000
    140     -21.5604      1.00000
    141     -21.5322      1.00000
    142     -21.4672      1.00000
    143     -21.4296      1.00000
    144     -21.3496      1.00000
    145     -21.3249      1.00000
    146     -21.2502      1.00000
    147     -21.1787      1.00000
    148     -21.1356      1.00000
    149     -21.0577      1.00000
    150     -20.7955      1.00000
    151     -20.7120      1.00000
    152     -20.5739      1.00000
    153     -20.5407      1.00000
    154     -20.5350      1.00000
    155     -20.4456      1.00000
    156     -20.2885      1.00000
    157     -20.2156      1.00000
    158     -20.1708      1.00000
    159     -20.0752      1.00000
    160     -19.9377      1.00000
    161     -19.8679      1.00000
    162     -18.6831      1.00000
    163     -18.4927      1.00000
    164     -18.4626      1.00000
    165     -13.8848      1.00000
    166     -13.6654      1.00000
    167     -13.3928      1.00000
    168     -12.6662      1.00000
    169     -12.5085      1.00000
    170     -12.3967      1.00000
    171     -12.2643      1.00000
    172     -11.7225      1.00000
    173     -11.6506      1.00000
    174     -11.5676      1.00000
    175     -11.4487      1.00000
    176     -11.3329      1.00000
    177     -11.1598      1.00000
    178     -10.9274      1.00000
    179     -10.7725      1.00000
    180     -10.6012      1.00000
    181     -10.4861      1.00000
    182     -10.3898      1.00000
    183     -10.2613      1.00000
    184     -10.0994      1.00000
    185     -10.0566      1.00000
    186     -10.0307      1.00000
    187      -9.9702      1.00000
    188      -9.9057      1.00000
    189      -9.7911      1.00000
    190      -9.7810      1.00000
    191      -9.7498      1.00000
    192      -9.6441      1.00000
    193      -9.5963      1.00000
    194      -9.5120      1.00000
    195      -9.4409      1.00000
    196      -9.3868      1.00000
    197      -9.2865      1.00000
    198      -9.2189      1.00000
    199      -9.1706      1.00000
    200      -9.1079      1.00000
    201      -9.0808      1.00000
    202      -9.0100      1.00000
    203      -8.9679      1.00000
    204      -8.9441      1.00000
    205      -8.8610      1.00000
    206      -8.8201      1.00000
    207      -8.7128      1.00000
    208      -8.6633      1.00000
    209      -8.6373      1.00000
    210      -8.6092      1.00000
    211      -8.5821      1.00000
    212      -8.5546      1.00000
    213      -8.5048      1.00000
    214      -8.4673      1.00000
    215      -8.4042      1.00000
    216      -8.3046      1.00000
    217      -8.2122      1.00000
    218      -8.1117      1.00000
    219      -7.9397      1.00000
    220      -7.7465      1.00000
    221      -7.7322      1.00000
    222      -7.6690      1.00000
    223      -7.5749      1.00000
    224      -7.4558      1.00000
    225      -7.3535      1.00000
    226      -7.2865      1.00000
    227      -7.2524      1.00000
    228      -7.2043      1.00000
    229      -7.1079      1.00000
    230      -6.9828      1.00000
    231      -6.9509      1.00000
    232      -6.9040      1.00000
    233      -6.8604      1.00000
    234      -6.7571      1.00000
    235      -6.7428      1.00000
    236      -6.6909      1.00000
    237      -6.6266      1.00000
    238      -6.5549      1.00000
    239      -6.5516      1.00000
    240      -6.5408      1.00000
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    242      -6.4920      1.00000
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    244      -6.4133      1.00000
    245      -6.3863      1.00000
    246      -6.3739      1.00000
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    249      -6.2904      1.00000
    250      -6.2747      1.00000
    251      -6.2691      1.00000
    252      -6.2232      1.00000
    253      -6.2169      1.00000
    254      -6.1770      1.00000
    255      -6.1493      1.00000
    256      -6.1071      1.00000
    257      -6.0796      1.00000
    258      -6.0246      1.00000
    259      -5.9767      1.00000
    260      -5.9722      1.00000
    261      -5.9226      1.00000
    262      -5.8893      1.00000
    263      -5.8285      1.00000
    264      -5.7344      1.00000
    265      -5.7034      1.00000
    266      -5.6947      1.00000
    267      -5.6718      1.00000
    268      -5.6639      1.00000
    269      -5.6140      1.00000
    270      -5.5484      1.00000
    271      -5.5057      1.00000
    272      -5.4677      1.00000
    273      -5.4420      1.00000
    274      -5.3944      1.00000
    275      -5.3150      1.00000
    276      -5.2884      1.00000
    277      -5.2599      1.00000
    278      -5.2302      1.00000
    279      -5.2033      1.00000
    280      -5.1758      1.00000
    281      -5.1324      1.00000
    282      -5.1255      1.00000
    283      -5.1023      1.00000
    284      -5.0664      1.00000
    285      -5.0479      1.00000
    286      -5.0276      1.00000
    287      -4.9979      1.00000
    288      -4.9726      1.00000
    289      -4.9328      1.00000
    290      -4.9128      1.00000
    291      -4.8925      1.00000
    292      -4.8490      1.00000
    293      -4.8455      1.00000
    294      -4.8026      1.00000
    295      -4.7832      1.00000
    296      -4.7463      1.00000
    297      -4.7170      1.00000
    298      -4.6914      1.00000
    299      -4.6874      1.00000
    300      -4.6624      1.00000
    301      -4.5841      1.00000
    302      -4.5761      1.00000
    303      -4.5716      1.00000
    304      -4.5336      1.00000
    305      -4.5054      1.00000
    306      -4.5023      1.00000
    307      -4.4659      1.00000
    308      -4.4593      1.00000
    309      -4.4391      1.00000
    310      -4.3909      1.00000
    311      -4.3666      1.00000
    312      -4.3629      1.00000
    313      -4.3425      1.00000
    314      -4.3200      1.00000
    315      -4.3143      1.00000
    316      -4.2628      1.00000
    317      -4.2211      1.00000
    318      -4.2104      1.00000
    319      -4.1365      1.00000
    320      -4.1153      1.00000
    321      -4.1107      1.00000
    322      -4.0856      1.00000
    323      -4.0486      1.00000
    324      -4.0447      1.00000
    325      -4.0290      1.00000
    326      -4.0100      1.00000
    327      -3.9908      1.00000
    328      -3.9720      1.00000
    329      -3.9601      1.00000
    330      -3.9467      1.00000
    331      -3.9095      1.00000
    332      -3.8921      1.00000
    333      -3.8711      1.00000
    334      -3.8587      1.00000
    335      -3.8175      1.00000
    336      -3.8020      1.00000
    337      -3.7663      1.00000
    338      -3.7572      1.00000
    339      -3.7137      1.00000
    340      -3.6816      1.00000
    341      -3.6460      1.00000
    342      -3.6213      1.00000
    343      -3.5867      1.00000
    344      -3.5816      1.00000
    345      -3.5482      1.00000
    346      -3.5331      1.00000
    347      -3.4872      1.00000
    348      -3.4686      1.00000
    349      -3.4338      1.00000
    350      -3.4270      1.00000
    351      -3.3903      1.00000
    352      -3.3620      1.00000
    353      -3.3260      1.00000
    354      -3.2848      1.00000
    355      -3.2634      1.00000
    356      -3.2195      1.00000
    357      -3.2056      1.00000
    358      -3.1608      1.00000
    359      -3.1401      1.00000
    360      -3.1039      1.00000
    361      -3.0890      1.00000
    362      -3.0721      1.00000
    363      -3.0319      1.00000
    364      -2.9914      1.00000
    365      -2.9575      1.00000
    366      -2.9237      1.00000
    367      -2.8891      1.00000
    368      -2.8814      1.00000
    369      -2.8288      1.00000
    370      -2.8018      1.00000
    371      -2.7302      1.00000
    372      -2.6929      1.00000
    373      -2.6092      1.00000
    374      -2.5074      1.00000
    375      -2.4031      1.00000
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    377      -2.1531      1.00000
    378      -2.1442      1.00000
    379      -1.9803      1.00000
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    381       0.1709      1.00000
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    383       0.2242      1.00000
    384       0.2460      1.00000
    385       0.2610      1.00000
    386       1.1044      1.00000
    387       3.6301      0.00000
    388       4.3651      0.00000
    389       4.4579      0.00000
    390       4.6650      0.00000
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    392       5.0458      0.00000
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    417       6.7964      0.00000
    418       6.8111      0.00000
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    520       9.8784      0.00000
 Fermi energy:         1.6188619952

