 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.17  03:51:10
 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  0.643  0.705  0.599-  95 1.77  60 1.92  78 2.04   4 2.87
   2  0.106  0.442  0.550-  94 1.59  59 1.61  41 1.62  77 1.65
   3  1.000  0.232  0.100-  56 1.57  74 1.57  92 1.60  38 1.76
   4  0.506  0.660  0.438-  78 1.76  42 1.80  60 1.90   1 2.87
   5  0.442  0.330  0.434- 103 1.59  79 1.61  48 1.64  71 1.64
   6  0.336  0.890  0.768-  57 1.59  75 1.61  93 1.63  39 1.64
   7  0.890  0.556  0.222-  83 1.60  69 1.60 109 1.63  55 1.64
   8  0.668  0.116  0.226-  85 1.59  47 1.59 106 1.61  73 1.71
   9  0.987  0.761  0.905-  72 1.59  80 1.62 105 1.62  46 1.63
  10  0.200  0.986  0.896-  57 1.68  46 1.74  98 1.75  82 1.76
  11  0.753  0.738  0.913-  80 1.68  97 1.76  62 1.76  44 1.77
  12  0.000  0.781  0.127-  69 1.70 105 1.71  90 1.72  45 1.82
  13  0.239  0.239  0.106-  74 1.68  54 1.73 108 1.75  67 1.76
  14  0.006  0.227  0.893-  92 1.71  53 1.73  58 1.76  89 1.76
  15  0.892  0.340  0.237-  83 1.70  56 1.71  47 1.73  99 1.81
  16  0.450  0.115  0.206-  85 1.70  64 1.71  96 1.76  49 1.78
  17  0.337  0.439  0.761-  66 1.71  87 1.72  40 1.74 102 1.79
  18  0.664  0.096  0.434- 106 1.71  91 1.75  70 1.76  43 1.78
  19  0.333  0.894  0.557-  93 1.68  86 1.75  61 1.77  51 1.79
  20  0.678  0.564  0.218-  55 1.68  88 1.74 100 1.76  63 1.77
  21  0.556  0.886  0.783-  75 1.67  50 1.76  68 1.78 107 1.78
  22  0.119  0.668  0.767-  72 1.68  39 1.71  76 1.78 101 1.81
  23  0.877  0.544  0.448- 109 1.67  65 1.75  52 1.77  84 1.82
  24  0.112  0.438  0.771-  76 1.49  58 1.51  40 1.52  94 1.58
  25  0.445  0.110  0.433-  96 1.50  61 1.51  43 1.52  79 1.60
  26  0.658  0.546  0.444- 100 1.48  84 1.51  60 1.57  48 1.57
  27  0.100  0.662  0.549- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.450  0.348  0.211-  67 1.51  88 1.51  49 1.51 103 1.60
  29  0.566  0.666  0.795-  62 1.52  50 1.53  87 1.53  95 1.54
  30  0.891  0.330  0.455-  99 1.50  91 1.51  52 1.53  59 1.59
  31  0.224  0.007  0.120-  90 1.50  98 1.51  64 1.53  54 1.53
  32  0.321  0.435  0.540- 102 1.50  42 1.53  77 1.55  71 1.56
  33  0.552  0.877  0.556- 107 1.51  70 1.51  51 1.52  78 1.60
  34  0.246  0.232  0.891-  82 1.51 108 1.53  53 1.53  66 1.54
  35  0.774  0.788  0.129-  45 1.50  97 1.50  63 1.52  81 1.62
  36  0.781  0.985  0.887-  44 1.50  89 1.50  68 1.51 104 1.63
  37  0.789  0.012  0.098-  73 1.49  38 1.51  81 1.56 104 1.57
  38  0.916  0.082  0.095-  37 1.51   3 1.76
  39  0.261  0.752  0.752-   6 1.64  22 1.71
  40  0.229  0.466  0.798-  24 1.52  17 1.74
  41  0.127  0.565  0.512-  27 1.61   2 1.62
  42  0.416  0.558  0.524-  32 1.53   4 1.80
  43  0.562  0.138  0.463-  25 1.52  18 1.78
  44  0.790  0.878  0.877-  36 1.50  11 1.77
  45  0.897  0.830  0.139-  35 1.50  12 1.82
  46  0.055  0.900  0.892-   9 1.63  10 1.74
  47  0.748  0.248  0.246-   8 1.59  15 1.73
  48  0.559  0.428  0.479-  26 1.57   5 1.64
  49  0.470  0.252  0.178-  28 1.51  16 1.78
  50  0.523  0.749  0.821-  29 1.53  21 1.76
  51  0.434  0.849  0.529-  33 1.52  19 1.79
  52  0.859  0.415  0.498-  30 1.53  23 1.77
  53  0.130  0.221  0.888-  34 1.53  14 1.73
  54  0.218  0.112  0.154-  31 1.53  13 1.73
  55  0.780  0.542  0.170-   7 1.64  20 1.68
  56  0.952  0.266  0.188-   3 1.57  15 1.71
  57  0.273  0.934  0.838-   6 1.59  10 1.68
  58  0.022  0.320  0.800-  24 1.51  14 1.76
  59  0.989  0.336  0.516-  30 1.59   2 1.61
  60  0.626  0.639  0.477-  26 1.57   4 1.90   1 1.92
  61  0.354  1.000  0.474-  25 1.51  19 1.77
  62  0.616  0.640  0.879-  29 1.52  11 1.76
  63  0.700  0.704  0.205-  35 1.52  20 1.77
  64  0.327  0.008  0.162-  31 1.53  16 1.71
  65  0.004  0.653  0.490-  27 1.52  23 1.75
  66  0.329  0.330  0.827-  34 1.54  17 1.71
  67  0.341  0.339  0.181-  28 1.51  13 1.76
  68  0.688  0.982  0.831-  36 1.51  21 1.78
  69  0.986  0.686  0.212-   7 1.60  12 1.70
  70  0.642  0.983  0.508-  33 1.51  18 1.76
  71  0.340  0.351  0.476-  32 1.56   5 1.64
  72  0.040  0.705  0.835-   9 1.59  22 1.68
  73  0.730  0.066  0.148-  37 1.49   8 1.71
  74  0.122  0.252  0.114-   3 1.57  13 1.68
  75  0.457  0.922  0.809-   6 1.61  21 1.67
  76  0.085  0.528  0.805-  24 1.49  22 1.78
  77  0.209  0.423  0.505-  32 1.55   2 1.65
  78  0.565  0.771  0.520-  33 1.60   4 1.76   1 2.04
  79  0.422  0.209  0.472-  25 1.60   5 1.61
  80  0.856  0.709  0.882-   9 1.62  11 1.68
  81  0.754  0.896  0.148-  37 1.56  35 1.62
  82  0.241  0.124  0.853-  34 1.51  10 1.76
  83  0.928  0.467  0.184-   7 1.60  15 1.70
  84  0.763  0.566  0.493-  26 1.51  23 1.82
  85  0.557  0.091  0.174-   8 1.59  16 1.70
  86  0.204  0.774  0.529-  27 1.51  19 1.75
  87  0.470  0.557  0.755-  29 1.53  17 1.72
  88  0.544  0.465  0.183-  28 1.51  20 1.74
  89  0.891  0.091  0.869-  36 1.50  14 1.76
  90  0.121  0.903  0.157-  31 1.50  12 1.72
  91  0.795  0.208  0.466-  30 1.51  18 1.75
  92  0.980  0.269  0.999-   3 1.60  14 1.71
  93  0.354  0.950  0.665-   6 1.63  19 1.68
  94  0.113  0.438  0.660-  24 1.58   2 1.59
  95  0.663  0.722  0.722-  29 1.54   1 1.77
  96  0.436  0.114  0.329-  25 1.50  16 1.76
  97  0.729  0.744  0.034-  35 1.50  11 1.76
  98  0.236  0.008  0.014-  31 1.51  10 1.75
  99  0.939  0.361  0.357-  30 1.50  15 1.81
 100  0.660  0.546  0.341-  26 1.48  20 1.76
 101  0.064  0.638  0.650-  27 1.50  22 1.81
 102  0.311  0.399  0.640-  32 1.50  17 1.79
 103  0.444  0.342  0.323-   5 1.59  28 1.60
 104  0.742  0.986  0.996-  37 1.57  36 1.63
 105  0.001  0.740  0.014-   9 1.62  12 1.71
 106  0.649  0.045  0.322-   8 1.61  18 1.71
 107  0.573  0.881  0.660-  33 1.51  21 1.78
 108  0.291  0.259  0.991-  34 1.53  13 1.75
 109  0.857  0.528  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    23.3451934018
 B/A-ratio  =     0.5741897141
 C/A-ratio  =     1.2014559712
 COS(alpha) =     0.0022589465
 COS(beta)  =     0.4412551736
 COS(gamma) =     0.8599235781
  