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2681      1.00000
      2    -139.2512      1.00000
      3    -138.9814      1.00000
      4    -138.7989      1.00000
      5    -138.5155      1.00000
      6    -138.1718      1.00000
      7    -138.1330      1.00000
      8    -138.0431      1.00000
      9    -113.1228      1.00000
     10    -106.8908      1.00000
     11    -106.6214      1.00000
     12    -106.3117      1.00000
     13    -106.2107      1.00000
     14    -106.0637      1.00000
     15    -105.9950      1.00000
     16    -105.9850      1.00000
     17    -105.9024      1.00000
     18    -105.6111      1.00000
     19    -105.5698      1.00000
     20    -105.5220      1.00000
     21    -105.3471      1.00000
     22    -105.3237      1.00000
     23    -105.2597      1.00000
     24     -93.5145      1.00000
     25     -93.5038      1.00000
     26     -93.4936      1.00000
     27     -93.4705      1.00000
     28     -93.4432      1.00000
     29     -93.4260      1.00000
     30     -93.2240      1.00000
     31     -93.2067      1.00000
     32     -93.1607      1.00000
     33     -93.0485      1.00000
     34     -93.0229      1.00000
     35     -92.9672      1.00000
     36     -92.7774      1.00000
     37     -92.7333      1.00000
     38     -92.6796      1.00000
     39     -92.4423      1.00000
     40     -92.4027      1.00000
     41     -92.3772      1.00000
     42     -92.3557      1.00000
     43     -92.3329      1.00000
     44     -92.3129      1.00000
     45     -92.2837      1.00000
     46     -92.2548      1.00000
     47     -92.2034      1.00000
     48     -69.0636      1.00000
     49     -69.0140      1.00000
     50     -68.9965      1.00000
     51     -66.6323      1.00000
     52     -66.6202      1.00000
     53     -66.6094      1.00000
     54     -66.3677      1.00000
     55     -66.3480      1.00000
     56     -66.3351      1.00000
     57     -66.0710      1.00000
     58     -66.0453      1.00000
     59     -66.0032      1.00000
     60     -65.9720      1.00000
     61     -65.9356      1.00000
     62     -65.9142      1.00000
     63     -65.8346      1.00000
     64     -65.7822      1.00000
     65     -65.7591      1.00000
     66     -65.7562      1.00000
     67     -65.7450      1.00000
     68     -65.7270      1.00000
     69     -65.7208      1.00000
     70     -65.6901      1.00000
     71     -65.6756      1.00000
     72     -65.6580      1.00000
     73     -65.6370      1.00000
     74     -65.5967      1.00000
     75     -65.3969      1.00000
     76     -65.3450      1.00000
     77     -65.3379      1.00000
     78     -65.3113      1.00000
     79     -65.3002      1.00000
     80     -65.2757      1.00000
     81     -65.2634      1.00000
     82     -65.2437      1.00000
     83     -65.1851      1.00000
     84     -65.1290      1.00000
     85     -65.1078      1.00000
     86     -65.0889      1.00000
     87     -65.0540      1.00000
     88     -65.0181      1.00000
     89     -65.0087      1.00000
     90     -65.0048      1.00000
     91     -64.9902      1.00000
     92     -64.9337      1.00000
     93     -25.4698      1.00000
     94     -25.4015      1.00000
     95     -25.3239      1.00000
     96     -24.6314      1.00000
     97     -24.5985      1.00000
     98     -24.5674      1.00000
     99     -24.4056      1.00000
    100     -24.3671      1.00000
    101     -24.3160      1.00000
    102     -24.2646      1.00000
    103     -24.1248      1.00000
    104     -24.1167      1.00000
    105     -23.7711      1.00000
    106     -23.6006      1.00000
    107     -23.2580      1.00000
    108     -22.9680      1.00000
    109     -22.8669      1.00000
    110     -22.8428      1.00000
    111     -22.7068      1.00000
    112     -22.6847      1.00000
    113     -22.6336      1.00000
    114     -22.5731      1.00000
    115     -22.4692      1.00000
    116     -22.4623      1.00000
    117     -22.3645      1.00000
    118     -22.3140      1.00000
    119     -22.3035      1.00000
    120     -22.2651      1.00000
    121     -22.2183      1.00000
    122     -22.2051      1.00000
    123     -22.1547      1.00000
    124     -22.1362      1.00000
    125     -22.0631      1.00000
    126     -22.0509      1.00000
    127     -22.0303      1.00000
    128     -22.0033      1.00000
    129     -21.9074      1.00000
    130     -21.8961      1.00000
    131     -21.8725      1.00000
    132     -21.8543      1.00000
    133     -21.8357      1.00000
    134     -21.8057      1.00000
    135     -21.7909      1.00000
    136     -21.7895      1.00000
    137     -21.7219      1.00000
    138     -21.6797      1.00000
    139     -21.6376      1.00000
    140     -21.5597      1.00000
    141     -21.5236      1.00000
    142     -21.4620      1.00000
    143     -21.4290      1.00000
    144     -21.3495      1.00000
    145     -21.3249      1.00000
    146     -21.2495      1.00000
    147     -21.1782      1.00000
    148     -21.1354      1.00000
    149     -21.0574      1.00000
    150     -20.7953      1.00000
    151     -20.7119      1.00000
    152     -20.5730      1.00000
    153     -20.5369      1.00000
    154     -20.5327      1.00000
    155     -20.4451      1.00000
    156     -20.2875      1.00000
    157     -20.2145      1.00000
    158     -20.1708      1.00000
    159     -20.0730      1.00000
    160     -19.9377      1.00000
    161     -19.8678      1.00000
    162     -18.6643      1.00000
    163     -18.4927      1.00000
    164     -18.4626      1.00000
    165     -13.8846      1.00000
    166     -13.6611      1.00000
    167     -13.3924      1.00000
    168     -12.6656      1.00000
    169     -12.5080      1.00000
    170     -12.3961      1.00000
    171     -12.2636      1.00000
    172     -11.7220      1.00000
    173     -11.6469      1.00000
    174     -11.5646      1.00000
    175     -11.4467      1.00000
    176     -11.3307      1.00000
    177     -11.1595      1.00000
    178     -10.9260      1.00000
    179     -10.7722      1.00000
    180     -10.6002      1.00000
    181     -10.4834      1.00000
    182     -10.3885      1.00000
    183     -10.2539      1.00000
    184     -10.0981      1.00000
    185     -10.0552      1.00000
    186     -10.0293      1.00000
    187      -9.9630      1.00000
    188      -9.9003      1.00000
    189      -9.7898      1.00000
    190      -9.7746      1.00000
    191      -9.7446      1.00000
    192      -9.6424      1.00000
    193      -9.5942      1.00000
    194      -9.5104      1.00000
    195      -9.4399      1.00000
    196      -9.3864      1.00000
    197      -9.2856      1.00000
    198      -9.2162      1.00000
    199      -9.1690      1.00000
    200      -9.1063      1.00000
    201      -9.0797      1.00000
    202      -9.0079      1.00000
    203      -8.9651      1.00000
    204      -8.9426      1.00000
    205      -8.8553      1.00000
    206      -8.8189      1.00000
    207      -8.7115      1.00000
    208      -8.6624      1.00000
    209      -8.6359      1.00000
    210      -8.6085      1.00000
    211      -8.5806      1.00000
    212      -8.5522      1.00000
    213      -8.5040      1.00000
    214      -8.4665      1.00000
    215      -8.4023      1.00000
    216      -8.3037      1.00000
    217      -8.2115      1.00000
    218      -8.1101      1.00000
    219      -7.9395      1.00000
    220      -7.7457      1.00000
    221      -7.7314      1.00000
    222      -7.6675      1.00000
    223      -7.5734      1.00000
    224      -7.4534      1.00000
    225      -7.3526      1.00000
    226      -7.2845      1.00000
    227      -7.2460      1.00000
    228      -7.1921      1.00000
    229      -7.1059      1.00000
    230      -6.9748      1.00000
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    232      -6.9027      1.00000
    233      -6.8589      1.00000
    234      -6.7544      1.00000
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    236      -6.6811      1.00000
    237      -6.6146      1.00000
    238      -6.5533      1.00000
    239      -6.5458      1.00000
    240      -6.5363      1.00000
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    242      -6.4840      1.00000
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    244      -6.4107      1.00000
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    250      -6.2728      1.00000
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    253      -6.2124      1.00000
    254      -6.1761      1.00000
    255      -6.1486      1.00000
    256      -6.1065      1.00000
    257      -6.0784      1.00000
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    259      -5.9760      1.00000
    260      -5.9686      1.00000
    261      -5.9173      1.00000
    262      -5.8844      1.00000
    263      -5.8244      1.00000
    264      -5.7334      1.00000
    265      -5.7015      1.00000
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    267      -5.6709      1.00000
    268      -5.6588      1.00000
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    272      -5.4654      1.00000
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    276      -5.2815      1.00000
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    280      -5.1714      1.00000
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    289      -4.9299      1.00000
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    429       7.1648      0.00000
    430       7.2223      0.00000
    431       7.2314      0.00000
    432       7.2557      0.00000
    433       7.2887      0.00000
    434       7.3137      0.00000
    435       7.3250      0.00000
    436       7.3458      0.00000
    437       7.3765      0.00000
    438       7.3961      0.00000
    439       7.4361      0.00000
    440       7.4609      0.00000
    441       7.4929      0.00000
    442       7.5376      0.00000
    443       7.5580      0.00000
    444       7.5783      0.00000
    445       7.6193      0.00000
    446       7.6532      0.00000
    447       7.6610      0.00000
    448       7.6917      0.00000
    449       7.7000      0.00000
    450       7.7235      0.00000
    451       7.7547      0.00000
    452       7.8000      0.00000
    453       7.8313      0.00000
    454       7.8434      0.00000
    455       7.8927      0.00000
    456       7.9008      0.00000
    457       7.9465      0.00000
    458       7.9680      0.00000
    459       7.9828      0.00000
    460       7.9921      0.00000
    461       8.0592      0.00000
    462       8.0638      0.00000
    463       8.0939      0.00000
    464       8.1100      0.00000
    465       8.1225      0.00000
    466       8.1638      0.00000
    467       8.2255      0.00000
    468       8.2435      0.00000
    469       8.2721      0.00000
    470       8.3250      0.00000
    471       8.3445      0.00000
    472       8.3698      0.00000
    473       8.3751      0.00000
    474       8.4240      0.00000
    475       8.4396      0.00000
    476       8.4810      0.00000
    477       8.5037      0.00000
    478       8.5347      0.00000
    479       8.5768      0.00000
    480       8.5920      0.00000
    481       8.6405      0.00000
    482       8.6688      0.00000
    483       8.7021      0.00000
    484       8.7275      0.00000
    485       8.7428      0.00000
    486       8.7862      0.00000
    487       8.8039      0.00000
    488       8.8263      0.00000
    489       8.8425      0.00000
    490       8.9483      0.00000
    491       8.9629      0.00000
    492       8.9998      0.00000
    493       9.0190      0.00000
    494       9.0444      0.00000
    495       9.0857      0.00000
    496       9.1024      0.00000
    497       9.1175      0.00000
    498       9.1513      0.00000
    499       9.1735      0.00000
    500       9.2088      0.00000
    501       9.2395      0.00000
    502       9.2663      0.00000
    503       9.3145      0.00000
    504       9.3204      0.00000
    505       9.3630      0.00000
    506       9.3968      0.00000
    507       9.4340      0.00000
    508       9.4701      0.00000
    509       9.4906      0.00000
    510       9.5160      0.00000
    511       9.5608      0.00000
    512       9.5769      0.00000
    513       9.6404      0.00000
    514       9.6849      0.00000
    515       9.7029      0.00000
    516       9.7379      0.00000
    517       9.7683      0.00000
    518       9.7962      0.00000
    519       9.8553      0.00000
    520       9.8840      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
-80.008  15.889 -16.210  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.000  -0.013   0.002  -0.000  -0.012
-16.210  -6.569  15.458  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.000  -0.001 -72.708   0.018   0.008 -63.401   0.015
  0.048  -0.013   0.017   0.018 -72.652  -0.007   0.015 -63.353
 -0.017   0.002  -0.003   0.008  -0.007 -72.700   0.007  -0.006
 -0.010  -0.000  -0.002 -63.401   0.015   0.007 -55.338   0.012
  0.043  -0.012   0.007   0.015 -63.353  -0.006   0.012 -55.299
 -0.014   0.001  -0.004   0.007  -0.006 -63.394   0.006  -0.004
  0.001   0.004  -0.015   8.924   0.010   0.003   5.305   0.007
  0.054   0.010  -0.042   0.010   8.956  -0.005   0.007   5.322
 -0.005   0.003  -0.012   0.003  -0.005   8.930   0.003  -0.004
  0.009  -0.001   0.000  -0.012  -0.001  -0.006  -0.010  -0.001
  0.020  -0.004   0.015   0.048  -0.008  -0.001   0.042  -0.008
  0.035  -0.006   0.048   0.003   0.050   0.008   0.002   0.040
 -0.007   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.005  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.004   0.006  -0.000
 -0.014   0.006  -0.014  -0.033  -0.001  -0.000  -0.032  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034  -0.000   0.006
 -0.004   0.001   0.001  -0.005  -0.000   0.008  -0.003  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.000  -0.001   0.002
  0.009  -0.008   0.007   0.022   0.012   0.002   0.017   0.013
 -0.002  -0.030   0.020   0.008   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.024   0.002  -0.004
  0.005   0.001   0.000   0.002   0.001  -0.002   0.001   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.011   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.027  -0.002  -0.001   0.001  -0.002  -0.003
  0.001   0.000  -0.003  -0.000   0.002   0.005  -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  -0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.005  -0.002  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.006   0.006  -0.002  -0.018   0.003  -0.000  -0.018   0.002
  0.014   0.015  -0.001   0.012   0.011  -0.007   0.011   0.006
 -0.002  -0.002   0.000  -0.000  -0.006  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.007  -0.002
 -0.000  -0.000  -0.000   0.003   0.000  -0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.871 -16.227  -0.013   0.035  -0.016  -0.011   0.029
 15.871   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.929  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.656   0.004   0.006 -63.366   0.006
  0.035  -0.005  -0.021   0.004 -72.678  -0.002   0.006 -63.369
 -0.016   0.001  -0.002   0.006  -0.002 -72.653   0.005  -0.003
 -0.011   0.001  -0.005 -63.366   0.006   0.005 -55.311   0.007
  0.029  -0.003  -0.013   0.006 -63.369  -0.003   0.007 -55.302
 -0.013   0.000  -0.002   0.005  -0.003 -63.363   0.005  -0.003
 -0.004   0.002  -0.006   8.950  -0.024   0.004   5.345  -0.026
  0.009  -0.008   0.035  -0.024   8.790   0.010  -0.026   5.171
 -0.002   0.005  -0.010   0.004   0.010   8.954   0.004   0.011
  0.007  -0.002   0.001  -0.011  -0.002  -0.005  -0.010  -0.002
  0.006   0.013  -0.016   0.049  -0.014  -0.002   0.046  -0.013
 -0.009   0.049  -0.054  -0.002   0.035   0.007  -0.002   0.032
 -0.003  -0.006   0.007  -0.002  -0.009   0.048  -0.002  -0.008
  0.001  -0.001   0.001   0.006  -0.001  -0.011   0.005  -0.001
 -0.007   0.001   0.002   0.006  -0.000   0.004   0.005   0.000
  0.014  -0.006  -0.023  -0.028   0.008  -0.000  -0.024   0.006
  0.079  -0.022  -0.095  -0.000  -0.028  -0.004   0.000  -0.024
 -0.006   0.002   0.010  -0.000   0.006  -0.029   0.000   0.005
 -0.002   0.001   0.002  -0.005  -0.000   0.006  -0.003  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.035  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.143  -0.061   0.032   0.002  -0.013  -0.001   0.002  -0.015
  0.015   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.002  -0.001   0.001   0.022   0.016  -0.001   0.017   0.012
 -0.006  -0.003   0.005  -0.001   0.045   0.001  -0.001   0.034
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.001   0.000  -0.001   0.000  -0.003  -0.000   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.004   0.001
  0.006   0.001   0.002  -0.025  -0.035   0.003  -0.034  -0.036
  0.013   0.004   0.005  -0.002  -0.078   0.002  -0.001  -0.088
 -0.002  -0.001   0.000   0.003   0.016  -0.022   0.003   0.016
  0.001   0.001   0.000   0.009   0.002   0.003   0.011   0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.001   0.002  -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   1.100  -0.001  -0.032  -0.143  -0.030   0.035   0.153   0.032  -0.001  -0.005  -0.001   0.002  -0.061  -0.223   0.026
  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  -0.032   0.000   2.014   0.047   0.001  -0.034  -0.050  -0.001   0.002   0.001   0.000  -0.025   0.077  -0.030  -0.018
  0.001  -0.143   0.002   0.047   2.449  -0.016  -0.050  -0.498   0.017   0.001   0.013  -0.000  -0.007  -0.069  -0.122  -0.008
  0.000  -0.030  -0.000   0.001  -0.016   2.011  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.013  -0.017   0.029   0.056
  0.000   0.035  -0.000  -0.034  -0.050  -0.001   0.060   0.053   0.002  -0.002  -0.001  -0.000   0.028  -0.084   0.032   0.020
 -0.001   0.153  -0.002  -0.050  -0.498   0.017   0.053   0.556  -0.018  -0.001  -0.014   0.000   0.007   0.075   0.132   0.009
 -0.000   0.032   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.059  -0.000   0.000  -0.001   0.014   0.018  -0.032  -0.061
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.007  -0.013   0.028   0.007   0.014  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.061   0.000   0.077  -0.069  -0.017  -0.084   0.075   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.015   0.005
 -0.000  -0.223   0.000  -0.030  -0.122   0.029   0.032   0.132  -0.032  -0.001  -0.003   0.001   0.000  -0.015   1.949   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.056   0.020   0.009  -0.061  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.004  -0.000   0.003  -0.005  -0.024  -0.003   0.006   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.007   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.005  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.001
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.001  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.005  -0.000  -0.000  -0.000   0.000  -0.001  -0.006   0.001   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -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  -0.002   0.000   0.002
 -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.836  -0.001  -0.036  -0.344  -0.001   0.040   0.375   0.001  -0.001  -0.010  -0.000  -0.003   0.067   0.223  -0.031
 -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  -0.036   0.000   0.006   0.016   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.047  -0.015   0.000
 -0.000  -0.344   0.001   0.016   0.136   0.003  -0.019  -0.159  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.119   0.005
  0.000  -0.001  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.006  -0.046
 -0.000   0.040  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.051   0.016  -0.000
  0.000   0.375  -0.001  -0.019  -0.159  -0.002   0.023   0.184   0.001  -0.001  -0.005  -0.000  -0.000   0.030   0.130  -0.006
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.004   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
  0.000  -0.000  -0.000   0.000   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  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.067  -0.000  -0.047  -0.028  -0.002   0.051   0.030   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.002
  0.001   0.223  -0.002  -0.015  -0.119  -0.006   0.016   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.045  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.002  -0.008  -0.005
 -0.000  -0.000  -0.000   0.002  -0.001   0.001  -0.002   0.001  -0.001   0.000  -0.000   0.000  -0.000  -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   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.015   0.000   0.001   0.006   0.000  -0.001  -0.006  -0.000   0.000   0.000   0.000   0.000  -0.001   0.007   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   0.001   0.000   0.001   0.011
  0.000  -0.000   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   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   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  -0.002   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  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   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   0.003   0.000   0.000   0.001
  0.000   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.005
 -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  -0.001   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   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      0.2415: real time      0.2420
    STRESS:  cpu time      2.6355: real time      2.6425
    FORCOR:  cpu time      0.3944: real time      0.3953
    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  1030.16520  1030.16520  1030.16520
  Ewald    -333.21132 -1045.89382 -6718.95436   476.42136  -265.74871  -431.31448
  Hartree 22603.53783 21962.90550 17120.10579   418.85522  -250.31939  -388.75018
  E(xc)   -4579.24948 -4579.71561 -4579.59351     0.51525     0.03827     0.26691
  Local  -37704.79859-36338.56404-25808.60795  -906.64378   516.30682   819.88034
  n-local   431.60795   435.13017   419.33674    -3.65995    -1.37501    -4.02754
  augment  3758.00948  3755.90333  3753.13649     2.34606    -0.15818     0.50166
  Kinetic 14793.59696 14779.73763 14784.17399    12.26113     1.15954     3.53993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34198    -0.33165    -0.23762     0.09529    -0.09667     0.09664
  in kB      -0.24658    -0.23914    -0.17134     0.06871    -0.06970     0.06968
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.01
      direct lattice vectors                 reciprocal lattice vectors
    13.886643954  0.029179747  0.082399282     0.071928476  0.041428307 -0.000655317
    -6.919537002 12.013755182 -0.003372632    -0.000172841  0.083138282 -0.000312859
     0.092259351  0.050254671 13.303556502    -0.000445553 -0.000235521  0.075171849

  length of vectors
    13.886919076 13.863993555 13.303971321     0.083008672  0.083139051  0.075173539


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.664E+03 0.458E+03 -.973E+03   -.664E+03 -.457E+03 0.981E+03   -.221E+00 -.872E+00 -.827E+01
   0.103E+03 -.221E+03 -.257E+03   -.930E+02 0.222E+03 0.256E+03   -.989E+01 -.687E+00 0.852E+00
   -.124E+03 -.236E+03 -.266E+03   0.128E+03 0.244E+03 0.267E+03   -.460E+01 -.782E+01 -.164E+01
   -.247E+03 0.123E+03 -.235E+03   0.240E+03 -.132E+03 0.238E+03   0.636E+01 0.898E+01 -.286E+01
   -.297E+03 -.296E+02 -.303E+03   0.286E+03 0.297E+02 0.300E+03   0.109E+02 -.160E+00 0.316E+01
   0.294E+03 -.575E+02 0.285E+03   -.303E+03 0.579E+02 -.288E+03   0.901E+01 -.411E+00 0.247E+01
   0.165E+03 -.316E+02 0.265E+03   -.173E+03 0.320E+02 -.265E+03   0.886E+01 -.436E+00 0.963E+00
   0.187E+03 0.276E+03 0.316E+03   -.181E+03 -.267E+03 -.311E+03   -.601E+01 -.960E+01 -.421E+01
   0.725E+02 0.166E+03 0.244E+03   -.683E+02 -.156E+03 -.243E+03   -.412E+01 -.985E+01 -.752E+00
   -.148E+03 -.221E+03 -.191E+03   0.142E+03 0.230E+03 0.192E+03   0.605E+01 -.849E+01 -.143E+01
   0.293E+03 0.105E+03 -.216E+03   -.290E+03 -.105E+03 0.218E+03   -.377E+01 0.464E+00 -.242E+01
   -.113E+03 -.259E+03 0.217E+03   0.117E+03 0.255E+03 -.222E+03   -.439E+01 0.376E+01 0.464E+01
   0.287E+03 -.665E+02 -.219E+03   -.286E+03 0.606E+02 0.221E+03   -.109E+01 0.600E+01 -.235E+01
   -.143E+02 -.331E+03 0.263E+03   0.330E+01 0.332E+03 -.267E+03   0.110E+02 -.141E+01 0.380E+01
   -.146E+03 -.258E+03 0.229E+03   0.155E+03 0.254E+03 -.235E+03   -.937E+01 0.403E+01 0.624E+01
   0.180E+03 -.954E+02 0.262E+03   -.191E+03 0.999E+02 -.267E+03   0.104E+02 -.444E+01 0.476E+01
   0.168E+03 -.147E+02 0.270E+03   -.168E+03 0.194E+02 -.272E+03   0.683E-01 -.473E+01 0.186E+01
   0.269E+02 -.574E+02 -.203E+03   -.302E+02 0.525E+02 0.208E+03   0.330E+01 0.490E+01 -.482E+01
   -.107E+03 0.180E+03 -.189E+03   0.106E+03 -.176E+03 0.189E+03   0.882E+00 -.375E+01 0.576E+00
   0.630E+02 -.347E+03 -.953E+01   -.613E+02 0.358E+03 0.146E+02   -.169E+01 -.114E+02 -.505E+01
   0.830E+02 0.198E+03 0.175E+03   -.819E+02 -.198E+03 -.176E+03   -.111E+01 0.377E+00 0.704E+00
   -.235E+03 0.466E+02 0.120E+03   0.233E+03 -.422E+02 -.121E+03   0.116E+01 -.440E+01 0.107E+01
   0.395E+01 -.197E+03 -.240E+03   -.302E+01 0.208E+03 0.245E+03   -.907E+00 -.108E+02 -.540E+01
   0.812E+01 0.133E+03 0.100E+03   -.925E+01 -.127E+03 -.965E+02   0.119E+01 -.654E+01 -.375E+01
   -.109E+03 0.733E+01 -.933E+02   0.107E+03 -.380E+01 0.905E+02   0.221E+01 -.368E+01 0.297E+01
   -.118E+02 -.851E+02 0.706E+02   0.103E+02 0.865E+02 -.690E+02   0.150E+01 -.149E+01 -.164E+01
   0.151E+02 0.111E+03 0.841E+02   -.183E+02 -.110E+03 -.829E+02   0.336E+01 -.134E+01 -.125E+01
   -.114E+03 0.893E+02 0.132E+03   0.116E+03 -.838E+02 -.130E+03   -.255E+01 -.576E+01 -.279E+01
   -.145E+03 0.841E+02 -.114E+02   0.140E+03 -.829E+02 0.761E+01   0.453E+01 -.127E+01 0.400E+01
   -.112E+03 0.494E+02 -.959E+02   0.107E+03 -.455E+02 0.919E+02   0.564E+01 -.413E+01 0.422E+01
   0.899E+02 -.127E+02 0.993E+02   -.897E+02 0.123E+02 -.987E+02   -.218E+00 0.423E+00 -.594E+00
   -.140E+03 -.346E+02 0.749E+02   0.140E+03 0.313E+02 -.729E+02   -.165E-01 0.348E+01 -.223E+01
   0.129E+03 0.109E+03 -.871E+02   -.130E+03 -.112E+03 0.850E+02   0.523E+00 0.219E+01 0.223E+01
   0.380E+02 -.622E+02 -.101E+03   -.388E+02 0.630E+02 0.101E+03   0.750E+00 -.872E+00 -.291E-01
   -.384E+01 0.243E+02 -.106E+03   0.754E+01 -.235E+02 0.104E+03   -.389E+01 -.880E+00 0.117E+01
   -.138E+03 -.523E+02 0.928E+02   0.138E+03 0.467E+02 -.900E+02   0.106E-01 0.585E+01 -.296E+01
   0.920E+02 0.125E+03 -.681E+02   -.892E+02 -.127E+03 0.664E+02   -.293E+01 0.179E+01 0.181E+01
   -.140E+03 0.875E+02 -.329E+03   0.156E+03 -.704E+02 0.355E+03   -.160E+02 -.172E+02 -.268E+02
   0.562E+02 0.209E+03 -.354E+03   -.482E+02 -.204E+03 0.385E+03   -.806E+01 -.481E+01 -.311E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.151E+02 -.928E+01
   -.117E+03 0.155E+02 0.321E+03   0.115E+03 0.119E+02 -.345E+03   0.196E+01 -.274E+02 0.245E+02
   0.202E+03 -.202E+03 0.347E+03   -.211E+03 0.221E+03 -.361E+03   0.932E+01 -.191E+02 0.144E+02
   0.953E+02 -.271E+03 -.310E+03   -.108E+03 0.288E+03 0.321E+03   0.125E+02 -.165E+02 -.115E+02
   -.242E+03 -.538E+02 0.339E+03   0.237E+03 0.806E+02 -.361E+03   0.443E+01 -.269E+02 0.221E+02
   -.121E+03 -.192E+03 -.242E+03   0.970E+02 0.208E+03 0.258E+03   0.238E+02 -.161E+02 -.159E+02
   0.137E+03 -.143E+03 0.184E+03   -.162E+03 0.133E+03 -.192E+03   0.248E+02 0.954E+01 0.883E+01
   0.141E+03 -.222E+03 0.323E+03   -.149E+03 0.240E+03 -.336E+03   0.785E+01 -.185E+02 0.131E+02
   -.327E+02 0.187E+03 -.329E+03   0.407E+02 -.176E+03 0.359E+03   -.798E+01 -.111E+02 -.298E+02
   -.127E+03 0.178E+02 0.322E+03   0.128E+03 0.421E+01 -.347E+03   -.820E+00 -.221E+02 0.255E+02
   0.357E+02 0.154E+03 -.566E+00   -.568E+02 -.139E+03 0.191E+02   0.212E+02 -.143E+02 -.185E+02
   -.138E+03 0.929E+02 0.327E+03   0.125E+03 -.945E+02 -.356E+03   0.131E+02 0.160E+01 0.296E+02
   0.449E+02 0.107E+03 -.313E+03   -.647E+02 -.905E+02 0.340E+03   0.198E+02 -.168E+02 -.263E+02
   0.725E+02 0.169E+03 0.327E+03   -.528E+02 -.175E+03 -.353E+03   -.198E+02 0.587E+01 0.269E+02
   0.167E+03 0.304E+02 -.271E+03   -.167E+03 -.529E+02 0.289E+03   -.107E+00 0.225E+02 -.177E+02
   -.195E+03 0.853E+02 0.340E+03   0.182E+03 -.875E+02 -.370E+03   0.138E+02 0.222E+01 0.300E+02
   -.200E+03 -.412E+03 0.770E+02   0.210E+03 0.432E+03 -.827E+02   -.948E+01 -.203E+02 0.574E+01
   0.817E+02 -.416E+03 0.591E+02   -.686E+02 0.435E+03 -.822E+02   -.131E+02 -.192E+02 0.232E+02
   0.354E+03 0.293E+02 -.924E+02   -.380E+03 -.923E+01 0.951E+02   0.267E+02 -.201E+02 -.271E+01
   -.181E+03 0.285E+03 0.252E+02   0.200E+03 -.317E+03 -.299E+02   -.199E+02 0.324E+02 0.479E+01
   -.137E+03 -.467E+03 0.447E+02   0.139E+03 0.492E+03 -.488E+02   -.242E+01 -.254E+02 0.414E+01
   0.470E+03 -.166E+03 -.817E+02   -.493E+03 0.179E+03 0.885E+02   0.226E+02 -.131E+02 -.683E+01
   -.278E+03 0.287E+03 0.768E+02   0.298E+03 -.318E+03 -.789E+02   -.202E+02 0.306E+02 0.217E+01
   0.385E+03 -.120E+03 -.643E+02   -.409E+03 0.131E+03 0.681E+02   0.242E+02 -.112E+02 -.379E+01
   -.157E+03 0.313E+03 -.532E+02   0.156E+03 -.348E+03 0.471E+02   0.580E+00 0.345E+02 0.614E+01
   0.218E+03 -.374E+03 0.795E+01   -.228E+03 0.393E+03 -.795E+01   0.101E+02 -.188E+02 -.179E-01
   -.456E+03 0.104E+03 -.137E+03   0.480E+03 -.111E+03 0.147E+03   -.245E+02 0.660E+01 -.985E+01
   0.266E+03 -.212E+03 -.160E+02   -.265E+03 0.242E+03 0.293E+02   -.124E+01 -.303E+02 -.133E+02
   0.182E+03 -.496E+03 0.635E+02   -.193E+03 0.516E+03 -.636E+02   0.106E+02 -.193E+02 0.606E-01
   -.323E+03 -.762E+02 -.866E+02   0.356E+03 0.835E+02 0.104E+03   -.331E+02 -.730E+01 -.174E+02
   -.404E+03 0.491E+02 -.197E+03   0.433E+03 -.354E+02 0.207E+03   -.294E+02 -.138E+02 -.982E+01
   0.173E+03 0.399E+03 0.210E+03   -.202E+03 -.417E+03 -.222E+03   0.286E+02 0.182E+02 0.112E+02
   0.208E+03 0.317E+03 0.106E+03   -.241E+03 -.329E+03 -.109E+03   0.324E+02 0.123E+02 0.302E+01
   0.753E+02 0.302E+03 0.984E+02   -.100E+03 -.324E+03 -.104E+03   0.253E+02 0.221E+02 0.529E+01
   -.610E+02 -.808E+02 -.367E+03   0.392E+02 0.834E+02 0.394E+03   0.218E+02 -.259E+01 -.268E+02
   -.112E+02 -.177E+03 -.420E+03   0.220E+02 0.181E+03 0.446E+03   -.108E+02 -.394E+01 -.264E+02
   0.222E+03 0.780E+02 -.343E+03   -.220E+03 -.101E+03 0.371E+03   -.161E+01 0.228E+02 -.278E+02
   0.179E+03 0.287E+03 0.280E+03   -.166E+03 -.307E+03 -.298E+03   -.128E+02 0.194E+02 0.173E+02
   -.166E+03 -.144E+03 0.318E+03   0.187E+03 0.133E+03 -.345E+03   -.205E+02 0.118E+02 0.270E+02
   0.202E+03 0.742E+02 -.327E+03   -.201E+03 -.979E+02 0.356E+03   -.224E+00 0.238E+02 -.288E+02
   0.149E+02 0.145E+03 0.323E+03   0.672E+01 -.154E+03 -.345E+03   -.217E+02 0.999E+01 0.227E+02
   0.424E+02 -.327E+02 -.380E+03   -.392E+02 0.112E+02 0.405E+03   -.322E+01 0.216E+02 -.254E+02
   -.126E+03 -.111E+02 0.285E+03   0.120E+03 0.346E+02 -.306E+03   0.552E+01 -.236E+02 0.213E+02
   -.129E+03 -.133E+03 0.338E+03   0.149E+03 0.118E+03 -.365E+03   -.204E+02 0.145E+02 0.277E+02
   -.131E+03 -.698E+02 -.481E+03   0.140E+03 0.677E+02 0.506E+03   -.919E+01 0.204E+01 -.245E+02
   0.183E+03 0.230E+03 0.275E+03   -.172E+03 -.249E+03 -.293E+03   -.109E+02 0.182E+02 0.188E+02
   0.150E+03 0.586E+02 0.499E+03   -.154E+03 -.675E+02 -.525E+03   0.451E+01 0.898E+01 0.259E+02
   -.275E+03 0.485E+02 -.265E+03   0.281E+03 -.694E+02 0.288E+03   -.576E+01 0.209E+02 -.228E+02
   0.124E+03 0.722E+02 0.486E+03   -.129E+03 -.790E+02 -.512E+03   0.584E+01 0.679E+01 0.256E+02
   0.375E+02 -.123E+03 0.377E+03   -.523E+02 0.109E+03 -.404E+03   0.149E+02 0.144E+02 0.276E+02
   -.984E+02 0.124E+03 -.262E+03   0.119E+03 -.110E+03 0.278E+03   -.202E+02 -.146E+02 -.153E+02
   -.313E+03 -.264E+02 -.318E+03   0.324E+03 0.732E+01 0.341E+03   -.106E+02 0.191E+02 -.229E+02
   0.143E+02 -.552E+02 0.666E+02   -.943E+01 0.464E+02 -.431E+02   -.485E+01 0.878E+01 -.236E+02
   0.510E+02 -.244E+02 0.275E+02   -.453E+02 0.155E+02 -.306E+02   -.575E+01 0.898E+01 0.312E+01
   0.206E+03 0.245E+03 0.458E+02   -.220E+03 -.255E+03 -.196E+02   0.137E+02 0.990E+01 -.263E+02
   -.269E+03 -.623E+02 -.207E+02   0.278E+03 0.692E+02 -.673E+01   -.907E+01 -.696E+01 0.275E+02
   0.190E+03 0.182E+03 0.702E+02   -.199E+03 -.187E+03 -.452E+02   0.922E+01 0.420E+01 -.251E+02
   -.440E+02 0.192E+03 0.807E+02   0.373E+02 -.202E+03 -.561E+02   0.680E+01 0.107E+02 -.247E+02
   -.245E+03 -.427E+02 0.498E+02   0.267E+03 0.443E+02 -.297E+02   -.220E+02 -.154E+01 -.202E+02
   -.241E+03 -.615E+02 -.475E+02   0.248E+03 0.658E+02 0.187E+02   -.733E+01 -.434E+01 0.289E+02
   -.976E+01 -.201E+02 -.152E+01   0.151E+02 0.104E+02 0.221E+01   -.543E+01 0.976E+01 -.707E+00
   0.161E+03 0.604E+02 -.527E+02   -.154E+03 -.612E+02 0.262E+02   -.733E+01 0.792E+00 0.267E+02
   -.204E+03 0.300E+03 -.103E+02   0.218E+03 -.313E+03 0.112E+02   -.146E+02 0.133E+02 -.929E+00
   0.166E+03 0.660E+02 -.479E+02   -.161E+03 -.677E+02 0.227E+02   -.487E+01 0.170E+01 0.253E+02
   0.369E+02 -.994E+02 -.553E+02   -.349E+02 0.100E+03 0.308E+02   -.200E+01 -.108E+01 0.246E+02
   -.134E+03 0.264E+03 -.536E+02   0.140E+03 -.287E+03 0.326E+02   -.620E+01 0.223E+02 0.211E+02
   -.220E+03 0.272E+03 -.169E+02   0.232E+03 -.289E+03 0.164E+02   -.115E+02 0.164E+02 0.505E+00
   -.119E+03 -.131E+03 0.856E+02   0.117E+03 0.126E+03 -.594E+02   0.114E+01 0.563E+01 -.263E+02
   -.722E+02 -.139E+03 -.933E+02   0.727E+02 0.145E+03 0.714E+02   -.482E+00 -.664E+01 0.220E+02
   -.124E+03 -.124E+03 0.548E+02   0.123E+03 0.121E+03 -.263E+02   0.896E+00 0.303E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.300E+01 0.244E+02 0.384E+00   -.313E-12 -.895E-12 -.682E-12   0.324E+01 -.247E+02 -.798E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.18741      9.41866     13.21092        -0.019411     -0.001877     -0.011705
     -1.49693     10.52464     10.46349        -0.000572     -0.033633      0.016322
      5.38876      6.67012      6.05274         0.031474     -0.017684     -0.023631
      1.78529      5.44526     10.32707        -0.003695      0.010568      0.023313
      8.57597      1.54171      6.10659        -0.006442     -0.003509      0.005396
     -1.42740     10.74096      7.29869         0.035621      0.019064      0.022566
      5.38438      6.62789      2.86998         0.011042     -0.018778      0.019266
      1.55164      5.48330      7.21957        -0.011319      0.007582     -0.042146
      8.53154      1.39297      2.99864         0.035125      0.021681      0.015756
     -1.42879      2.69349      1.58409        -0.023167      0.010084      0.001241
     -1.38917      5.43158     10.46915         0.008949     -0.003278      0.000368
      3.00754      8.22568      7.14596         0.019039     -0.004088     -0.024234
      5.42791      1.56200      6.23246        -0.015072      0.031261      0.014120
     10.90006      0.19829     11.76808        -0.020966     -0.021654     -0.007915
     10.02759      4.15554      2.78165        -0.027837      0.007443     -0.021405
     -2.91187      8.11872      7.13701        -0.003507      0.020750      0.007837
      4.07408      3.92138      2.78564         0.053203     -0.025341      0.008975
      5.29161      9.40189      1.66399         0.004909      0.002194     -0.024085
     -3.67220     11.91606      1.53681         0.008873     -0.001869     -0.004688
      1.49603     10.81776     10.62851        -0.021787     -0.010320      0.017144
      8.52942      9.29825     11.81918        -0.036464     -0.015232     -0.014570
      1.74627      2.77598     11.73197        -0.033727     -0.000262      0.040899
      8.42563      6.71592      6.23047         0.023799     -0.035177      0.029791
     -1.49634      5.34872      7.28502        -0.002750      0.020897     -0.045924
      8.45429      9.31603      1.63580        -0.017826      0.015671      0.020619
     -3.75668     12.01296     11.70389        -0.013501      0.007980     -0.021375
      5.49316      1.21513      3.01304         0.007872     -0.020766     -0.019238
      5.44897      9.44735     11.73996        -0.018367      0.022671     -0.014342
      3.17296      8.15797     10.38029         0.009512      0.027569      0.029919
     10.12414      4.11971      6.04286         0.038622     -0.006493      0.005208
     -1.26496      2.65391     11.67071        -0.040716      0.010994      0.010593
      1.57588     10.89265      7.37304        -0.017059      0.002398     -0.019748
     -3.00550      7.97202     10.39139        -0.006033     -0.032209      0.019960
      1.59933      2.55207      1.66326        -0.013189     -0.023626      0.013128
     10.86734      0.12835      1.71396        -0.014861     -0.030908      0.011783
      8.38189      6.71475      2.95981        -0.012149     -0.001046      0.017617
      3.82982      4.11006      6.01804         0.007184     -0.002188     -0.021356
     11.66718      1.26595      2.31978        -0.021673     -0.014158      0.012987
     -2.23498      9.16846     11.04485        -0.015915     -0.009449      0.000396
      0.26973      5.84597     10.61993         0.008187     -0.002895      0.013938
     -1.91736      6.66424      6.70295        -0.018489      0.031369      0.000506
      1.82594      6.98824      6.81706        -0.012050     -0.013411     -0.000016
      7.10383      1.99775      6.45673        -0.000873      0.002798      0.030819
      4.94083     10.77854     11.25831        -0.015123     -0.007634     -0.005450
      7.02895      9.68080      1.98357         0.000344     -0.008517      0.020498
     -4.80705     10.91249     11.53510        -0.006841      0.013921      0.006718
      8.85821      2.87753      2.57319         0.010771     -0.019422     -0.023284
      4.55505      5.32309      6.62560        -0.000328     -0.003566      0.005643
      5.06291      2.52811      2.36827         0.007889     -0.029829     -0.031787
      2.26126      9.19588     11.02347         0.017562      0.019521      0.056878
      0.16649     10.83154      6.75296         0.025902      0.000152      0.015175
      9.26061      5.16829      6.68057        -0.004033     -0.010176      0.017290
      0.14264      2.57676     11.06579        -0.029831      0.005546     -0.018952
      2.17263      1.16854      2.01165         0.022079     -0.006263      0.045804
      6.98528      6.67211      2.32821         0.008595     -0.000819     -0.032422
     11.53249      4.06524      2.05299        -0.031890      0.025612      0.027721
     -2.56283     11.73739     10.76025         0.037558      0.021623      0.025520
     -1.88456      4.01159     11.32971         0.015380      0.021506     -0.028785
     -2.27811      4.17438      6.54904         0.004348      0.000183      0.004426
      4.49711      7.93985      6.38082         0.034145     -0.019970      0.000165
      4.88898      0.17149      7.06472        -0.016903      0.015027     -0.009398
      4.62033      8.28546     11.01533        -0.034168      0.016693      0.028128
      4.74728      8.02211      2.47949         0.005982     -0.005613     -0.015137
      4.74521      0.03499      2.40466        -0.037777     -0.023304      0.019750
     -4.50340      7.96607      6.63961        -0.010217     -0.010408     -0.013216
      2.40211      4.22933     11.12510         0.004603     -0.039998      0.031343
      2.44125      3.64335      2.30670        -0.002799      0.000908     -0.044240
      9.33381      0.08567     11.18803        -0.000723     -0.022414     -0.004679
      8.96482      8.14749      2.57446         0.002579     -0.009790      0.006867
      9.09085      0.27595      7.02609        -0.018190     -0.022583      0.017108
      2.31561      4.33872      6.30630        -0.019434      0.004301     -0.006415
     -4.47320      8.13825     10.77226         0.008879      0.025610     -0.000843
      9.37898      0.26050      2.17015         0.033861      0.010516      0.006487
      0.19505      2.64658      2.22142        -0.003049      0.009581      0.011665
     -0.12420     10.72418     11.19901        -0.002508      0.017944      0.026482
     -2.45988      6.70147     11.01029         0.025572     -0.007079     -0.012796
     -0.02427      5.04574      6.94325        -0.000183     -0.022234     -0.019231
      2.43839      9.83360      6.72591        -0.016933     -0.001882     -0.018179
      4.31203      2.85102      6.70249         0.002094      0.009913     -0.022036
      6.87293      9.19066     11.29601        -0.000829      0.001482     -0.013112
      4.45724     10.80958      2.23211         0.009204      0.005048      0.008098
      2.62022      1.33328     11.27214        -0.014681      0.018148     -0.028250
      9.26748      5.68927      2.31954        -0.009417      0.015267     -0.050456
      6.80314      6.62518      6.75607         0.010739      0.011259      0.023278
      6.98381      0.96979      2.67129         0.003724      0.013099     -0.015245
     -2.09137      9.51119      6.56812         0.019757      0.022754     -0.020640
      2.74683      6.74773     10.76800         0.018182      0.021936      0.005010
      4.72232      5.36818      2.17404         0.018539      0.009947     -0.027443
     11.76506      1.57821     11.15177         0.033396      0.013164     -0.024416
     -4.46607     10.40044      1.86055         0.008927      0.018907      0.016466
      9.68986      2.70700      6.49454        -0.025462     -0.009845      0.011180
     -1.17205      2.47771     13.17450         0.030199     -0.020804     -0.014157
     -1.33447     10.42419      8.88557         0.010001     -0.013141     -0.011945
     -1.75248      5.17039      8.75432        -0.008423     -0.001137     -0.006819
      3.30002      8.32156      8.89757        -0.015403     -0.011976     -0.007278
      5.28471      1.25272      4.50807         0.029434      0.014620     -0.034853
      5.29368      9.23746     13.22672         0.003151      0.011894     -0.034453
     -3.23595     12.02561     13.13426         0.001214      0.024251     -0.028569
     10.23479      4.22405      4.55916        -0.023622      0.002299     -0.004903
      5.50908      6.42521      4.46096        -0.016695      0.025806     -0.009808
     -2.80153      8.00232      8.90362         0.020997     -0.001974      0.040791
      1.97709      5.19724      8.73451         0.001487      0.005038     -0.010352
      4.01915      4.01494      4.53190         0.016196     -0.018940     -0.000658
     10.91116      0.15750      0.20572         0.034418     -0.014579      0.009200
      8.57352      8.81572      0.20440        -0.006903     -0.002736      0.004972
      8.79898      1.12205      4.57257        -0.009650      0.011129      0.002684
      1.51752     10.74041      8.86468        -0.005247      0.009435      0.001480
      1.62258      2.73348      0.15457         0.000811     -0.017152      0.009921
      8.36898      6.63777      4.44892        -0.005251     -0.013385      0.049367
 -----------------------------------------------------------------------------------
    total drift:                                0.234678     -0.287750     -0.413840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.13963554 eV