  Lattice vectors:
  
 A1 = ( -20.3386001592,  11.4582007350,  -0.2214372342)
 A2 = (  -6.6845701631,  11.6187604387,  -0.0585017182)
 A3 = ( -20.7843326017, -11.9579247885, -14.5506807746)


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 :    2280.9646

  direct lattice vectors                    reciprocal lattice vectors
    13.654029996  0.160559704  0.162935516     0.072756687  0.041854392 -0.000872182
    -6.684570163 11.618760439 -0.058501718    -0.001004130  0.085489513 -0.000096697
     0.160842773  0.018044942 14.283311461    -0.000834078 -0.000127301  0.070021329

  length of vectors
    13.655946051 13.404569924 14.284228446     0.083940969  0.085495464  0.070026412

  position of ions in fractional coordinates (direct lattice)
     0.642623601  0.704981079  0.599218031
     0.106293530  0.441954635  0.549707012
     0.999602546  0.231795158  0.099990945
     0.505813589  0.660299531  0.437541316
     0.441848720  0.330488380  0.433861968
     0.336339659  0.890444987  0.768108537
     0.890497816  0.555567275  0.222145664
     0.668468211  0.116342005  0.226498277
     0.987483851  0.761356114  0.904662834
     0.200062160  0.985922827  0.896264721
     0.753374265  0.737761091  0.913067561
     0.000219637  0.780724773  0.127025062
     0.238535132  0.239460434  0.106302767
     0.005662077  0.226600751  0.892635678
     0.891968391  0.340314932  0.237406302
     0.449756960  0.114603463  0.205861283
     0.336900517  0.439255967  0.760630376
     0.664084424  0.096443926  0.433873697
     0.332981145  0.893511402  0.556961408
     0.678256278  0.563859631  0.218163085
     0.555754261  0.885939568  0.783092347
     0.118530659  0.667533905  0.767286725
     0.876532004  0.544277585  0.448332473
     0.111616518  0.438368437  0.770983844
     0.444724993  0.110132749  0.432934422
     0.658309314  0.546201632  0.444484801
     0.099653911  0.662107159  0.548787925
     0.449840659  0.348378882  0.211362257
     0.566393862  0.666146725  0.794898722
     0.890533728  0.329621519  0.454507823
     0.224298083  0.006625523  0.119685991
     0.321188286  0.435310008  0.539564844
     0.551613115  0.877136117  0.556463220
     0.246463658  0.231827185  0.891033739
     0.774383131  0.788184620  0.129363635
     0.780677782  0.984558261  0.887356368
     0.789263019  0.012308311  0.097579493
     0.915759575  0.081726037  0.094935418
     0.260741512  0.752488448  0.752244358
     0.229423636  0.465513765  0.797663957
     0.127289454  0.564573569  0.512465167
     0.415766369  0.557897589  0.524014366
     0.561588578  0.138032237  0.463394380
     0.790105077  0.878183472  0.876567557
     0.897327118  0.829880941  0.139195804
     0.054692334  0.900283415  0.892066721
     0.748405751  0.248427369  0.246030613
     0.558676901  0.428407841  0.479362370
     0.469822359  0.252441569  0.177800047
     0.523393767  0.748653429  0.821443179
     0.434256221  0.849195376  0.529291890
     0.858863555  0.415250468  0.497523503
     0.129672831  0.221040413  0.887979703
     0.218453139  0.112428059  0.153830284
     0.779592215  0.542389410  0.169759416
     0.951591131  0.265851232  0.187669582
     0.273477692  0.933837145  0.838135857
     0.021833790  0.319525290  0.800072445
     0.989059408  0.336334404  0.516424351
     0.626233104  0.638697817  0.477270513
     0.353614704  0.999783416  0.474449049
     0.615814117  0.639567550  0.879394305
     0.700399501  0.704424406  0.204705156
     0.327153309  0.008406747  0.161609032
     0.004312534  0.652608711  0.489756474
     0.329086503  0.330391334  0.827179035
     0.340907686  0.339475266  0.181215758
     0.687587904  0.982465581  0.831111769
     0.986223527  0.686377200  0.211874928
     0.642177521  0.983305791  0.508496387
     0.340421994  0.351292505  0.476087494
     0.039913322  0.705338222  0.835121164
     0.730217126  0.066001364  0.148399016
     0.122030386  0.252091999  0.113552378
     0.456971339  0.921677738  0.809456321
     0.084761552  0.528134966  0.804847077
     0.208946428  0.423256216  0.505110289
     0.565083881  0.770863714  0.520279858
     0.422416948  0.209367751  0.472097905
     0.856078297  0.709100900  0.882004576
     0.753524358  0.895938917  0.147559771
     0.240727576  0.123642798  0.853185175
     0.928435884  0.466937309  0.183753235
     0.763077625  0.566448996  0.493149156
     0.557321385  0.091228836  0.174495647
     0.204226873  0.774484340  0.529159961
     0.469554415  0.556540946  0.755381164
     0.544139558  0.464510816  0.183429265
     0.890539429  0.091045173  0.868613728
     0.121138447  0.903117010  0.156915447
     0.795321943  0.208312006  0.466154775
     0.979804415  0.269151798  0.999137804
     0.354153881  0.949754759  0.665240463
     0.113458510  0.437953033  0.660487747
     0.663128353  0.721878612  0.721749054
     0.436065472  0.113741887  0.328625082
     0.729215478  0.743831079  0.033871044
     0.235985636  0.008335274  0.014082704
     0.939047119  0.361154314  0.356931588
     0.659806903  0.545930234  0.340544418
     0.064240012  0.637565720  0.650245940
     0.311111559  0.398831145  0.639894648
     0.443739655  0.342159465  0.323056755
     0.741866025  0.986187252  0.996167238
     0.001336193  0.739550532  0.013519856
     0.648633972  0.045286959  0.321894271
     0.573154125  0.881310590  0.659736134
     0.290680709  0.258962373  0.990750528
     0.856717014  0.528360883  0.332967882

  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)
     0.072756687  0.041854392 -0.000872182     1.000000000 -0.000000000  0.000000000
    -0.001004130  0.085489513 -0.000096697     0.000000000  1.000000000 -0.000000000
    -0.000834078 -0.000127301  0.070021329     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083940969  0.085495464  0.070026412

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 604800
   max r-space proj   IRMAX =   2758   max aug-charges    IRDMAX=   9975
   dimension x,y,z NGX =    84 NGY =   80 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  160 NGZF=  180
   support grid    NGXF=   168 NGYF=  160 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.23,  9.92, 10.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.45, 19.84, 20.95 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.  27.27 26.77 28.53*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=  -0.426E-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.               =      20.93       141.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.140390  2.155025 17.694235  1.300490
  Thomas-Fermi vector in A             =   2.277092
 
 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 :     2280.96
      direct lattice vectors                 reciprocal lattice vectors
    13.654029996  0.160559704  0.162935516     0.072756687  0.041854392 -0.000872182
    -6.684570163 11.618760439 -0.058501718    -0.001004130  0.085489513 -0.000096697
     0.160842773  0.018044942 14.283311461    -0.000834078 -0.000127301  0.070021329

  length of vectors
    13.655946051 13.404569924 14.284228446     0.083940969  0.085495464  0.070026412


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2281.00
      direct lattice vectors                 reciprocal lattice vectors
    13.655397543  0.159346588  0.162090715     0.072753054  0.041848449 -0.000865491
    -6.686421334 11.623047704 -0.058990998    -0.000996205  0.085462409 -0.000089854
     0.160141213  0.016877942 14.277529423    -0.000830071 -0.000121991  0.070049583