  energy  without entropy=    -1006.13963554  energy(sigma->0) =    -1006.13963554
 
 d Force = 0.2076569E-02[ 0.146E-02, 0.270E-02]  d Energy = 0.2203533E-02-0.127E-03
 d Force = 0.1600027E+02[ 0.160E+02, 0.160E+02]  d Ewald  = 0.1790611E+02-0.191E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.4645: real time      2.4708


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.34198      0.09532      0.09664
      0.09529     -0.33165     -0.09508
      0.09734     -0.09667     -0.23762
  FORCES: max atom, RMS     0.062646    0.033389
  FORCE total and by dimension    0.348593    0.056878
  Stress total and by dimension    0.582040    0.341977
 Conjugate gradient step on ions:
 trial-energy change:   -0.002204  1 .order   -0.002113   -0.002734   -0.001492
  (g-gl).g = 0.105E-01      g.g   = 0.111E-01  gl.gl    = 0.112E-01
 g(Force)  = 0.110E-01   g(Stress)= 0.997E-04 ortho     =-0.818E-03
 gamma     =   0.94530
 trial     =   0.26363
 opt step  =   0.44585  (harmonic =   0.58036) maximal distance =0.00406427
 next E    = -1006.140181   (d E  =  -0.00275)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0034: real time      0.0034

 real space projection operators:
  total allocation   :      43082.73 KBytes
  max/ min on nodes  :       1533.54        930.09

    ORTHCH:  cpu time      0.1766: real time      0.1770
    POTLOK:  cpu time      2.5391: real time      2.5456
    EDDIAG:  cpu time      0.4709: real time      0.4723
     LOOP+:  cpu time    322.1367: real time    323.0138


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    TRIAL :  cpu time      2.5625: real time      2.5692
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5693: real time      2.5760

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.2675049E-02  (-0.8625832E-01)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951118 magnetization      -0.0052556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61678.27456915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42676363
  PAW double counting   =     84687.70933593   -92121.23632294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24230231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13696043 eV

  energy without entropy =    -1006.13696043  energy(sigma->0) =    -1006.13696043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    TRIAL :  cpu time      2.8831: real time      2.8909
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8841: real time      2.8922

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.3570144E-02  (-0.3570142E-02)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951118 magnetization      -0.0052556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61678.27456915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42676363
  PAW double counting   =     84687.70933593   -92121.23632294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24587245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14053058 eV

  energy without entropy =    -1006.14053058  energy(sigma->0) =    -1006.14053058


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    TRIAL :  cpu time      3.2725: real time      3.2812
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2737: real time      3.2827

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.2343476E-03  (-0.2343474E-03)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951118 magnetization      -0.0052556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61678.27456915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42676363
  PAW double counting   =     84687.70933593   -92121.23632294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24610680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14076492 eV

  energy without entropy =    -1006.14076492  energy(sigma->0) =    -1006.14076492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0624: real time      3.0709
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0635: real time      3.0722

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.1890374E-04  (-0.1890468E-04)
 number of electron     771.0000143 magnetization       1.0000001
 augmentation part      164.1951118 magnetization      -0.0052556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61678.27456915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42676363
  PAW double counting   =     84687.70933593   -92121.23632294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24612570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14078383 eV

  energy without entropy =    -1006.14078383  energy(sigma->0) =    -1006.14078383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1041: real time      3.1124
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      3.2508: real time      3.2596

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.3230612E-05  (-0.3230379E-05)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1937313 magnetization      -0.0053135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61678.27456915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42676363
  PAW double counting   =     84687.70933593   -92121.23632294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.24612893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14078706 eV

  energy without entropy =    -1006.14078706  energy(sigma->0) =    -1006.14078706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4508
    SETDIJ:  cpu time      1.7938: real time      1.7984
    TRIAL :  cpu time      1.7002: real time      1.7051
    CORREC:  cpu time      3.1352: real time      3.1436
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.2491: real time      7.2688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9329055E-03  (-0.5901034E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1957723 magnetization      -0.0052705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61671.63982902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08710334
  PAW double counting   =     84692.62803906   -92126.29984716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.39545476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13985415 eV

  energy without entropy =    -1006.13985415  energy(sigma->0) =    -1006.13985415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4641
    SETDIJ:  cpu time      1.8440: real time      1.8486
    TRIAL :  cpu time      1.7841: real time      1.7892
    CORREC:  cpu time      3.4058: real time      3.4151
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6593: real time      7.6801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5748986E-04  (-0.5898683E-03)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2041461 magnetization      -0.0052413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61672.13903701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10993000
  PAW double counting   =     84692.81356247   -92126.65753859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21607.74696291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13991164 eV

  energy without entropy =    -1006.13991164  energy(sigma->0) =    -1006.13991164


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8452: real time      1.8500
    TRIAL :  cpu time      1.7237: real time      1.7287
    CORREC:  cpu time      3.1274: real time      3.1358
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3065: real time      7.3263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8497486E-04  (-0.2544590E-03)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2062648 magnetization      -0.0052821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61677.66158156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45735122
  PAW double counting   =     84683.66545778   -92117.13521447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21602.94597403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.13982667 eV

  energy without entropy =    -1006.13982667  energy(sigma->0) =    -1006.13982667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4494
    SETDIJ:  cpu time      1.8481: real time      1.8527
    TRIAL :  cpu time      1.6885: real time      1.6933
    CORREC:  cpu time      3.2029: real time      3.2114
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3268: real time      7.3468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502032E-03  (-0.1821686E-03)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2087982 magnetization      -0.0053218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61677.07766589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42174633
  PAW double counting   =     84684.29083828   -92117.84415838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.41097161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14007687 eV

  energy without entropy =    -1006.14007687  energy(sigma->0) =    -1006.14007687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4556
    SETDIJ:  cpu time      1.8652: real time      1.8700
    TRIAL :  cpu time      1.7287: real time      1.7333
    CORREC:  cpu time      3.1328: real time      3.1415
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3283: real time      7.3486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485677E-03  (-0.1123590E-03)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2074221 magnetization      -0.0053379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61676.34847170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37174680
  PAW double counting   =     84685.57154959   -92119.29937898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21603.91580555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14022544 eV

  energy without entropy =    -1006.14022544  energy(sigma->0) =    -1006.14022544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4987: real time      0.4999
    SETDIJ:  cpu time      1.8326: real time      1.8374
    TRIAL :  cpu time      1.7359: real time      1.7408
    CORREC:  cpu time      3.4962: real time      3.5054
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.7101: real time      7.7310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7487072E-04  (-0.3292932E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2051260 magnetization      -0.0053326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61675.58688848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32239656
  PAW double counting   =     84686.70559778   -92120.43993242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.62160815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14030031 eV

  energy without entropy =    -1006.14030031  energy(sigma->0) =    -1006.14030031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8540: real time      1.8588
    TRIAL :  cpu time      1.7311: real time      1.7360
    CORREC:  cpu time      3.1416: real time      3.1499
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3393: real time      7.3737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009239E-04  (-0.1592393E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2021631 magnetization      -0.0053150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61675.32603990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30488149
  PAW double counting   =     84687.23904041   -92120.93207912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21604.90624768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14031040 eV

  energy without entropy =    -1006.14031040  energy(sigma->0) =    -1006.14031040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4479
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.6919: real time      1.6967
    CORREC:  cpu time      3.1459: real time      3.1543
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2844: real time      7.3039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3554596E-06  (-0.8253302E-05)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2007571 magnetization      -0.0053019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61675.15963000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29331712
  PAW double counting   =     84687.68321193   -92121.31578093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.12156256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14031005 eV

  energy without entropy =    -1006.14031005  energy(sigma->0) =    -1006.14031005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4235: real time      0.4247
    SETDIJ:  cpu time      1.8622: real time      1.8668
    TRIAL :  cpu time      1.7909: real time      1.7960
    CORREC:  cpu time      3.1437: real time      3.1521
    CHARGE:  cpu time      0.1496: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.3706: real time      7.3908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7551746E-05  (-0.1140924E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1980304 magnetization      -0.0052664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61675.09024654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28916712
  PAW double counting   =     84687.79451460   -92121.39568426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.21820292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14031760 eV

  energy without entropy =    -1006.14031760  energy(sigma->0) =    -1006.14031760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4935
    SETDIJ:  cpu time      1.8754: real time      1.8803
    TRIAL :  cpu time      1.7251: real time      1.7301
    CORREC:  cpu time      3.3226: real time      3.3315
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.5838: real time      7.6041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041559E-04  (-0.1513068E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1944223 magnetization      -0.0052154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.96604275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28061230
  PAW double counting   =     84688.10921035   -92121.67840880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.36583352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14032801 eV

  energy without entropy =    -1006.14032801  energy(sigma->0) =    -1006.14032801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4642
    SETDIJ:  cpu time      1.8651: real time      1.8698
    TRIAL :  cpu time      1.7559: real time      1.7609
    CORREC:  cpu time      3.1315: real time      3.1399
    CHARGE:  cpu time      0.1388: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3550: real time      7.3750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167797E-04  (-0.1016820E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1948551 magnetization      -0.0052156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.67844274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26239306
  PAW double counting   =     84688.50549537   -92122.04672398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.66319580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14033969 eV

  energy without entropy =    -1006.14033969  energy(sigma->0) =    -1006.14033969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8595: real time      1.8644
    TRIAL :  cpu time      1.6923: real time      1.6972
    CORREC:  cpu time     12.6964: real time     12.7303
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time     16.8450: real time     16.8900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038730E-04  (-0.6364527E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2030320 magnetization      -0.0052625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.67888000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26247271
  PAW double counting   =     84688.45641534   -92122.00914130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.65135123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14035008 eV

  energy without entropy =    -1006.14035008  energy(sigma->0) =    -1006.14035008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4321
    SETDIJ:  cpu time      1.8570: real time      1.8619
    TRIAL :  cpu time      1.8253: real time      1.8305
    CORREC:  cpu time      3.2439: real time      3.2525
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4958: real time      7.5161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1249767E-03  (-0.1565817E-03)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.2015198 magnetization      -0.0052401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.68542962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26517642
  PAW double counting   =     84687.37230186   -92121.11815540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.45425276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14022510 eV

  energy without entropy =    -1006.14022510  energy(sigma->0) =    -1006.14022510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4253
    SETDIJ:  cpu time      1.8628: real time      1.8677
    TRIAL :  cpu time      1.6943: real time      1.6992
    CORREC:  cpu time      3.1537: real time      3.1622
    CHARGE:  cpu time      0.1673: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      7.3032: real time      7.3229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547216E-03  (-0.1483867E-04)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1999982 magnetization      -0.0052291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.70550521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26639031
  PAW double counting   =     84687.44344696   -92121.14086523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.48398105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037982 eV

  energy without entropy =    -1006.14037982  energy(sigma->0) =    -1006.14037982


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4467
    SETDIJ:  cpu time      1.8672: real time      1.8720
    TRIAL :  cpu time      1.7400: real time      1.7447
    CORREC:  cpu time      3.1831: real time      3.1919
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.3849: real time      7.4049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8962583E-05  (-0.3318683E-05)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1988205 magnetization      -0.0052190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.73096755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26769643
  PAW double counting   =     84687.52365729   -92121.17362818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.50728118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038879 eV

  energy without entropy =    -1006.14038879  energy(sigma->0) =    -1006.14038879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8739: real time      1.8787
    TRIAL :  cpu time      1.6924: real time      1.6972
    CORREC:  cpu time      3.1874: real time      3.1959
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.3863: real time      7.4060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3616849E-05  (-0.1482648E-05)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1982990 magnetization      -0.0052130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.75202424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26872069
  PAW double counting   =     84687.58926760   -92121.20384565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52263797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038517 eV

  energy without entropy =    -1006.14038517  energy(sigma->0) =    -1006.14038517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4313
    SETDIJ:  cpu time      1.8663: real time      1.8709
    TRIAL :  cpu time      1.8250: real time      1.8302
    CORREC:  cpu time      3.3149: real time      3.3240
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.5899: real time      7.6235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1915338E-05  (-0.7451430E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1979180 magnetization      -0.0052086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.76233019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26920118
  PAW double counting   =     84687.62154610   -92121.22166325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52727149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038325 eV

  energy without entropy =    -1006.14038325  energy(sigma->0) =    -1006.14038325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4260: real time      0.4270
    SETDIJ:  cpu time      1.8653: real time      1.8702
    TRIAL :  cpu time      1.6937: real time      1.6986
    CORREC:  cpu time      3.1589: real time      3.1673
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2882: real time      7.3076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1383189E-05  (-0.5053700E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1976303 magnetization      -0.0052048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.77037130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26957356
  PAW double counting   =     84687.64617310   -92121.23616763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52972399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038187 eV

  energy without entropy =    -1006.14038187  energy(sigma->0) =    -1006.14038187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4494
    SETDIJ:  cpu time      1.8751: real time      1.8799
    TRIAL :  cpu time      1.7207: real time      1.7258
    CORREC:  cpu time      3.2287: real time      3.2373
    CHARGE:  cpu time      0.1669: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.4405: real time      7.4605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9546202E-06  (-0.3715937E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1974053 magnetization      -0.0052015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.77682066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26987112
  PAW double counting   =     84687.66505570   -92121.24767844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.53094304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038092 eV

  energy without entropy =    -1006.14038092  energy(sigma->0) =    -1006.14038092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4611
    SETDIJ:  cpu time      1.8658: real time      1.8707
    TRIAL :  cpu time      1.6906: real time      1.6951
    CORREC:  cpu time      3.2060: real time      3.2148
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.3644: real time      7.3843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6768678E-06  (-0.2905487E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1972230 magnetization      -0.0051985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.78229142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27012357
  PAW double counting   =     84687.67990541   -92121.25696237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.53128983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038024 eV

  energy without entropy =    -1006.14038024  energy(sigma->0) =    -1006.14038024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4326
    SETDIJ:  cpu time      1.8777: real time      1.8826
    TRIAL :  cpu time      1.7811: real time      1.7862
    CORREC:  cpu time      3.2477: real time      3.2564
    CHARGE:  cpu time      0.1858: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time      7.5247: real time      7.5448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4905451E-06  (-0.2403335E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1970700 magnetization      -0.0051958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.78709667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27034648
  PAW double counting   =     84687.69182511   -92121.26450932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.53107975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037975 eV

  energy without entropy =    -1006.14037975  energy(sigma->0) =    -1006.14037975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4856: real time      0.4871
    SETDIJ:  cpu time      1.8731: real time      1.8780
    TRIAL :  cpu time      1.6915: real time      1.6961
    CORREC:  cpu time      3.1488: real time      3.1575
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3476: real time      7.3676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3567548E-06  (-0.2091039E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1969371 magnetization      -0.0051931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.79149418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27055189
  PAW double counting   =     84687.70166310   -92121.27078886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.53044574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037939 eV

  energy without entropy =    -1006.14037939  energy(sigma->0) =    -1006.14037939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8784: real time      1.8833
    TRIAL :  cpu time      1.6929: real time      1.6977
    CORREC:  cpu time      3.1298: real time      3.1381
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.3073: real time      7.3267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2548768E-06  (-0.1899211E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1968181 magnetization      -0.0051905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.79563212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27074676
  PAW double counting   =     84687.70996361   -92121.27607818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52951360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037914 eV