  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) 
   0.64262360  0.70498108  0.59921803
   0.10629353  0.44195464  0.54970701
   0.99960255  0.23179516  0.09999094
   0.50581359  0.66029953  0.43754132
   0.44184872  0.33048838  0.43386197
   0.33633966  0.89044499  0.76810854
   0.89049782  0.55556727  0.22214566
   0.66846821  0.11634200  0.22649828
   0.98748385  0.76135611  0.90466283
   0.20006216  0.98592283  0.89626472
   0.75337427  0.73776109  0.91306756
   0.00021964  0.78072477  0.12702506
   0.23853513  0.23946043  0.10630277
   0.00566208  0.22660075  0.89263568
   0.89196839  0.34031493  0.23740630
   0.44975696  0.11460346  0.20586128
   0.33690052  0.43925597  0.76063038
   0.66408442  0.09644393  0.43387370
   0.33298115  0.89351140  0.55696141
   0.67825628  0.56385963  0.21816308
   0.55575426  0.88593957  0.78309235
   0.11853066  0.66753391  0.76728672
   0.87653200  0.54427758  0.44833247
   0.11161652  0.43836844  0.77098384
   0.44472499  0.11013275  0.43293442
   0.65830931  0.54620163  0.44448480
   0.09965391  0.66210716  0.54878792
   0.44984066  0.34837888  0.21136226
   0.56639386  0.66614673  0.79489872
   0.89053373  0.32962152  0.45450782
   0.22429808  0.00662552  0.11968599
   0.32118829  0.43531001  0.53956484
   0.55161311  0.87713612  0.55646322
   0.24646366  0.23182718  0.89103374
   0.77438313  0.78818462  0.12936363
   0.78067778  0.98455826  0.88735637
   0.78926302  0.01230831  0.09757949
   0.91575957  0.08172604  0.09493542
   0.26074151  0.75248845  0.75224436
   0.22942364  0.46551376  0.79766396
   0.12728945  0.56457357  0.51246517
   0.41576637  0.55789759  0.52401437
   0.56158858  0.13803224  0.46339438
   0.79010508  0.87818347  0.87656756
   0.89732712  0.82988094  0.13919580
   0.05469233  0.90028342  0.89206672
   0.74840575  0.24842737  0.24603061
   0.55867690  0.42840784  0.47936237
   0.46982236  0.25244157  0.17780005
   0.52339377  0.74865343  0.82144318
   0.43425622  0.84919538  0.52929189
   0.85886356  0.41525047  0.49752350
   0.12967283  0.22104041  0.88797970
   0.21845314  0.11242806  0.15383028
   0.77959222  0.54238941  0.16975942
   0.95159113  0.26585123  0.18766958
   0.27347769  0.93383715  0.83813586
   0.02183379  0.31952529  0.80007245
   0.98905941  0.33633440  0.51642435
   0.62623310  0.63869782  0.47727051
   0.35361470  0.99978342  0.47444905
   0.61581412  0.63956755  0.87939431
   0.70039950  0.70442441  0.20470516
   0.32715331  0.00840675  0.16160903
   0.00431253  0.65260871  0.48975647
   0.32908650  0.33039133  0.82717904
   0.34090769  0.33947527  0.18121576
   0.68758790  0.98246558  0.83111177
   0.98622353  0.68637720  0.21187493
   0.64217752  0.98330579  0.50849639
   0.34042199  0.35129250  0.47608749
   0.03991332  0.70533822  0.83512116
   0.73021713  0.06600136  0.14839902
   0.12203039  0.25209200  0.11355238
   0.45697134  0.92167774  0.80945632
   0.08476155  0.52813497  0.80484708
   0.20894643  0.42325622  0.50511029
   0.56508388  0.77086371  0.52027986
   0.42241695  0.20936775  0.47209791
   0.85607830  0.70910090  0.88200458
   0.75352436  0.89593892  0.14755977
   0.24072758  0.12364280  0.85318518
   0.92843588  0.46693731  0.18375323
   0.76307762  0.56644900  0.49314916
   0.55732139  0.09122884  0.17449565
   0.20422687  0.77448434  0.52915996
   0.46955441  0.55654095  0.75538116
   0.54413956  0.46451082  0.18342927
   0.89053943  0.09104517  0.86861373
   0.12113845  0.90311701  0.15691545
   0.79532194  0.20831201  0.46615478
   0.97980442  0.26915180  0.99913780
   0.35415388  0.94975476  0.66524046
   0.11345851  0.43795303  0.66048775
   0.66312835  0.72187861  0.72174905
   0.43606547  0.11374189  0.32862508
   0.72921548  0.74383108  0.03387104
   0.23598564  0.00833527  0.01408270
   0.93904712  0.36115431  0.35693159
   0.65980690  0.54593023  0.34054442
   0.06424001  0.63756572  0.65024594
   0.31111156  0.39883114  0.63989465
   0.44373966  0.34215946  0.32305675
   0.74186602  0.98618725  0.99616724
   0.00133619  0.73955053  0.01351986
   0.64863397  0.04528696  0.32189427
   0.57315412  0.88131059  0.65973613
   0.29068071  0.25896237  0.99075053
   0.85671701  0.52836088  0.33296788
 