  energy without entropy =    -1006.14037914  energy(sigma->0) =    -1006.14037914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4457
    SETDIJ:  cpu time      1.8515: real time      1.8561
    TRIAL :  cpu time      1.7004: real time      1.7053
    CORREC:  cpu time      3.2166: real time      3.2251
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.3609: real time      7.3807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1726439E-06  (-0.1787303E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1967086 magnetization      -0.0051880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.79965478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27093762
  PAW double counting   =     84687.71711535   -92121.28060698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52830458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037896 eV

  energy without entropy =    -1006.14037896  energy(sigma->0) =    -1006.14037896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4780
    SETDIJ:  cpu time      1.8647: real time      1.8695
    TRIAL :  cpu time      1.8254: real time      1.8318
    CORREC:  cpu time      3.2371: real time      3.2453
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.5722: real time      7.5935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1024164E-06  (-0.1715306E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1966074 magnetization      -0.0051857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.80361637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27112729
  PAW double counting   =     84687.72330000   -92121.28442247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52690171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037886 eV

  energy without entropy =    -1006.14037886  energy(sigma->0) =    -1006.14037886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4595
    SETDIJ:  cpu time      1.8742: real time      1.8787
    TRIAL :  cpu time      1.7867: real time      1.7911
    CORREC:  cpu time      3.1964: real time      3.2041
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.4669: real time      7.4850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4383037E-07  (-0.1670436E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1965118 magnetization      -0.0051833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.80763362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27132042
  PAW double counting   =     84687.72872175   -92121.28771655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52520522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037882 eV

  energy without entropy =    -1006.14037882  energy(sigma->0) =    -1006.14037882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4490
    SETDIJ:  cpu time      1.8685: real time      1.8729
    TRIAL :  cpu time      1.7392: real time      1.7436
    CORREC:  cpu time      3.2475: real time      3.2554
    CHARGE:  cpu time      0.1602: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.4642: real time      7.4823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586159E-08  (-0.1629859E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1964269 magnetization      -0.0051809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.81147722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27150770
  PAW double counting   =     84687.73317683   -92121.29012094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52359958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037882 eV

  energy without entropy =    -1006.14037882  energy(sigma->0) =    -1006.14037882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8629: real time      1.8673
    TRIAL :  cpu time      1.6947: real time      1.6990
    CORREC:  cpu time      3.1538: real time      3.1615
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3223: real time      7.3401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944136E-07  (-0.4169794E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1961729 magnetization      -0.0051742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.81607257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27172457
  PAW double counting   =     84687.73781124   -92121.29325951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52071697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037884 eV

  energy without entropy =    -1006.14037884  energy(sigma->0) =    -1006.14037884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5013: real time      0.5025
    SETDIJ:  cpu time      1.8842: real time      1.8886
    TRIAL :  cpu time      1.7750: real time      1.7794
    CORREC:  cpu time      3.4990: real time      3.5075
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.8019: real time      7.8208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8608913E-06  (-0.7457278E-07)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1962131 magnetization      -0.0051742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.81960222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27195948
  PAW double counting   =     84687.73827990   -92121.28571833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.52543292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037970 eV

  energy without entropy =    -1006.14037970  energy(sigma->0) =    -1006.14037970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4598
    SETDIJ:  cpu time      1.8634: real time      1.8678
    TRIAL :  cpu time      1.7047: real time      1.7090
    CORREC:  cpu time      2.7350: real time      2.7414
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      6.9114: real time      6.9280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4617323E-07  ( 0.1408126E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1960716 magnetization      -0.0051687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.83230298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27246351
  PAW double counting   =     84687.75251943   -92121.30541129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.50778282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14037975 eV

  energy without entropy =    -1006.14037975  energy(sigma->0) =    -1006.14037975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8969: real time      1.9013
    TRIAL :  cpu time      1.6919: real time      1.6961
    CORREC:  cpu time      3.1822: real time      3.1900
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3707: real time      7.3886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300083E-05  (-0.1679911E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1959041 magnetization      -0.0051662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.84622894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27308389
  PAW double counting   =     84687.76344615   -92121.31512802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.49568852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038105 eV

  energy without entropy =    -1006.14038105  energy(sigma->0) =    -1006.14038105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8554: real time      1.8597
    TRIAL :  cpu time      1.7537: real time      1.7580
    CORREC:  cpu time      3.1714: real time      3.1791
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.3757: real time      7.3936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4434842E-06  (-0.1240179E-06)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1959672 magnetization      -0.0051666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.82220122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27216386
  PAW double counting   =     84687.73384303   -92121.27161458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.53270698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038149 eV

  energy without entropy =    -1006.14038149  energy(sigma->0) =    -1006.14038149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4978: real time      0.4990
    SETDIJ:  cpu time      1.8512: real time      1.8555
    TRIAL :  cpu time      1.7063: real time      1.7106
    CORREC:  cpu time      3.3641: real time      3.3723
    EDDIAG:  cpu time      0.4717: real time      0.4728
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      8.0646: real time      8.0841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2565503E-07  (-0.2800506E-07)
 number of electron     771.0000134 magnetization       1.0000001
 augmentation part      164.1959788 magnetization      -0.0051665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.30848410
  Ewald energy   TEWEN  =     -8110.10519130
  -Hartree energ DENC   =    -61674.83682418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27273704
  PAW double counting   =     84687.75060010   -92121.29524505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21605.51178377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.14038146 eV

  energy without entropy =    -1006.14038146  energy(sigma->0) =    -1006.14038146


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.4474


 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 -85.8345       2 -52.8642       3 -52.1050       4 -52.5772       5 -53.3164
       6 -52.1955       7 -52.2385       8 -53.3027       9 -53.0341      10-104.4365
      11-105.3880      12-105.2404      13-105.1720      14-104.7448      15-104.7065
      16-104.4965      17-105.1633      18-105.4814      19-105.7970      20-104.7925
      21-106.0675      22-105.0813      23-104.5173      24 -85.6849      25 -85.5191
      26 -85.1400      27 -85.0021      28 -85.4639      29 -85.7188      30 -85.6019
      31 -84.2651      32 -85.1614      33 -84.9507      34 -84.4199      35 -84.7344
      36 -85.3240      37 -85.1537      38-124.7240      39-125.7947      40-124.1119
      41-125.3359      42-124.3438      43-124.3175      44-125.2988      45-125.4474
      46-125.4389      47-124.0633      48-125.6085      49-125.0958      50-125.8130
      51-125.6220      52-125.3160      53-124.5974      54-124.8864      55-125.7918
      56-122.4181      57-125.8129      58-124.6210      59-126.7929      60-123.6884
      61-123.6997      62-126.7652      63-123.8254      64-125.1299      65-122.3955
      66-123.8418      67-124.6705      68-122.6113      69-126.6320      70-125.9099
      71-125.8950      72-125.2324      73-125.5798      74-124.5307      75-124.0090
      76-125.0386      77-126.3009      78-125.1253      79-125.1160      80-125.5391
      81-124.9295      82-125.1181      83-125.1412      84-123.5422      85-125.8070
      86-123.6021      87-126.0276      88-123.7799      89-124.5008      90-125.5746
      91-126.2182      92-124.5430      93-124.8491      94-125.5481      95-125.5628
      96-125.0874      97-125.5372      98-125.3329      99-125.3714     100-124.5649
     101-125.0035     102-125.0624     103-125.2168     104-124.9089     105-125.6423
     106-125.2255     107-125.1771     108-124.7867     109-125.2138
 
 
 
 E-fermi :   1.6203     XC(G=0):  -6.8966     alpha+bet : -6.3298

 Fermi energy:         1.6203040374

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2638      1.00000
      2    -139.2494      1.00000
      3    -138.9804      1.00000
      4    -138.7997      1.00000
      5    -138.5175      1.00000
      6    -138.1740      1.00000
      7    -138.1289      1.00000
      8    -138.0393      1.00000
      9    -113.1497      1.00000
     10    -106.8899      1.00000
     11    -106.6212      1.00000
     12    -106.3073      1.00000
     13    -106.2090      1.00000
     14    -106.0648      1.00000
     15    -105.9939      1.00000
     16    -105.9855      1.00000
     17    -105.9059      1.00000
     18    -105.6156      1.00000
     19    -105.5684      1.00000
     20    -105.5300      1.00000
     21    -105.3416      1.00000
     22    -105.3204      1.00000
     23    -105.2602      1.00000
     24     -93.5102      1.00000
     25     -93.5019      1.00000
     26     -93.4893      1.00000
     27     -93.4685      1.00000
     28     -93.4389      1.00000
     29     -93.4241      1.00000
     30     -93.2231      1.00000
     31     -93.2058      1.00000
     32     -93.1598      1.00000
     33     -93.0495      1.00000
     34     -93.0239      1.00000
     35     -92.9683      1.00000
     36     -92.7792      1.00000
     37     -92.7351      1.00000
     38     -92.6814      1.00000
     39     -92.4446      1.00000
     40     -92.3986      1.00000
     41     -92.3794      1.00000
     42     -92.3517      1.00000
     43     -92.3352      1.00000
     44     -92.3092      1.00000
     45     -92.2797      1.00000
     46     -92.2511      1.00000
     47     -92.1996      1.00000
     48     -69.0910      1.00000
     49     -69.0669      1.00000
     50     -69.0459      1.00000
     51     -66.6314      1.00000
     52     -66.6193      1.00000
     53     -66.6086      1.00000
     54     -66.3676      1.00000
     55     -66.3476      1.00000
     56     -66.3349      1.00000
     57     -66.0667      1.00000
     58     -66.0409      1.00000
     59     -65.9987      1.00000
     60     -65.9703      1.00000
     61     -65.9340      1.00000
     62     -65.9126      1.00000
     63     -65.8359      1.00000
     64     -65.7833      1.00000
     65     -65.7602      1.00000
     66     -65.7552      1.00000
     67     -65.7456      1.00000
     68     -65.7259      1.00000
     69     -65.7211      1.00000
     70     -65.6890      1.00000
     71     -65.6762      1.00000
     72     -65.6616      1.00000
     73     -65.6406      1.00000
     74     -65.6002      1.00000
     75     -65.4014      1.00000
     76     -65.3496      1.00000
     77     -65.3364      1.00000
     78     -65.3100      1.00000
     79     -65.3082      1.00000
     80     -65.2800      1.00000
     81     -65.2715      1.00000
     82     -65.2423      1.00000
     83     -65.1930      1.00000
     84     -65.1235      1.00000
     85     -65.1045      1.00000
     86     -65.0833      1.00000
     87     -65.0508      1.00000
     88     -65.0187      1.00000
     89     -65.0092      1.00000
     90     -64.9994      1.00000
     91     -64.9868      1.00000
     92     -64.9343      1.00000
     93     -25.4719      1.00000
     94     -25.4081      1.00000
     95     -25.3202      1.00000
     96     -24.6273      1.00000
     97     -24.5967      1.00000
     98     -24.5663      1.00000
     99     -24.4054      1.00000
    100     -24.3680      1.00000
    101     -24.3152      1.00000
    102     -24.2760      1.00000
    103     -24.1228      1.00000
    104     -24.1210      1.00000
    105     -23.7723      1.00000
    106     -23.6013      1.00000
    107     -23.2584      1.00000
    108     -22.9701      1.00000
    109     -22.8640      1.00000
    110     -22.8405      1.00000
    111     -22.7127      1.00000
    112     -22.6855      1.00000
    113     -22.6526      1.00000
    114     -22.5746      1.00000
    115     -22.4660      1.00000
    116     -22.4597      1.00000
    117     -22.3637      1.00000
    118     -22.3227      1.00000
    119     -22.3138      1.00000
    120     -22.2734      1.00000
    121     -22.2208      1.00000
    122     -22.2071      1.00000
    123     -22.1525      1.00000
    124     -22.1351      1.00000
    125     -22.0620      1.00000
    126     -22.0498      1.00000
    127     -22.0346      1.00000
    128     -22.0054      1.00000
    129     -21.9078      1.00000
    130     -21.8969      1.00000
    131     -21.8711      1.00000
    132     -21.8528      1.00000
    133     -21.8334      1.00000
    134     -21.8084      1.00000
    135     -21.7918      1.00000
    136     -21.7897      1.00000
    137     -21.7225      1.00000
    138     -21.6793      1.00000
    139     -21.6372      1.00000
    140     -21.5593      1.00000
    141     -21.5308      1.00000
    142     -21.4665      1.00000
    143     -21.4292      1.00000
    144     -21.3534      1.00000
    145     -21.3253      1.00000
    146     -21.2501      1.00000
    147     -21.1788      1.00000
    148     -21.1379      1.00000
    149     -21.0592      1.00000
    150     -20.7953      1.00000
    151     -20.7057      1.00000
    152     -20.5728      1.00000
    153     -20.5422      1.00000
    154     -20.5330      1.00000
    155     -20.4516      1.00000
    156     -20.2856      1.00000
    157     -20.2142      1.00000
    158     -20.1716      1.00000
    159     -20.0714      1.00000
    160     -19.9341      1.00000
    161     -19.8653      1.00000
    162     -18.6841      1.00000
    163     -18.4955      1.00000
    164     -18.4579      1.00000
    165     -13.8862      1.00000
    166     -13.6639      1.00000
    167     -13.3896      1.00000
    168     -12.6640      1.00000
    169     -12.5067      1.00000
    170     -12.3962      1.00000
    171     -12.2613      1.00000
    172     -11.7219      1.00000
    173     -11.6490      1.00000
    174     -11.5663      1.00000
    175     -11.4483      1.00000
    176     -11.3315      1.00000
    177     -11.1604      1.00000
    178     -10.9254      1.00000
    179     -10.7737      1.00000
    180     -10.5998      1.00000
    181     -10.4846      1.00000
    182     -10.3883      1.00000
    183     -10.2606      1.00000
    184     -10.0977      1.00000
    185     -10.0556      1.00000
    186     -10.0284      1.00000
    187      -9.9703      1.00000
    188      -9.9051      1.00000
    189      -9.7912      1.00000
    190      -9.7810      1.00000
    191      -9.7480      1.00000
    192      -9.6409      1.00000
    193      -9.5944      1.00000
    194      -9.5111      1.00000
    195      -9.4409      1.00000
    196      -9.3856      1.00000
    197      -9.2857      1.00000
    198      -9.2166      1.00000
    199      -9.1694      1.00000
    200      -9.1062      1.00000
    201      -9.0789      1.00000
    202      -9.0088      1.00000
    203      -8.9674      1.00000
    204      -8.9439      1.00000
    205      -8.8605      1.00000
    206      -8.8196      1.00000
    207      -8.7118      1.00000
    208      -8.6616      1.00000
    209      -8.6362      1.00000
    210      -8.6082      1.00000
    211      -8.5820      1.00000
    212      -8.5539      1.00000
    213      -8.5049      1.00000
    214      -8.4678      1.00000
    215      -8.4049      1.00000
    216      -8.3052      1.00000
    217      -8.2115      1.00000
    218      -8.1118      1.00000
    219      -7.9407      1.00000
    220      -7.7440      1.00000
    221      -7.7316      1.00000
    222      -7.6695      1.00000
    223      -7.5726      1.00000
    224      -7.4553      1.00000
    225      -7.3538      1.00000
    226      -7.2853      1.00000
    227      -7.2510      1.00000
    228      -7.2033      1.00000
    229      -7.1063      1.00000
    230      -6.9829      1.00000
    231      -6.9488      1.00000
    232      -6.9026      1.00000
    233      -6.8595      1.00000
    234      -6.7555      1.00000
    235      -6.7413      1.00000
    236      -6.6903      1.00000
    237      -6.6259      1.00000
    238      -6.5543      1.00000
    239      -6.5499      1.00000
    240      -6.5393      1.00000
    241      -6.5213      1.00000
    242      -6.4909      1.00000
    243      -6.4514      1.00000
    244      -6.4123      1.00000
    245      -6.3847      1.00000
    246      -6.3729      1.00000
    247      -6.3591      1.00000
    248      -6.3048      1.00000
    249      -6.2885      1.00000
    250      -6.2730      1.00000
    251      -6.2666      1.00000
    252      -6.2217      1.00000
    253      -6.2147      1.00000
    254      -6.1752      1.00000
    255      -6.1471      1.00000
    256      -6.1068      1.00000
    257      -6.0797      1.00000
    258      -6.0223      1.00000
    259      -5.9756      1.00000
    260      -5.9722      1.00000
    261      -5.9227      1.00000
    262      -5.8888      1.00000
    263      -5.8293      1.00000
    264      -5.7325      1.00000
    265      -5.7026      1.00000
    266      -5.6928      1.00000
    267      -5.6699      1.00000
    268      -5.6644      1.00000
    269      -5.6113      1.00000
    270      -5.5488      1.00000
    271      -5.5062      1.00000
    272      -5.4675      1.00000
    273      -5.4420      1.00000
    274      -5.3945      1.00000
    275      -5.3142      1.00000
    276      -5.2883      1.00000
    277      -5.2591      1.00000
    278      -5.2298      1.00000
    279      -5.2028      1.00000
    280      -5.1750      1.00000
    281      -5.1309      1.00000
    282      -5.1248      1.00000
    283      -5.1013      1.00000
    284      -5.0659      1.00000
    285      -5.0475      1.00000
    286      -5.0261      1.00000
    287      -4.9976      1.00000
    288      -4.9714      1.00000
    289      -4.9322      1.00000
    290      -4.9134      1.00000
    291      -4.8918      1.00000
    292      -4.8493      1.00000
    293      -4.8450      1.00000
    294      -4.8014      1.00000
    295      -4.7821      1.00000
    296      -4.7458      1.00000
    297      -4.7153      1.00000
    298      -4.6911      1.00000
    299      -4.6865      1.00000
    300      -4.6623      1.00000
    301      -4.5831      1.00000
    302      -4.5751      1.00000
    303      -4.5708      1.00000
    304      -4.5326      1.00000
    305      -4.5036      1.00000
    306      -4.5004      1.00000
    307      -4.4659      1.00000
    308      -4.4591      1.00000
    309      -4.4380      1.00000
    310      -4.3893      1.00000
    311      -4.3663      1.00000
    312      -4.3633      1.00000
    313      -4.3420      1.00000
    314      -4.3184      1.00000
    315      -4.3128      1.00000
    316      -4.2609      1.00000
    317      -4.2201      1.00000
    318      -4.2100      1.00000
    319      -4.1355      1.00000
    320      -4.1138      1.00000
    321      -4.1091      1.00000
    322      -4.0850      1.00000
    323      -4.0481      1.00000
    324      -4.0430      1.00000
    325      -4.0275      1.00000
    326      -4.0093      1.00000
    327      -3.9893      1.00000
    328      -3.9710      1.00000
    329      -3.9591      1.00000
    330      -3.9448      1.00000
    331      -3.9076      1.00000
    332      -3.8905      1.00000
    333      -3.8701      1.00000
    334      -3.8579      1.00000
    335      -3.8172      1.00000
    336      -3.8006      1.00000
    337      -3.7657      1.00000
    338      -3.7564      1.00000
    339      -3.7119      1.00000
    340      -3.6808      1.00000
    341      -3.6443      1.00000
    342      -3.6195      1.00000
    343      -3.5862      1.00000
    344      -3.5812      1.00000
    345      -3.5473      1.00000
    346      -3.5325      1.00000
    347      -3.4869      1.00000
    348      -3.4682      1.00000
    349      -3.4333      1.00000
    350      -3.4256      1.00000
    351      -3.3889      1.00000
    352      -3.3624      1.00000
    353      -3.3248      1.00000
    354      -3.2851      1.00000
    355      -3.2620      1.00000
    356      -3.2192      1.00000
    357      -3.2053      1.00000
    358      -3.1608      1.00000
    359      -3.1403      1.00000
    360      -3.1043      1.00000
    361      -3.0904      1.00000
    362      -3.0707      1.00000
    363      -3.0313      1.00000
    364      -2.9910      1.00000
    365      -2.9569      1.00000
    366      -2.9261      1.00000
    367      -2.8888      1.00000
    368      -2.8806      1.00000
    369      -2.8266      1.00000
    370      -2.8018      1.00000
    371      -2.7298      1.00000
    372      -2.6932      1.00000
    373      -2.6057      1.00000
    374      -2.5054      1.00000
    375      -2.4043      1.00000
    376      -2.1843      1.00000
    377      -2.1552      1.00000
    378      -2.1399      1.00000
    379      -1.9817      1.00000
    380      -1.9464      1.00000
    381       0.1730      1.00000
    382       0.2197      1.00000
    383       0.2262      1.00000
    384       0.2480      1.00000
    385       0.2625      1.00000
    386       1.1049      1.00000
    387       3.6308      0.00000
    388       4.3664      0.00000
    389       4.4590      0.00000
    390       4.6647      0.00000
    391       4.7519      0.00000
    392       5.0463      0.00000
    393       5.0663      0.00000
    394       5.2116      0.00000
    395       5.3010      0.00000
    396       5.3936      0.00000
    397       5.4848      0.00000
    398       5.5643      0.00000
    399       5.7214      0.00000
    400       5.7525      0.00000
    401       5.8582      0.00000
    402       5.9512      0.00000
    403       5.9788      0.00000
    404       6.0210      0.00000
    405       6.0295      0.00000
    406       6.0809      0.00000
    407       6.1652      0.00000
    408       6.2323      0.00000
    409       6.2545      0.00000
    410       6.3452      0.00000
    411       6.4946      0.00000
    412       6.5436      0.00000
    413       6.6071      0.00000
    414       6.6529      0.00000
    415       6.7034      0.00000
    416       6.7736      0.00000
    417       6.7965      0.00000
    418       6.8114      0.00000
    419       6.8370      0.00000
    420       6.8730      0.00000
    421       6.9382      0.00000
    422       6.9995      0.00000
    423       7.0140      0.00000
    424       7.0329      0.00000
    425       7.0566      0.00000
    426       7.0724      0.00000
    427       7.0945      0.00000
    428       7.1008      0.00000
    429       7.1537      0.00000
    430       7.2081      0.00000
    431       7.2249      0.00000
    432       7.2437      0.00000
    433       7.2643      0.00000
    434       7.2995      0.00000
    435       7.3148      0.00000
    436       7.3285      0.00000
    437       7.3698      0.00000
    438       7.3827      0.00000
    439       7.4155      0.00000
    440       7.4572      0.00000
    441       7.4821      0.00000
    442       7.5273      0.00000
    443       7.5492      0.00000
    444       7.5690      0.00000
    445       7.6055      0.00000
    446       7.6157      0.00000
    447       7.6463      0.00000
    448       7.6816      0.00000
    449       7.6852      0.00000
    450       7.7182      0.00000
    451       7.7467      0.00000
    452       7.7961      0.00000
    453       7.8185      0.00000
    454       7.8383      0.00000
    455       7.8607      0.00000
    456       7.8966      0.00000
    457       7.9382      0.00000
    458       7.9650      0.00000
    459       7.9725      0.00000
    460       7.9851      0.00000
    461       8.0460      0.00000
    462       8.0574      0.00000
    463       8.0898      0.00000
    464       8.1060      0.00000
    465       8.1167      0.00000
    466       8.1599      0.00000
    467       8.2193      0.00000
    468       8.2359      0.00000
    469       8.2585      0.00000
    470       8.3170      0.00000
    471       8.3389      0.00000
    472       8.3629      0.00000
    473       8.3663      0.00000
    474       8.4112      0.00000
    475       8.4331      0.00000
    476       8.4747      0.00000
    477       8.4988      0.00000
    478       8.5242      0.00000
    479       8.5671      0.00000
    480       8.5830      0.00000
    481       8.6347      0.00000
    482       8.6542      0.00000
    483       8.6994      0.00000
    484       8.7173      0.00000
    485       8.7342      0.00000
    486       8.7769      0.00000
    487       8.7927      0.00000
    488       8.8211      0.00000
    489       8.8308      0.00000
    490       8.9359      0.00000
    491       8.9392      0.00000
    492       8.9825      0.00000
    493       9.0112      0.00000
    494       9.0276      0.00000
    495       9.0772      0.00000
    496       9.0948      0.00000
    497       9.0992      0.00000
    498       9.1424      0.00000
    499       9.1647      0.00000
    500       9.2003      0.00000
    501       9.2324      0.00000
    502       9.2652      0.00000
    503       9.3086      0.00000
    504       9.3157      0.00000
    505       9.3547      0.00000
    506       9.3827      0.00000
    507       9.4313      0.00000
    508       9.4609      0.00000
    509       9.4841      0.00000
    510       9.5084      0.00000
    511       9.5550      0.00000
    512       9.5716      0.00000
    513       9.6290      0.00000
    514       9.6763      0.00000
    515       9.6994      0.00000
    516       9.7150      0.00000
    517       9.7579      0.00000
    518       9.7892      0.00000
    519       9.8507      0.00000
    520       9.8795      0.00000
 Fermi energy:         1.6203040374