 position of ions in cartesian coordinates  (Angst):
   4.15828633  8.30499858  8.62228137
  -1.41452532  5.16195092  7.84310035
  12.11523498  2.85547263  1.57751215
   2.56295074  7.76097075  6.29332523
   3.89362648  3.91863743  6.24964433
  -1.23630550 10.41373006 10.97384259
   8.48088599  6.60198974  3.28556778
   8.38601932  1.46316609  3.33725645
   8.53930423  9.02088900 13.03793657
  -3.71465788 11.50349611 12.77654722
   5.50183936  8.70930718 13.12121950
  -5.19537952  9.07338153  1.76870057
   1.67337380  2.82245078  1.54321252
  -1.29384445  2.64983650 12.73745943
   9.94228922  4.10153583  3.51637248
   5.40803144  1.40747778  3.00695770
   1.78615433  5.17142803 10.89351640
   8.49252790  1.23501330  6.29971395
  -1.33662190 10.44500862  7.95723577
   5.52686226  6.66418734  3.19361657
   1.79211489 10.39688220 11.22387502
  -2.72034353  7.78879342 10.93965625
   8.40204361  6.47265672  6.51464938
  -1.28228211  5.12513132 11.00474337
   5.40573268  1.35882321  6.24975573
   5.40894416  6.45990456  6.42402308
  -2.97695570  7.71876771  7.81601161
   3.84737087  4.12377107  3.07186720
   3.40850797  7.84508315 11.40710098
  10.02910036  3.98097886  6.61769294
   3.03753461  0.11515332  1.74567081
   1.56243931  5.11906901  7.73363931
   1.75796719 10.28984260  7.98670089
   1.95887344  2.74919531 12.75350782
   5.32558231  9.28439737  1.92780545
   4.22077394 11.58070426 12.74398916
  10.71004013  0.27149197  1.52163721
  11.97277495  1.09830243  1.50042079
  -1.34889634  8.79842179 10.74300264
   0.14909627  5.45992290 11.40343065
  -1.95349129  6.58933001  7.30741104
   2.03186481  6.55828958  7.51976553
   6.81979476  1.70229391  6.70223386
   5.05882895 10.34608004 12.59764837
   6.72712264  9.78877421  2.08583402
  -5.12775441 10.48505601 12.69791001
   8.59769665  3.01102150  3.62154032
   4.84157086  5.07591913  6.91284775
   4.75610306  3.01170104  2.60135593
   2.27413102  8.79728368 11.77441069
   0.33797417  9.94587274  7.58111729
   9.03120092  4.97157237  7.22192967
   0.43582169  2.60505938 12.69148774
   2.25597495  1.34412532  2.22622240
   7.04624000  6.43012702  2.52001916
  11.24613792  3.24503545  2.82003834
  -2.37341921 10.90906369 11.96128365
  -1.70908413  3.73043069 11.41254865
  11.33945903  4.07591080  7.51772661
   4.35795073  7.53003705  6.88167408
  -1.77854492 11.68158168  6.77583088
   4.27455448  7.54572570 12.62358495
   4.88742677  8.30068825  2.99677742
   4.43675925  0.15311985  2.36112523
  -4.22475146  7.59203432  6.95786819
   2.41787870  3.90650219 11.84914721
   2.41466479  4.00228786  2.62404720
   2.95466408 11.54042850 11.92558482
   8.91186762  8.13702328  3.14681218
   2.27712254 11.53707805  7.31012073
   2.37646795  4.14483248  6.83502158
  -4.03558194  8.21663401 11.89353550
   9.55308470  0.88677533  2.23474648
  -0.00065602  2.95063875  1.62703925
   0.20867606 10.79673061 11.58225387
  -2.24356463  6.16440635 11.47879535
   0.10491826  4.96037564  7.22393116
   2.64646294  9.05659894  7.47829465
   4.44409379  2.50893586  6.79969977
   7.09074808  8.39224089 12.69594800
   4.32341155 10.53334800  2.17800408
   2.59763126  1.49062287 12.21829935
   9.58517158  5.57761794  2.74856323
   6.71193620  6.71285355  7.13499720
   7.02792372  1.15259811  2.57784608
  -2.30346350  9.04088728  7.54612369
   2.81257066  6.55533826 10.83329292
   4.35414597  5.48771674  2.68146230
  11.69056447  1.21649088 12.54645461
  -4.35768231 10.51538167  2.20817605
   9.54185108  2.55643568  6.77563343
  11.73981889  3.30255675 14.41489555
  -1.40607549 11.10384009  9.50397868
  -1.27212720  5.11860670  9.42681762
   4.34501431  8.50683027 10.37478256
   5.24659238  1.39748430  4.75825086
   4.98998688  8.76008894  0.55909038
   3.16870233  0.13498945  0.23911046
  10.46502605  4.35337939  5.23004102
   5.41448840  6.45511611  4.93967011
  -3.28013038  7.42977137  9.26083357
   1.68483422  4.69542237  9.16717337
   3.82360696  4.05254510  4.66660428
   3.69744938 11.59536299 14.29174960
  -4.92315843  8.59311897  0.15006105
   8.60551822  0.63613137  4.70075227
   2.04079493 10.34366698  9.46504567
   2.39726602  3.07337142 14.18341084
   8.21932989  6.28246114  4.86456357
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   76127

 maximum and minimum number of plane-waves per node :      1908     1899

 maximum number of plane-waves:     76127
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      44967.55 KBytes
  max/ min on nodes  :       1717.69        999.12


 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    55799. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7151. kBytes
   fftplans  :       1624. kBytes
   grid      :       6607. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.8895: real time      2.9033
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =160   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          405
 Maximum index for augmentation-charges          348 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0038: real time      0.0039


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




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


    POTLOK:  cpu time      0.5485: real time      0.5511
    SETDIJ:  cpu time      2.0078: real time      2.0131
    TRIAL :  cpu time      3.3239: real time      3.3365
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.8889: real time      5.9097

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1001643E+04  (-0.2551723E-02)
 number of electron     771.0000062 magnetization      -0.2245328
 augmentation part      164.0043106 magnetization      -0.3010978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.48628146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91643768
  PAW double counting   =     84596.74235088   -92032.32818263
  entropy T*S    EENTRO =        -0.02689139
  eigenvalues    EBANDS =    -21700.72347086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64333124 eV

  energy without entropy =    -1001.61643985  energy(sigma->0) =    -1001.62988555


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




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


    TRIAL :  cpu time      3.0866: real time      3.0950
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0886: real time      3.0970

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.1784739E-03  (-0.1784733E-03)
 number of electron     771.0000062 magnetization      -0.2245328
 augmentation part      164.0043106 magnetization      -0.3010978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.48628146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91643768
  PAW double counting   =     84596.74235088   -92032.32818263
  entropy T*S    EENTRO =        -0.02689141
  eigenvalues    EBANDS =    -21700.72364931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64350972 eV

  energy without entropy =    -1001.61661831  energy(sigma->0) =    -1001.63006401


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




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


    TRIAL :  cpu time      3.7418: real time      3.7520
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.7440: real time      3.7542

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.3027024E-04  (-0.3026940E-04)
 number of electron     771.0000062 magnetization      -0.2245328
 augmentation part      164.0043106 magnetization      -0.3010978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.48628146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91643768
  PAW double counting   =     84596.74235088   -92032.32818263
  entropy T*S    EENTRO =        -0.02689141
  eigenvalues    EBANDS =    -21700.72367958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64353999 eV

  energy without entropy =    -1001.61664857  energy(sigma->0) =    -1001.63009428


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




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


    TRIAL :  cpu time      3.2880: real time      3.2957
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2895: real time      3.2977