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.2638      1.00000
      2    -139.2493      1.00000
      3    -138.9805      1.00000
      4    -138.7996      1.00000
      5    -138.5174      1.00000
      6    -138.1740      1.00000
      7    -138.1290      1.00000
      8    -138.0393      1.00000
      9    -113.1202      1.00000
     10    -106.8899      1.00000
     11    -106.6212      1.00000
     12    -106.3072      1.00000
     13    -106.2090      1.00000
     14    -106.0647      1.00000
     15    -105.9939      1.00000
     16    -105.9855      1.00000
     17    -105.9059      1.00000
     18    -105.6155      1.00000
     19    -105.5685      1.00000
     20    -105.5300      1.00000
     21    -105.3416      1.00000
     22    -105.3205      1.00000
     23    -105.2602      1.00000
     24     -93.5102      1.00000
     25     -93.5019      1.00000
     26     -93.4892      1.00000
     27     -93.4685      1.00000
     28     -93.4389      1.00000
     29     -93.4241      1.00000
     30     -93.2230      1.00000
     31     -93.2057      1.00000
     32     -93.1597      1.00000
     33     -93.0493      1.00000
     34     -93.0238      1.00000
     35     -92.9680      1.00000
     36     -92.7793      1.00000
     37     -92.7352      1.00000
     38     -92.6814      1.00000
     39     -92.4445      1.00000
     40     -92.3986      1.00000
     41     -92.3793      1.00000
     42     -92.3517      1.00000
     43     -92.3350      1.00000
     44     -92.3092      1.00000
     45     -92.2797      1.00000
     46     -92.2511      1.00000
     47     -92.1996      1.00000
     48     -69.0611      1.00000
     49     -69.0115      1.00000
     50     -68.9938      1.00000
     51     -66.6314      1.00000
     52     -66.6193      1.00000
     53     -66.6086      1.00000
     54     -66.3676      1.00000
     55     -66.3476      1.00000
     56     -66.3349      1.00000
     57     -66.0665      1.00000
     58     -66.0408      1.00000
     59     -65.9987      1.00000
     60     -65.9703      1.00000
     61     -65.9339      1.00000
     62     -65.9126      1.00000
     63     -65.8357      1.00000
     64     -65.7832      1.00000
     65     -65.7601      1.00000
     66     -65.7552      1.00000
     67     -65.7455      1.00000
     68     -65.7259      1.00000
     69     -65.7210      1.00000
     70     -65.6890      1.00000
     71     -65.6762      1.00000
     72     -65.6616      1.00000
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     80     -65.2800      1.00000
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     88     -65.0187      1.00000
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     90     -64.9994      1.00000
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     92     -64.9343      1.00000
     93     -25.4718      1.00000
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    190      -9.7741      1.00000
    191      -9.7429      1.00000
    192      -9.6392      1.00000
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    219      -7.9405      1.00000
    220      -7.7431      1.00000
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    224      -7.4529      1.00000
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    228      -7.1912      1.00000
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    230      -6.9743      1.00000
    231      -6.9459      1.00000
    232      -6.9014      1.00000
    233      -6.8580      1.00000
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    236      -6.6803      1.00000
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    249      -6.2831      1.00000
    250      -6.2712      1.00000
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    253      -6.2101      1.00000
    254      -6.1743      1.00000
    255      -6.1464      1.00000
    256      -6.1062      1.00000
    257      -6.0785      1.00000
    258      -6.0216      1.00000
    259      -5.9750      1.00000
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    283      -5.0971      1.00000
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    287      -4.9964      1.00000
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    300      -4.6478      1.00000
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    307      -4.4640      1.00000
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    309      -4.4351      1.00000
    310      -4.3885      1.00000
    311      -4.3645      1.00000
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    313      -4.3408      1.00000
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    327      -3.9885      1.00000
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    364      -2.9903      1.00000
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    379      -1.9816      1.00000
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    381       0.3546      1.00000
    382       0.3966      1.00000
    383       0.4079      1.00000
    384       0.4244      1.00000
    385       0.5924      1.00000
    386       2.4808      0.00000
    387       3.6935      0.00000
    388       4.3866      0.00000
    389       4.4918      0.00000
    390       4.8900      0.00000
    391       4.9666      0.00000
    392       5.0611      0.00000
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    394       5.2693      0.00000
    395       5.4041      0.00000
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    400       5.8197      0.00000
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    403       5.9958      0.00000
    404       6.0359      0.00000
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    418       6.8496      0.00000
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    420       6.8832      0.00000
    421       6.9538      0.00000
    422       7.0043      0.00000
    423       7.0194      0.00000
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    488       8.8269      0.00000
    489       8.8428      0.00000
    490       8.9488      0.00000
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    492       8.9999      0.00000
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    512       9.5784      0.00000
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    518       9.7971      0.00000
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    520       9.8850      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
-80.007  15.889 -16.209  -0.012   0.048  -0.017  -0.010   0.043
 15.889   3.731  -6.569   0.001  -0.013   0.002  -0.000  -0.012
-16.209  -6.569  15.459  -0.001   0.017  -0.003  -0.002   0.007
 -0.012   0.001  -0.001 -72.707   0.018   0.008 -63.399   0.015
  0.048  -0.013   0.017   0.018 -72.651  -0.007   0.015 -63.352
 -0.017   0.002  -0.003   0.008  -0.007 -72.698   0.007  -0.006
 -0.010  -0.000  -0.002 -63.399   0.015   0.007 -55.337   0.012
  0.043  -0.012   0.007   0.015 -63.352  -0.006   0.012 -55.298
 -0.014   0.001  -0.004   0.007  -0.006 -63.392   0.006  -0.004
  0.001   0.004  -0.014   8.925   0.010   0.003   5.305   0.007
  0.054   0.010  -0.043   0.010   8.957  -0.005   0.007   5.323
 -0.005   0.003  -0.012   0.003  -0.005   8.931   0.003  -0.004
  0.009  -0.001   0.000  -0.012  -0.001  -0.006  -0.010  -0.001
  0.020  -0.004   0.015   0.048  -0.008  -0.001   0.042  -0.008
  0.035  -0.006   0.048   0.003   0.050   0.008   0.002   0.040
 -0.007   0.002  -0.008  -0.001  -0.010   0.047  -0.001  -0.009
  0.004  -0.001   0.001   0.006  -0.000  -0.012   0.005  -0.000
 -0.008   0.001   0.001   0.008  -0.000   0.004   0.006   0.000
 -0.014   0.006  -0.013  -0.033  -0.001  -0.000  -0.032  -0.001
 -0.012   0.015  -0.065  -0.006  -0.059  -0.004  -0.004  -0.051
  0.006  -0.003   0.006  -0.000   0.008  -0.034   0.000   0.006
 -0.005   0.001   0.001  -0.005  -0.000   0.008  -0.003  -0.000
  0.006   0.000   0.001  -0.002   0.002  -0.001  -0.001   0.002
  0.009  -0.008   0.007   0.022   0.012   0.002   0.017   0.013
 -0.002  -0.030   0.020   0.008   0.066  -0.000   0.008   0.062
 -0.005   0.003  -0.001   0.002  -0.005   0.024   0.002  -0.004
  0.005   0.001   0.000   0.002   0.001  -0.002   0.001   0.001
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.001   0.001  -0.000   0.001
 -0.004  -0.001   0.011   0.004  -0.001  -0.000   0.002  -0.001
 -0.009  -0.001   0.028  -0.002  -0.001   0.001  -0.002  -0.003
  0.001   0.000  -0.003  -0.000   0.002   0.005  -0.000   0.002
 -0.001  -0.000   0.001  -0.001   0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.002  -0.000  -0.005  -0.002  -0.000
  0.002   0.002  -0.001   0.003  -0.005  -0.009   0.003  -0.004
  0.006   0.006  -0.002  -0.018   0.003  -0.000  -0.018   0.002
  0.014   0.015  -0.001   0.012   0.011  -0.007   0.011   0.006
 -0.002  -0.002   0.000  -0.000  -0.006  -0.020  -0.000  -0.005
  0.001   0.001  -0.001   0.008  -0.003   0.004   0.007  -0.002
 -0.000  -0.000  -0.000   0.003   0.000  -0.000   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
-79.965  15.870 -16.227  -0.013   0.035  -0.016  -0.011   0.029
 15.870   3.758  -6.484   0.001  -0.005   0.001   0.001  -0.003
-16.227  -6.484  15.930  -0.005  -0.021  -0.002  -0.005  -0.013
 -0.013   0.001  -0.005 -72.654   0.004   0.006 -63.364   0.006
  0.035  -0.005  -0.021   0.004 -72.676  -0.002   0.006 -63.367
 -0.016   0.001  -0.002   0.006  -0.002 -72.651   0.005  -0.003
 -0.011   0.001  -0.005 -63.364   0.006   0.005 -55.310   0.007
  0.029  -0.003  -0.013   0.006 -63.367  -0.003   0.007 -55.301
 -0.013   0.000  -0.002   0.005  -0.003 -63.361   0.005  -0.003
 -0.004   0.002  -0.006   8.951  -0.024   0.004   5.346  -0.026
  0.009  -0.008   0.035  -0.024   8.791   0.010  -0.026   5.172
 -0.002   0.005  -0.010   0.004   0.010   8.955   0.004   0.011
  0.007  -0.002   0.001  -0.011  -0.002  -0.005  -0.010  -0.002
  0.006   0.013  -0.016   0.049  -0.014  -0.002   0.046  -0.013
 -0.009   0.049  -0.054  -0.002   0.035   0.007  -0.002   0.032
 -0.002  -0.006   0.007  -0.002  -0.009   0.048  -0.002  -0.008
  0.002  -0.001   0.001   0.006  -0.001  -0.011   0.005  -0.001
 -0.007   0.001   0.002   0.006  -0.000   0.004   0.005   0.000
  0.014  -0.006  -0.023  -0.028   0.008  -0.000  -0.024   0.006
  0.079  -0.022  -0.096  -0.000  -0.028  -0.004  -0.000  -0.024
 -0.006   0.002   0.010  -0.000   0.007  -0.029   0.000   0.005
 -0.002   0.001   0.002  -0.005  -0.000   0.006  -0.004  -0.000
  0.007   0.001  -0.000  -0.000   0.002  -0.003   0.001   0.002
 -0.035  -0.017   0.011  -0.013  -0.005   0.002  -0.018  -0.003
 -0.144  -0.061   0.032   0.002  -0.013  -0.001   0.002  -0.015
  0.015   0.007  -0.004   0.002  -0.002  -0.011   0.002  -0.000
  0.003   0.001  -0.000   0.004   0.001  -0.000   0.004   0.001
 -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.000   0.003  -0.003  -0.001   0.006  -0.002  -0.000
 -0.002  -0.001   0.001   0.022   0.016  -0.001   0.017   0.012
 -0.006  -0.003   0.005  -0.001   0.045   0.001  -0.001   0.034
  0.001   0.001  -0.001  -0.001  -0.007   0.021  -0.001  -0.006
 -0.001  -0.000   0.002  -0.006  -0.001  -0.003  -0.005  -0.001
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.001   0.000  -0.001   0.000  -0.003  -0.001   0.000
  0.003   0.002   0.000   0.004   0.001  -0.009   0.004   0.001
  0.006   0.001   0.001  -0.025  -0.035   0.003  -0.034  -0.036
  0.013   0.004   0.005  -0.002  -0.079   0.002  -0.001  -0.088
 -0.002  -0.001   0.000   0.003   0.016  -0.022   0.003   0.016
  0.002   0.001   0.000   0.009   0.002   0.003   0.011   0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.001   0.002  -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   1.100  -0.001  -0.032  -0.144  -0.029   0.034   0.153   0.032  -0.001  -0.005  -0.001   0.002  -0.061  -0.223   0.026
  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  -0.032   0.000   2.014   0.047   0.001  -0.034  -0.049  -0.001   0.002   0.001   0.000  -0.025   0.077  -0.030  -0.018
  0.001  -0.144   0.002   0.047   2.450  -0.016  -0.049  -0.499   0.017   0.001   0.013  -0.000  -0.007  -0.069  -0.122  -0.008
  0.000  -0.029  -0.000   0.001  -0.016   2.011  -0.001   0.017  -0.032   0.000  -0.000   0.002  -0.013  -0.017   0.029   0.055
  0.000   0.034  -0.000  -0.034  -0.049  -0.001   0.060   0.052   0.002  -0.002  -0.001  -0.000   0.028  -0.084   0.032   0.020
 -0.001   0.153  -0.002  -0.049  -0.499   0.017   0.052   0.556  -0.018  -0.001  -0.014   0.000   0.007   0.075   0.132   0.009
 -0.000   0.032   0.000  -0.001   0.017  -0.032   0.002  -0.018   0.059  -0.000   0.000  -0.001   0.014   0.018  -0.031  -0.061
  0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.001   0.003  -0.001  -0.001
  0.000  -0.005   0.000   0.001   0.013  -0.000  -0.001  -0.014   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.003  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.003
  0.000   0.002   0.000  -0.025  -0.007  -0.013   0.028   0.007   0.014  -0.001  -0.000  -0.000   2.000  -0.000   0.000   0.002
 -0.000  -0.061   0.000   0.077  -0.069  -0.017  -0.084   0.075   0.018   0.003  -0.002  -0.001  -0.000   1.991  -0.015   0.005
 -0.000  -0.223   0.000  -0.030  -0.122   0.029   0.032   0.132  -0.031  -0.001  -0.003   0.001   0.000  -0.015   1.949   0.002
  0.000   0.026   0.000  -0.018  -0.008   0.055   0.020   0.009  -0.061  -0.001  -0.000   0.003   0.002   0.005   0.002   1.996
  0.000   0.004  -0.000   0.003  -0.005  -0.024  -0.003   0.006   0.026  -0.000  -0.000  -0.001  -0.002  -0.002  -0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.006   0.000  -0.000  -0.001
 -0.000   0.000   0.000   0.004   0.007   0.000  -0.005  -0.008   0.000   0.000   0.000   0.000   0.000  -0.006  -0.001  -0.001
 -0.001   0.011   0.000   0.005   0.040  -0.001  -0.005  -0.044   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.010   0.001
  0.000  -0.000  -0.000  -0.000  -0.004   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001  -0.001   0.001  -0.006
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   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  -0.000  -0.000
 -0.000   0.001   0.000   0.001   0.006  -0.000  -0.001  -0.006   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   0.001  -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   0.002   0.000  -0.000   0.000
  0.000   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.008   0.001  -0.000   0.002
  0.001   0.002  -0.000  -0.006  -0.007  -0.000   0.003   0.005  -0.000  -0.000  -0.000   0.000  -0.001  -0.006   0.001   0.001
  0.002   0.001  -0.000  -0.002  -0.024   0.001   0.002   0.019  -0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.005  -0.002
 -0.000   0.000   0.000  -0.000   0.002  -0.005  -0.000  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.001  -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  -0.002   0.000   0.002
 -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.000  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   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   0.836  -0.001  -0.036  -0.345  -0.001   0.039   0.376   0.001  -0.001  -0.010  -0.000  -0.003   0.067   0.223  -0.031
 -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  -0.036   0.000   0.006   0.015   0.001  -0.005  -0.019  -0.001   0.000   0.000   0.000   0.001  -0.047  -0.015   0.000
 -0.000  -0.345   0.001   0.015   0.136   0.003  -0.019  -0.159  -0.002   0.000   0.003   0.000   0.000  -0.028  -0.120   0.005
  0.000  -0.001  -0.000   0.001   0.003   0.005  -0.001  -0.002  -0.004   0.000   0.000   0.000  -0.004  -0.002  -0.006  -0.046
 -0.000   0.039  -0.000  -0.005  -0.019  -0.001   0.004   0.023   0.001  -0.000  -0.001  -0.000  -0.001   0.051   0.016  -0.000
  0.000   0.376  -0.001  -0.019  -0.159  -0.002   0.023   0.185   0.001  -0.001  -0.005  -0.000  -0.000   0.030   0.130  -0.006
 -0.000   0.001   0.000  -0.001  -0.002  -0.004   0.001   0.001   0.003  -0.000  -0.000  -0.000   0.004   0.002   0.006   0.050
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.000
 -0.000  -0.010   0.000   0.000   0.003   0.000  -0.001  -0.005  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.005   0.000
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 -0.000  -0.003   0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.001  -0.000
  0.000   0.067  -0.000  -0.047  -0.028  -0.002   0.051   0.030   0.002  -0.002  -0.001  -0.000  -0.000  -0.000   0.015  -0.002
  0.001   0.223  -0.002  -0.015  -0.120  -0.006   0.016   0.130   0.006  -0.001  -0.005  -0.000  -0.001   0.015   0.045  -0.008
 -0.000  -0.031   0.000   0.000   0.005  -0.046  -0.000  -0.006   0.050   0.000   0.000  -0.002  -0.000  -0.002  -0.008  -0.005
 -0.000   0.000  -0.000   0.002  -0.001   0.001  -0.002   0.001  -0.001   0.000  -0.000   0.000  -0.000  -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   0.006  -0.000   0.000   0.001
  0.000  -0.004   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.011  -0.001   0.000
  0.001  -0.015   0.000   0.001   0.006   0.000  -0.001  -0.006  -0.000   0.000   0.000   0.000   0.000  -0.001   0.006   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   0.001   0.000   0.001   0.011
  0.000  -0.000   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   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   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  -0.002   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
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 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
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 -0.000   0.001  -0.000  -0.001  -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   0.003  -0.000   0.004  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.005   0.002  -0.000
  0.001   0.007  -0.000  -0.001   0.002   0.001   0.001   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.008  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.005
 -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  -0.001   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   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   0.001  -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   0.001
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0079: real time      0.0080
    FORNL :  cpu time      0.2498: real time      0.2504
    STRESS:  cpu time      2.6388: real time      2.6465
    FORCOR:  cpu time      0.3934: real time      0.3943
    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  1030.30848  1030.30848  1030.30848
  Ewald    -333.65000 -1046.46123 -6730.34129   474.00109  -263.55060  -430.09117
  Hartree 22602.62388 21962.14663 17110.07173   417.06772  -248.91971  -387.64084
  E(xc)   -4579.23529 -4579.70041 -4579.58152     0.51607     0.03743     0.26644
  Local  -37703.57374-36337.43478-25787.35277  -902.44962   512.77071   817.55882
  n-local   431.62679   435.12712   419.38045    -3.65202    -1.35817    -4.02196
  augment  3758.04802  3755.94336  3753.15071     2.34751    -0.15943     0.48898
  Kinetic 14793.44128 14779.64051 14784.01635    12.29776     1.11875     3.51750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.41057    -0.43033    -0.34786     0.12851    -0.06102     0.07778
  in kB      -0.29608    -0.31033    -0.25086     0.09267    -0.04400     0.05609
  external pressure =       -0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.70
      direct lattice vectors                 reciprocal lattice vectors
    13.887083339  0.028941818  0.082467008     0.071926918  0.041428056 -0.000656051
    -6.919963293 12.014307884 -0.003366368    -0.000171401  0.083135281 -0.000313197
     0.092346845  0.050298763 13.300806361    -0.000446001 -0.000235819  0.075187400