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.7276612E-05  (-0.7277594E-05)
 number of electron     771.0000062 magnetization      -0.2245328
 augmentation part      164.0043106 magnetization      -0.3010978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.48628146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91643768
  PAW double counting   =     84596.74235088   -92032.32818263
  entropy T*S    EENTRO =        -0.02689141
  eigenvalues    EBANDS =    -21700.72368685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64354726 eV

  energy without entropy =    -1001.61665585  energy(sigma->0) =    -1001.63010156


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




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


    TRIAL :  cpu time      2.5982: real time      2.6043
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1613: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      2.7610: real time      2.7678

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.1876339E-05  (-0.1877097E-05)
 number of electron     771.0000062 magnetization      -0.2429506
 augmentation part      164.0072678 magnetization      -0.3077008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.48628146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91643768
  PAW double counting   =     84596.74235088   -92032.32818263
  entropy T*S    EENTRO =        -0.02689141
  eigenvalues    EBANDS =    -21700.72368873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64354914 eV

  energy without entropy =    -1001.61665773  energy(sigma->0) =    -1001.63010343


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




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


    POTLOK:  cpu time      0.4711: real time      0.4722
    SETDIJ:  cpu time      2.0134: real time      2.0181
    TRIAL :  cpu time      1.9812: real time      1.9875
    CORREC:  cpu time      3.4713: real time      3.4810
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      8.0945: real time      8.1171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7883587E-03  (-0.6740687E-03)
 number of electron     771.0000062 magnetization      -0.2320151
 augmentation part      164.0123289 magnetization      -0.3039665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64354.90227811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89466072
  PAW double counting   =     84594.95106868   -92030.52760208
  entropy T*S    EENTRO =        -0.02700824
  eigenvalues    EBANDS =    -21702.29442512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64276078 eV

  energy without entropy =    -1001.61575254  energy(sigma->0) =    -1001.62925666


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




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


    POTLOK:  cpu time      0.5143: real time      0.5158
    SETDIJ:  cpu time      2.1043: real time      2.1098
    TRIAL :  cpu time      1.9961: real time      2.0016
    CORREC:  cpu time      3.5556: real time      3.5650
    CHARGE:  cpu time      0.1512: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      8.3224: real time      8.3452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6750594E-03  (-0.1336395E-03)
 number of electron     771.0000062 magnetization      -0.2261148
 augmentation part      164.0107478 magnetization      -0.3018256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.46316648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93520669
  PAW double counting   =     84597.08634742   -92033.13224247
  entropy T*S    EENTRO =        -0.02706898
  eigenvalues    EBANDS =    -21700.30527929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64343584 eV

  energy without entropy =    -1001.61636686  energy(sigma->0) =    -1001.62990135


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




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


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      2.1150: real time      2.1205
    TRIAL :  cpu time      2.0235: real time      2.0292
    CORREC:  cpu time      3.4690: real time      3.4785
    CHARGE:  cpu time      0.1556: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      8.2056: real time      8.2281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477656E-03  (-0.4066192E-05)
 number of electron     771.0000062 magnetization      -0.2257668
 augmentation part      164.0103262 magnetization      -0.3016695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.56868673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92815148
  PAW double counting   =     84597.54997541   -92033.42382462
  entropy T*S    EENTRO =        -0.02707251
  eigenvalues    EBANDS =    -21700.36483670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64358361 eV

  energy without entropy =    -1001.61651109  energy(sigma->0) =    -1001.63004735


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




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


    POTLOK:  cpu time      0.4777: real time      0.4789
    SETDIJ:  cpu time      2.1053: real time      2.1107
    TRIAL :  cpu time      2.0466: real time      2.0525
    CORREC:  cpu time      3.5482: real time      3.5580
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      8.3301: real time      8.3531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4055648E-05  (-0.6474247E-06)
 number of electron     771.0000062 magnetization      -0.2255629
 augmentation part      164.0102175 magnetization      -0.3015798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.52656529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92582067
  PAW double counting   =     84597.53559515   -92033.36951908
  entropy T*S    EENTRO =        -0.02707458
  eigenvalues    EBANDS =    -21700.44455313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64358766 eV

  energy without entropy =    -1001.61651308  energy(sigma->0) =    -1001.63005037


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




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


    POTLOK:  cpu time      0.4347: real time      0.4360
    SETDIJ:  cpu time      2.1152: real time      2.1207
    TRIAL :  cpu time      1.9811: real time      1.9866
    CORREC:  cpu time      3.5788: real time      3.5884
    CHARGE:  cpu time      0.1857: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time      8.2967: real time      8.3192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5656329E-06  (-0.3130334E-06)
 number of electron     771.0000062 magnetization      -0.2254208
 augmentation part      164.0101553 magnetization      -0.3015182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.52709337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92543050
  PAW double counting   =     84597.55199908   -92033.37674832
  entropy T*S    EENTRO =        -0.02707602
  eigenvalues    EBANDS =    -21700.45280808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64358823 eV

  energy without entropy =    -1001.61651221  energy(sigma->0) =    -1001.63005022


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




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


    POTLOK:  cpu time      0.4456: real time      0.4470
    SETDIJ:  cpu time      2.1091: real time      2.1146
    TRIAL :  cpu time      1.9756: real time      1.9813
    CORREC:  cpu time      3.4613: real time      3.4705
    CHARGE:  cpu time      0.1522: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.1446: real time      8.1676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2246816E-06  (-0.1760973E-06)
 number of electron     771.0000062 magnetization      -0.2253221
 augmentation part      164.0101128 magnetization      -0.3014755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.53011338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92525471
  PAW double counting   =     84597.56650954   -92033.38634831
  entropy T*S    EENTRO =        -0.02707702
  eigenvalues    EBANDS =    -21700.45452152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64358845 eV