  length of vectors
    13.887358356 13.864685256 13.301222040     0.083007203  0.083136047  0.075189093


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.664E+03 0.458E+03 -.973E+03   -.664E+03 -.457E+03 0.981E+03   -.219E+00 -.845E+00 -.829E+01
   0.103E+03 -.221E+03 -.257E+03   -.929E+02 0.222E+03 0.256E+03   -.988E+01 -.689E+00 0.838E+00
   -.124E+03 -.236E+03 -.266E+03   0.128E+03 0.244E+03 0.268E+03   -.461E+01 -.781E+01 -.165E+01
   -.247E+03 0.123E+03 -.235E+03   0.240E+03 -.132E+03 0.238E+03   0.638E+01 0.898E+01 -.284E+01
   -.297E+03 -.296E+02 -.303E+03   0.286E+03 0.297E+02 0.300E+03   0.109E+02 -.158E+00 0.316E+01
   0.294E+03 -.575E+02 0.286E+03   -.303E+03 0.579E+02 -.288E+03   0.901E+01 -.406E+00 0.246E+01
   0.165E+03 -.316E+02 0.265E+03   -.173E+03 0.320E+02 -.265E+03   0.886E+01 -.417E+00 0.969E+00
   0.187E+03 0.276E+03 0.315E+03   -.181E+03 -.267E+03 -.311E+03   -.602E+01 -.959E+01 -.419E+01
   0.727E+02 0.166E+03 0.244E+03   -.685E+02 -.156E+03 -.243E+03   -.412E+01 -.985E+01 -.720E+00
   -.148E+03 -.221E+03 -.191E+03   0.142E+03 0.229E+03 0.192E+03   0.605E+01 -.852E+01 -.143E+01
   0.293E+03 0.105E+03 -.215E+03   -.290E+03 -.105E+03 0.218E+03   -.374E+01 0.478E+00 -.244E+01
   -.113E+03 -.259E+03 0.217E+03   0.117E+03 0.256E+03 -.222E+03   -.439E+01 0.377E+01 0.466E+01
   0.287E+03 -.667E+02 -.219E+03   -.286E+03 0.607E+02 0.222E+03   -.111E+01 0.602E+01 -.234E+01
   -.144E+02 -.331E+03 0.263E+03   0.341E+01 0.332E+03 -.267E+03   0.110E+02 -.141E+01 0.379E+01
   -.146E+03 -.258E+03 0.229E+03   0.155E+03 0.254E+03 -.235E+03   -.937E+01 0.404E+01 0.623E+01
   0.180E+03 -.953E+02 0.262E+03   -.191E+03 0.997E+02 -.267E+03   0.104E+02 -.444E+01 0.476E+01
   0.167E+03 -.149E+02 0.270E+03   -.168E+03 0.196E+02 -.272E+03   0.739E-01 -.471E+01 0.187E+01
   0.268E+02 -.574E+02 -.203E+03   -.300E+02 0.524E+02 0.208E+03   0.330E+01 0.491E+01 -.483E+01
   -.107E+03 0.180E+03 -.189E+03   0.106E+03 -.177E+03 0.189E+03   0.868E+00 -.377E+01 0.589E+00
   0.630E+02 -.347E+03 -.973E+01   -.613E+02 0.358E+03 0.148E+02   -.171E+01 -.114E+02 -.504E+01
   0.830E+02 0.198E+03 0.175E+03   -.819E+02 -.198E+03 -.176E+03   -.111E+01 0.364E+00 0.695E+00
   -.235E+03 0.469E+02 0.120E+03   0.233E+03 -.425E+02 -.121E+03   0.116E+01 -.442E+01 0.109E+01
   0.411E+01 -.197E+03 -.240E+03   -.318E+01 0.208E+03 0.245E+03   -.908E+00 -.107E+02 -.537E+01
   0.812E+01 0.133E+03 0.100E+03   -.924E+01 -.126E+03 -.965E+02   0.118E+01 -.653E+01 -.376E+01
   -.109E+03 0.736E+01 -.934E+02   0.106E+03 -.383E+01 0.905E+02   0.218E+01 -.371E+01 0.298E+01
   -.118E+02 -.850E+02 0.705E+02   0.104E+02 0.864E+02 -.690E+02   0.152E+01 -.152E+01 -.162E+01
   0.150E+02 0.111E+03 0.838E+02   -.182E+02 -.110E+03 -.826E+02   0.334E+01 -.133E+01 -.122E+01
   -.114E+03 0.891E+02 0.132E+03   0.116E+03 -.836E+02 -.130E+03   -.257E+01 -.572E+01 -.280E+01
   -.145E+03 0.841E+02 -.116E+02   0.141E+03 -.829E+02 0.780E+01   0.455E+01 -.126E+01 0.405E+01
   -.112E+03 0.494E+02 -.962E+02   0.106E+03 -.455E+02 0.921E+02   0.560E+01 -.411E+01 0.425E+01
   0.899E+02 -.127E+02 0.993E+02   -.898E+02 0.123E+02 -.988E+02   -.221E+00 0.443E+00 -.610E+00
   -.140E+03 -.347E+02 0.750E+02   0.140E+03 0.314E+02 -.729E+02   -.215E-01 0.349E+01 -.226E+01
   0.129E+03 0.110E+03 -.871E+02   -.130E+03 -.112E+03 0.850E+02   0.532E+00 0.217E+01 0.224E+01
   0.381E+02 -.622E+02 -.101E+03   -.388E+02 0.630E+02 0.101E+03   0.750E+00 -.879E+00 0.172E-01
   -.391E+01 0.245E+02 -.106E+03   0.761E+01 -.237E+02 0.104E+03   -.391E+01 -.893E+00 0.116E+01
   -.138E+03 -.522E+02 0.927E+02   0.138E+03 0.466E+02 -.899E+02   -.828E-02 0.586E+01 -.290E+01
   0.920E+02 0.125E+03 -.680E+02   -.892E+02 -.127E+03 0.663E+02   -.295E+01 0.180E+01 0.179E+01
   -.140E+03 0.874E+02 -.329E+03   0.156E+03 -.703E+02 0.355E+03   -.160E+02 -.172E+02 -.268E+02
   0.563E+02 0.209E+03 -.354E+03   -.483E+02 -.204E+03 0.385E+03   -.804E+01 -.481E+01 -.311E+02
   0.131E+03 -.157E+03 -.255E+03   -.141E+03 0.172E+03 0.264E+03   0.101E+02 -.151E+02 -.927E+01
   -.117E+03 0.154E+02 0.321E+03   0.115E+03 0.119E+02 -.345E+03   0.195E+01 -.274E+02 0.245E+02
   0.202E+03 -.202E+03 0.347E+03   -.211E+03 0.221E+03 -.361E+03   0.931E+01 -.191E+02 0.144E+02
   0.953E+02 -.271E+03 -.310E+03   -.108E+03 0.288E+03 0.322E+03   0.125E+02 -.165E+02 -.115E+02
   -.241E+03 -.537E+02 0.340E+03   0.237E+03 0.804E+02 -.362E+03   0.445E+01 -.268E+02 0.221E+02
   -.121E+03 -.192E+03 -.242E+03   0.971E+02 0.208E+03 0.258E+03   0.238E+02 -.161E+02 -.159E+02
   0.137E+03 -.143E+03 0.184E+03   -.161E+03 0.133E+03 -.192E+03   0.247E+02 0.957E+01 0.883E+01
   0.141E+03 -.222E+03 0.323E+03   -.148E+03 0.241E+03 -.337E+03   0.785E+01 -.185E+02 0.131E+02
   -.328E+02 0.187E+03 -.329E+03   0.408E+02 -.176E+03 0.359E+03   -.796E+01 -.111E+02 -.299E+02
   -.127E+03 0.178E+02 0.322E+03   0.128E+03 0.415E+01 -.347E+03   -.814E+00 -.220E+02 0.255E+02
   0.357E+02 0.153E+03 -.630E+00   -.569E+02 -.139E+03 0.191E+02   0.212E+02 -.142E+02 -.185E+02
   -.138E+03 0.928E+02 0.327E+03   0.125E+03 -.943E+02 -.356E+03   0.131E+02 0.155E+01 0.296E+02
   0.448E+02 0.108E+03 -.314E+03   -.645E+02 -.908E+02 0.340E+03   0.198E+02 -.168E+02 -.263E+02
   0.727E+02 0.169E+03 0.327E+03   -.530E+02 -.175E+03 -.354E+03   -.198E+02 0.587E+01 0.269E+02
   0.168E+03 0.304E+02 -.271E+03   -.168E+03 -.528E+02 0.289E+03   -.118E+00 0.225E+02 -.177E+02
   -.195E+03 0.851E+02 0.340E+03   0.181E+03 -.873E+02 -.370E+03   0.138E+02 0.215E+01 0.300E+02
   -.200E+03 -.412E+03 0.767E+02   0.209E+03 0.432E+03 -.824E+02   -.950E+01 -.203E+02 0.575E+01
   0.817E+02 -.415E+03 0.591E+02   -.686E+02 0.435E+03 -.823E+02   -.131E+02 -.191E+02 0.232E+02
   0.354E+03 0.297E+02 -.926E+02   -.380E+03 -.965E+01 0.953E+02   0.267E+02 -.201E+02 -.272E+01
   -.181E+03 0.285E+03 0.252E+02   0.201E+03 -.317E+03 -.300E+02   -.199E+02 0.324E+02 0.483E+01
   -.137E+03 -.467E+03 0.441E+02   0.139E+03 0.492E+03 -.482E+02   -.244E+01 -.253E+02 0.409E+01
   0.470E+03 -.166E+03 -.816E+02   -.493E+03 0.179E+03 0.884E+02   0.226E+02 -.130E+02 -.684E+01
   -.278E+03 0.287E+03 0.769E+02   0.298E+03 -.318E+03 -.791E+02   -.202E+02 0.307E+02 0.220E+01
   0.385E+03 -.119E+03 -.644E+02   -.409E+03 0.131E+03 0.681E+02   0.242E+02 -.112E+02 -.377E+01
   -.157E+03 0.313E+03 -.533E+02   0.157E+03 -.348E+03 0.472E+02   0.592E+00 0.346E+02 0.614E+01
   0.218E+03 -.374E+03 0.810E+01   -.228E+03 0.393E+03 -.813E+01   0.101E+02 -.188E+02 0.832E-02
   -.456E+03 0.104E+03 -.137E+03   0.480E+03 -.110E+03 0.147E+03   -.245E+02 0.660E+01 -.984E+01
   0.266E+03 -.212E+03 -.161E+02   -.265E+03 0.242E+03 0.293E+02   -.120E+01 -.304E+02 -.133E+02
   0.182E+03 -.496E+03 0.635E+02   -.193E+03 0.516E+03 -.636E+02   0.106E+02 -.193E+02 0.605E-01
   -.323E+03 -.766E+02 -.866E+02   0.356E+03 0.838E+02 0.104E+03   -.331E+02 -.730E+01 -.175E+02
   -.404E+03 0.492E+02 -.197E+03   0.433E+03 -.355E+02 0.207E+03   -.294E+02 -.138E+02 -.979E+01
   0.173E+03 0.399E+03 0.210E+03   -.202E+03 -.417E+03 -.222E+03   0.286E+02 0.182E+02 0.112E+02
   0.208E+03 0.317E+03 0.106E+03   -.241E+03 -.329E+03 -.109E+03   0.324E+02 0.123E+02 0.301E+01
   0.751E+02 0.302E+03 0.984E+02   -.100E+03 -.324E+03 -.104E+03   0.253E+02 0.221E+02 0.531E+01
   -.610E+02 -.808E+02 -.367E+03   0.393E+02 0.834E+02 0.394E+03   0.218E+02 -.261E+01 -.269E+02
   -.115E+02 -.177E+03 -.420E+03   0.223E+02 0.181E+03 0.446E+03   -.108E+02 -.393E+01 -.265E+02
   0.222E+03 0.777E+02 -.343E+03   -.220E+03 -.100E+03 0.371E+03   -.163E+01 0.227E+02 -.278E+02
   0.179E+03 0.287E+03 0.280E+03   -.166E+03 -.307E+03 -.298E+03   -.129E+02 0.194E+02 0.173E+02
   -.166E+03 -.144E+03 0.318E+03   0.187E+03 0.132E+03 -.345E+03   -.205E+02 0.117E+02 0.270E+02
   0.202E+03 0.745E+02 -.327E+03   -.201E+03 -.982E+02 0.356E+03   -.185E+00 0.238E+02 -.288E+02
   0.150E+02 0.144E+03 0.323E+03   0.670E+01 -.154E+03 -.346E+03   -.217E+02 0.994E+01 0.226E+02
   0.423E+02 -.329E+02 -.380E+03   -.390E+02 0.114E+02 0.406E+03   -.326E+01 0.216E+02 -.254E+02
   -.126E+03 -.112E+02 0.285E+03   0.120E+03 0.347E+02 -.306E+03   0.551E+01 -.235E+02 0.214E+02
   -.129E+03 -.133E+03 0.338E+03   0.150E+03 0.118E+03 -.366E+03   -.204E+02 0.144E+02 0.277E+02
   -.131E+03 -.696E+02 -.481E+03   0.140E+03 0.676E+02 0.506E+03   -.919E+01 0.206E+01 -.245E+02
   0.183E+03 0.230E+03 0.275E+03   -.172E+03 -.248E+03 -.294E+03   -.109E+02 0.182E+02 0.188E+02
   0.150E+03 0.585E+02 0.499E+03   -.154E+03 -.675E+02 -.525E+03   0.453E+01 0.897E+01 0.259E+02
   -.275E+03 0.487E+02 -.265E+03   0.281E+03 -.696E+02 0.288E+03   -.573E+01 0.209E+02 -.228E+02
   0.123E+03 0.723E+02 0.486E+03   -.129E+03 -.790E+02 -.512E+03   0.583E+01 0.679E+01 0.256E+02
   0.374E+02 -.123E+03 0.377E+03   -.522E+02 0.109E+03 -.404E+03   0.149E+02 0.144E+02 0.276E+02
   -.983E+02 0.124E+03 -.262E+03   0.118E+03 -.110E+03 0.278E+03   -.202E+02 -.146E+02 -.153E+02
   -.313E+03 -.263E+02 -.318E+03   0.324E+03 0.727E+01 0.341E+03   -.106E+02 0.191E+02 -.229E+02
   0.142E+02 -.549E+02 0.666E+02   -.935E+01 0.461E+02 -.431E+02   -.486E+01 0.881E+01 -.236E+02
   0.510E+02 -.243E+02 0.270E+02   -.453E+02 0.153E+02 -.301E+02   -.573E+01 0.897E+01 0.313E+01
   0.206E+03 0.245E+03 0.459E+02   -.219E+03 -.255E+03 -.197E+02   0.137E+02 0.987E+01 -.263E+02
   -.268E+03 -.622E+02 -.202E+02   0.277E+03 0.692E+02 -.726E+01   -.904E+01 -.697E+01 0.275E+02
   0.189E+03 0.182E+03 0.702E+02   -.198E+03 -.186E+03 -.452E+02   0.918E+01 0.413E+01 -.251E+02
   -.441E+02 0.191E+03 0.809E+02   0.374E+02 -.202E+03 -.562E+02   0.679E+01 0.106E+02 -.247E+02
   -.245E+03 -.428E+02 0.502E+02   0.266E+03 0.443E+02 -.301E+02   -.220E+02 -.156E+01 -.202E+02
   -.241E+03 -.614E+02 -.472E+02   0.248E+03 0.657E+02 0.184E+02   -.727E+01 -.433E+01 0.289E+02
   -.991E+01 -.203E+02 -.125E+01   0.153E+02 0.106E+02 0.195E+01   -.546E+01 0.974E+01 -.731E+00
   0.161E+03 0.604E+02 -.529E+02   -.153E+03 -.612E+02 0.263E+02   -.736E+01 0.778E+00 0.267E+02
   -.204E+03 0.300E+03 -.103E+02   0.218E+03 -.313E+03 0.113E+02   -.146E+02 0.133E+02 -.923E+00
   0.166E+03 0.658E+02 -.477E+02   -.161E+03 -.675E+02 0.224E+02   -.487E+01 0.166E+01 0.253E+02
   0.368E+02 -.992E+02 -.553E+02   -.347E+02 0.100E+03 0.308E+02   -.201E+01 -.108E+01 0.246E+02
   -.133E+03 0.264E+03 -.536E+02   0.140E+03 -.287E+03 0.326E+02   -.616E+01 0.224E+02 0.211E+02
   -.220E+03 0.272E+03 -.166E+02   0.231E+03 -.288E+03 0.161E+02   -.114E+02 0.164E+02 0.506E+00
   -.118E+03 -.131E+03 0.851E+02   0.117E+03 0.125E+03 -.589E+02   0.114E+01 0.566E+01 -.263E+02
   -.721E+02 -.138E+03 -.930E+02   0.726E+02 0.145E+03 0.710E+02   -.490E+00 -.658E+01 0.220E+02