  energy without entropy =    -1001.61651143  energy(sigma->0) =    -1001.63004994


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




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


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      2.1100: real time      2.1155
    TRIAL :  cpu time      1.9421: real time      1.9477
    CORREC:  cpu time      3.4580: real time      3.4677
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      8.1209: real time      8.1434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9723590E-07  (-0.1096430E-06)
 number of electron     771.0000062 magnetization      -0.2252512
 augmentation part      164.0100815 magnetization      -0.3014448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.53269411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92514594
  PAW double counting   =     84597.57751934   -92033.39417304
  entropy T*S    EENTRO =        -0.02707773
  eigenvalues    EBANDS =    -21700.45501620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64358855 eV

  energy without entropy =    -1001.61651081  energy(sigma->0) =    -1001.63004968


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




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


    POTLOK:  cpu time      0.4946: real time      0.4958
    SETDIJ:  cpu time      2.1129: real time      2.1186
    TRIAL :  cpu time      1.9041: real time      1.9094
    CORREC:  cpu time      3.4830: real time      3.4925
    EDDIAG:  cpu time      0.5164: real time      0.5180
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      8.6625: real time      8.6866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227331E-07  (-0.7315426E-07)
 number of electron     771.0000062 magnetization      -0.2251987
 augmentation part      164.0100575 magnetization      -0.3014221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.53947633
  Ewald energy   TEWEN  =     -5296.55361139
  -Hartree energ DENC   =    -64356.53466780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92506822
  PAW double counting   =     84597.58590342   -92033.40029492
  entropy T*S    EENTRO =        -0.02707827
  eigenvalues    EBANDS =    -21700.45522632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64358859 eV

  energy without entropy =    -1001.61651032  energy(sigma->0) =    -1001.63004946


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


  average scaling for gradient   0.5746


 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 -89.9163       2 -54.7147       3 -51.9041       4 -53.6887       5 -55.0435
       6 -50.7895       7 -50.7689       8 -52.0920       9 -50.8770      10-104.0450
      11-105.1696      12-104.1880      13-104.8940      14-105.4604      15-104.0403
      16-105.1895      17-106.1732      18-105.7994      19-105.4405      20-105.4104
      21-105.2690      22-104.4862      23-105.6412      24 -85.3147      25 -85.5188
      26 -86.2307      27 -85.3384      28 -85.3712      29 -84.7726      30 -85.2812
      31 -83.9297      32 -86.7342      33 -85.5485      34 -84.4085      35 -85.3626
      36 -85.5341      37 -86.3362      38-126.0821      39-123.0292      40-125.5325
      41-126.5522      42-126.8397      43-125.5976      44-125.3885      45-125.1423
      46-123.3070      47-123.4958      48-127.1929      49-125.3633      50-124.9775
      51-125.6206      52-125.3760      53-124.8192      54-124.3784      55-123.2643
      56-123.4554      57-122.7909      58-125.3579      59-126.4854      60-127.1260
      61-125.4538      62-124.9366      63-125.4237      64-124.3670      65-125.4132
      66-124.9447      67-125.1873      68-125.4310      69-122.7457      70-125.5625
      71-127.4248      72-123.0311      73-126.3120      74-123.6855      75-123.0608
      76-125.0200      77-127.2836      78-126.8303      79-126.7411      80-123.1385
      81-127.1052      82-124.3238      83-122.6931      84-126.1359      85-123.6694
      86-125.4640      87-125.4959      88-125.3708      89-125.5622      90-124.1585
      91-125.5325      92-123.7209      93-123.1435      94-126.6747      95-125.2412
      96-125.4846      97-125.3743      98-124.2427      99-124.9888     100-126.0631
     101-125.1308     102-126.4156     103-126.8297     104-127.0831     105-123.2445
     106-123.9271     107-125.5564     108-124.6602     109-123.3954
 
 
 
 E-fermi :  -1.3471     XC(G=0):  -6.7124     alpha+bet : -6.1654

 Fermi energy:        -1.3470728220

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9962      1.00000
      2    -140.6636      1.00000
      3    -139.6440      1.00000
      4    -138.0272      1.00000
      5    -137.8310      1.00000
      6    -136.8088      1.00000
      7    -136.7235      1.00000
      8    -136.6937      1.00000
      9    -116.9371      1.00000
     10    -106.9963      1.00000
     11    -106.6235      1.00000
     12    -106.4649      1.00000
     13    -106.2835      1.00000
     14    -106.2653      1.00000
     15    -106.2324      1.00000
     16    -106.0921      1.00000
     17    -106.0121      1.00000
     18    -105.9910      1.00000
     19    -105.7161      1.00000
     20    -105.3093      1.00000
     21    -105.0132      1.00000
     22    -104.8686      1.00000
     23    -104.8637      1.00000
     24     -95.2349      1.00000
     25     -95.2223      1.00000
     26     -95.1945      1.00000
     27     -94.9067      1.00000
     28     -94.8800      1.00000
     29     -94.8662      1.00000
     30     -93.9063      1.00000
     31     -93.8775      1.00000
     32     -93.7678      1.00000
     33     -92.3172      1.00000
     34     -92.2082      1.00000
     35     -92.1919      1.00000
     36     -92.1288      1.00000
     37     -92.0104      1.00000
     38     -91.9926      1.00000
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     40     -91.0171      1.00000
     41     -91.0112      1.00000
     42     -90.9458      1.00000
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     44     -90.9330      1.00000
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     46     -90.9118      1.00000
     47     -90.8804      1.00000
     48     -72.8790      1.00000
     49     -72.8329      1.00000
     50     -72.7693      1.00000
     51     -66.7626      1.00000
     52     -66.7195      1.00000
     53     -66.6949      1.00000
     54     -66.3744      1.00000
     55     -66.3658      1.00000
     56     -66.3165      1.00000
     57     -66.2203      1.00000
     58     -66.2085      1.00000
     59     -66.1493      1.00000
     60     -66.0359      1.00000
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     87     -64.6320      1.00000
     88     -64.6298      1.00000
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     96     -25.0349      1.00000
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    113     -23.1110      1.00000
    114     -23.0504      1.00000
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    386      -1.3387      0.38740
    387       2.8808      0.00000
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    411       6.0092      0.00000
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    476       8.3031      0.00000
    477       8.3352      0.00000
    478       8.3770      0.00000
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    480       8.4379      0.00000
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    500       9.0540      0.00000
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    506       9.2723      0.00000
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    509       9.3478      0.00000
    510       9.3674      0.00000
    511       9.4721      0.00000
    512       9.4883      0.00000
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    515       9.6015      0.00000
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    517       9.6505      0.00000
    518       9.7211      0.00000
    519       9.7463      0.00000
    520       9.7492      0.00000
 Fermi energy:        -1.3470728220