   -.123E+03 -.123E+03 0.551E+02   0.123E+03 0.120E+03 -.267E+02   0.903E+00 0.305E+01 -.285E+02
 -----------------------------------------------------------------------------------------------
   -.300E+01 0.246E+02 0.145E+00   -.398E-12 -.185E-12 -.821E-12   0.321E+01 -.248E+02 -.508E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.18671      9.41672     13.20960        -0.025221     -0.012923     -0.015682
     -1.49684     10.52515     10.46184        -0.015783     -0.038994     -0.003600
      5.38886      6.67057      6.05202         0.040400     -0.038236     -0.015022
      1.78478      5.44560     10.32549         0.011729      0.001524      0.012784
      8.57639      1.54166      6.10531        -0.019272     -0.005123      0.020181
     -1.42740     10.74107      7.29703         0.031297      0.032406      0.015624
      5.38451      6.62770      2.86961         0.005003      0.007206      0.008287
      1.55172      5.48379      7.21752         0.000537     -0.003330     -0.035686
      8.53185      1.39316      2.99687         0.028920     -0.000482      0.053886
     -1.42875      2.69396      1.58410        -0.015103     -0.007100     -0.000879
     -1.38969      5.43163     10.46709         0.021694      0.010555     -0.003898
      3.00725      8.22638      7.14411         0.022272     -0.008575     -0.011034
      5.42797      1.56228      6.23196        -0.010264      0.030195      0.017904
     10.90051      0.19789     11.76537        -0.017329     -0.019050     -0.004839
     10.02754      4.15544      2.78082        -0.015814      0.015752     -0.024361
     -2.91201      8.11908      7.13536         0.000894      0.019359     -0.002176
      4.07458      3.92021      2.78362         0.048167     -0.000116      0.034116
      5.29139      9.40227      1.66388         0.017255      0.001992     -0.019419
     -3.67261     11.91704      1.53738         0.001774     -0.007944     -0.002441
      1.49607     10.81823     10.62710        -0.030881     -0.011686      0.019983
      8.52963      9.29848     11.81656        -0.032953     -0.014000     -0.011114
      1.74597      2.77592     11.72913        -0.030070     -0.004584      0.039310
      8.42586      6.71522      6.22980         0.021649     -0.014641      0.022159
     -1.49615      5.34879      7.28300        -0.005412      0.049382     -0.056162
      8.45464      9.31676      1.63617        -0.055690     -0.007905      0.025597
     -3.75721     12.01388     11.70139        -0.002255     -0.015998     -0.017806
      5.49391      1.21488      3.01181         0.000642     -0.017266      0.003006
      5.44952      9.44754     11.73719        -0.047934      0.057362     -0.018219
      3.17269      8.15828     10.37873         0.013252      0.034122      0.051855
     10.12450      4.11971      6.04216         0.007373     -0.006902      0.020691
     -1.26502      2.65413     11.66823        -0.045686      0.012960     -0.000488
      1.57563     10.89270      7.37160        -0.016652      0.025448     -0.053792
     -3.00566      7.97249     10.38924         0.005576     -0.041807      0.027776
      1.59919      2.55192      1.66273        -0.010242     -0.021395      0.063081
     10.86793      0.12812      1.71419        -0.019009     -0.041386     -0.005511
      8.38230      6.71452      2.95867        -0.027528      0.024097      0.074277
      3.83048      4.11013      6.01643        -0.018264      0.015546     -0.028928
     11.66740      1.26584      2.31975        -0.018355     -0.004560      0.016510
     -2.23539      9.16895     11.04314        -0.014845     -0.008102     -0.000996
      0.26933      5.84601     10.61818         0.003237     -0.003709      0.016159
     -1.91717      6.66457      6.70043        -0.014886      0.016130      0.008302
      1.82622      6.98868      6.81511        -0.013427     -0.011508     -0.002819
      7.10431      1.99778      6.45647        -0.001746      0.000928      0.033350
      4.94048     10.77878     11.25479        -0.011194     -0.025557     -0.003532
      7.02877      9.68139      1.98448         0.023952     -0.013308      0.016179
     -4.80703     10.91267     11.53264        -0.001388      0.022149      0.008115
      8.85847      2.87708      2.57157         0.019905      0.006119     -0.034408
      4.55512      5.32301      6.62461         0.007006      0.006852      0.005432
      5.06293      2.52735      2.36639         0.009018     -0.032246     -0.038847
      2.26083      9.19601     11.02216         0.018841      0.029764      0.066007
      0.16627     10.83222      6.75122         0.027026     -0.000896      0.013696
      9.26068      5.16846      6.68012         0.012540     -0.032555      0.019445
      0.14261      2.57720     11.06293        -0.039734      0.007482     -0.019967
      2.17292      1.16874      2.01291         0.017856      0.004111      0.047482
      6.98562      6.67290      2.32736         0.000120     -0.004947     -0.034492
     11.53323      4.06520      2.05242        -0.055697      0.037308      0.037948
     -2.56308     11.73784     10.75793         0.036814      0.022974      0.031895
     -1.88495      4.01212     11.32733         0.017800     -0.002390     -0.019580
     -2.27822      4.17464      6.54700         0.015699      0.000192      0.010794
      4.49749      7.93988      6.38076         0.028631     -0.008917      0.003056
      4.88906      0.17121      7.06349        -0.015592      0.014636     -0.010463
      4.62087      8.28571     11.01322        -0.045244      0.010711      0.023169
      4.74673      8.02241      2.47869         0.015292     -0.035060     -0.005953
      4.74553      0.03473      2.40432        -0.035070     -0.029572      0.022971
     -4.50343      7.96619      6.63810        -0.016826     -0.015612     -0.014308
      2.40222      4.22937     11.12315         0.001258     -0.032539      0.029533
      2.44091      3.64413      2.30577        -0.004182     -0.008327     -0.054125
      9.33403      0.08617     11.18584        -0.005425     -0.025842     -0.004380
      8.96498      8.14745      2.57492         0.005960      0.011363     -0.004323
      9.09142      0.27544      7.02435        -0.019792     -0.024791      0.018881
      2.31593      4.33913      6.30423        -0.019279      0.007323     -0.008354
     -4.47339      8.13864     10.76992         0.009329      0.021640     -0.004933
      9.37912      0.26036      2.16948         0.043879      0.002015     -0.001229
      0.19497      2.64692      2.22162         0.004076      0.007491      0.007132
     -0.12449     10.72454     11.19742         0.013809      0.020724      0.032174
     -2.45986      6.70170     11.00850         0.016528      0.008650     -0.019127
     -0.02404      5.04622      6.94114        -0.005750     -0.025947     -0.021682
      2.43796      9.83413      6.72378        -0.010414     -0.014260     -0.023891
      4.31171      2.85147      6.70124         0.011770     -0.012151     -0.013605
      6.87328      9.19164     11.29357         0.011148     -0.002363     -0.022871
      4.45766     10.81003      2.23274         0.002601      0.014288      0.008495
      2.62016      1.33302     11.26862        -0.023505      0.033714     -0.031525
      9.26799      5.68984      2.31881         0.010352     -0.013810     -0.067757
      6.80323      6.62487      6.75532         0.011833      0.011570      0.028489
      6.98408      0.96995      2.66919         0.012716      0.010897     -0.021440
     -2.09172      9.51165      6.56632         0.020036      0.020555     -0.024698
      2.74633      6.74838     10.76651         0.014931      0.008612      0.007585
      4.72300      5.36794      2.17317         0.020445      0.003095     -0.025560
     11.76567      1.57793     11.14928         0.035768      0.018912     -0.024720
     -4.46661     10.40128      1.86064         0.019780      0.027177      0.020444
      9.69043      2.70662      6.49362        -0.020316     -0.001725      0.013318
     -1.17176      2.47757     13.17187         0.030655     -0.019516     -0.014111
     -1.33451     10.42442      8.88353         0.012429     -0.015929      0.013099
     -1.75210      5.17084      8.75228        -0.009806     -0.003492     -0.010918
      3.29922      8.32225      8.89660        -0.017039     -0.008167     -0.039610
      5.28598      1.25381      4.50724         0.035256      0.014512     -0.054702
      5.29426      9.23908     13.22402         0.003847      0.014407     -0.035088
     -3.23702     12.02720     13.13224        -0.002876      0.027824     -0.044453
     10.23389      4.22387      4.55874        -0.024882      0.002035     -0.034060
      5.50957      6.42582      4.46064        -0.018075      0.026753     -0.025670
     -2.80115      8.00287      8.90159         0.022422     -0.003711      0.044885
      1.97700      5.19754      8.73267        -0.002544      0.009265     -0.005510
      4.02008      4.01520      4.53042         0.020680     -0.021533     -0.015606
     10.91184      0.15694      0.20574         0.034178     -0.019148      0.015696
      8.57306      8.81590      0.20468        -0.006389      0.002208      0.012885
      8.79825      1.12246      4.57131        -0.010642      0.013192     -0.014328
      1.51740     10.74003      8.86257        -0.006506      0.005933      0.040902
      1.62244      2.73189      0.15456         0.000138     -0.020763     -0.016148
      8.36914      6.63679      4.44846        -0.005206     -0.019021      0.016301
 -----------------------------------------------------------------------------------
    total drift:                                0.209209     -0.267005     -0.363122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.14038146 eV

  energy  without entropy=    -1006.14038146  energy(sigma->0) =    -1006.14038146
 
 d Force = 0.7895859E-03[ 0.571E-03, 0.101E-02]  d Energy = 0.7459262E-03 0.437E-04
 d Force = 0.1107300E+02[ 0.111E+02, 0.111E+02]  d Ewald  = 0.1239300E+02-0.132E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2687: real time      2.2748


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.41057      0.12854      0.07778
      0.12851     -0.43033     -0.05942
      0.07848     -0.06102     -0.34786
  FORCES: max atom, RMS     0.082798    0.040217
  FORCE total and by dimension    0.419881    0.074277
  Stress total and by dimension    0.726127    0.430331


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