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9962      1.00000
      2    -140.6636      1.00000
      3    -139.6451      1.00000
      4    -138.0272      1.00000
      5    -137.8310      1.00000
      6    -136.8108      1.00000
      7    -136.7236      1.00000
      8    -136.6938      1.00000
      9    -117.6765      1.00000
     10    -106.9963      1.00000
     11    -106.6235      1.00000
     12    -106.4649      1.00000
     13    -106.2835      1.00000
     14    -106.2653      1.00000
     15    -106.2324      1.00000
     16    -106.0920      1.00000
     17    -106.0121      1.00000
     18    -105.9910      1.00000
     19    -105.7161      1.00000
     20    -105.3094      1.00000
     21    -105.0134      1.00000
     22    -104.8689      1.00000
     23    -104.8637      1.00000
     24     -95.2349      1.00000
     25     -95.2223      1.00000
     26     -95.1945      1.00000
     27     -94.9067      1.00000
     28     -94.8800      1.00000
     29     -94.8662      1.00000
     30     -93.9075      1.00000
     31     -93.8786      1.00000
     32     -93.7703      1.00000
     33     -92.3172      1.00000
     34     -92.2082      1.00000
     35     -92.1919      1.00000
     36     -92.1288      1.00000
     37     -92.0104      1.00000
     38     -91.9926      1.00000
     39     -91.0407      1.00000
     40     -91.0199      1.00000
     41     -91.0142      1.00000
     42     -90.9459      1.00000
     43     -90.9338      1.00000
     44     -90.9332      1.00000
     45     -90.9300      1.00000
     46     -90.9119      1.00000
     47     -90.8805      1.00000
     48     -73.9548      1.00000
     49     -73.6578      1.00000
     50     -73.0206      1.00000
     51     -66.7626      1.00000
     52     -66.7195      1.00000
     53     -66.6949      1.00000
     54     -66.3744      1.00000
     55     -66.3658      1.00000
     56     -66.3165      1.00000
     57     -66.2203      1.00000
     58     -66.2085      1.00000
     59     -66.1493      1.00000
     60     -66.0359      1.00000
     61     -66.0267      1.00000
     62     -66.0230      1.00000
     63     -66.0141      1.00000
     64     -66.0078      1.00000
     65     -65.9756      1.00000
     66     -65.9588      1.00000
     67     -65.9474      1.00000
     68     -65.9070      1.00000
     69     -65.8542      1.00000
     70     -65.8391      1.00000
     71     -65.7845      1.00000
     72     -65.7669      1.00000
     73     -65.7612      1.00000
     74     -65.7379      1.00000
     75     -65.7342      1.00000
     76     -65.6993      1.00000
     77     -65.6613      1.00000
     78     -65.4676      1.00000
     79     -65.4482      1.00000
     80     -65.4181      1.00000
     81     -65.0834      1.00000
     82     -65.0467      1.00000
     83     -64.9823      1.00000
     84     -64.7835      1.00000
     85     -64.7453      1.00000
     86     -64.6930      1.00000
     87     -64.6320      1.00000
     88     -64.6305      1.00000
     89     -64.5976      1.00000
     90     -64.5903      1.00000
     91     -64.5629      1.00000
     92     -64.5514      1.00000
     93     -26.0919      1.00000
     94     -25.9434      1.00000
     95     -25.6910      1.00000
     96     -25.0361      1.00000
     97     -24.9746      1.00000
     98     -24.9135      1.00000
     99     -24.8714      1.00000
    100     -24.7230      1.00000
    101     -24.6796      1.00000
    102     -24.5723      1.00000
    103     -24.2674      1.00000
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    105     -24.1573      1.00000
    106     -23.8813      1.00000
    107     -23.6954      1.00000
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    110     -23.3772      1.00000
    111     -23.1408      1.00000
    112     -23.1376      1.00000
    113     -23.1133      1.00000
    114     -23.0504      1.00000
    115     -23.0327      1.00000
    116     -23.0094      1.00000
    117     -22.8644      1.00000
    118     -22.8434      1.00000
    119     -22.7927      1.00000
    120     -22.6942      1.00000
    121     -22.6474      1.00000
    122     -22.3132      1.00000
    123     -22.2624      1.00000
    124     -22.2117      1.00000
    125     -22.1985      1.00000
    126     -22.1434      1.00000
    127     -22.1132      1.00000
    128     -22.0866      1.00000
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    131     -21.9808      1.00000
    132     -21.9727      1.00000
    133     -21.9579      1.00000
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    140     -21.5550      1.00000
    141     -21.4121      1.00000
    142     -21.2531      1.00000
    143     -21.1406      1.00000
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    145     -20.9098      1.00000
    146     -20.8783      1.00000
    147     -20.8295      1.00000
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    150     -20.4161      1.00000
    151     -20.3305      1.00000
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    160     -19.1270      1.00000
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    165     -14.5855      1.00000
    166     -14.3561      1.00000
    167     -13.6795      1.00000
    168     -13.3094      1.00000
    169     -13.0119      1.00000
    170     -12.7925      1.00000
    171     -12.4959      1.00000
    172     -12.3977      1.00000
    173     -12.2572      1.00000
    174     -12.0886      1.00000
    175     -11.6261      1.00000
    176     -11.4965      1.00000
    177     -11.4086      1.00000
    178     -11.1567      1.00000
    179     -11.0262      1.00000
    180     -10.8950      1.00000
    181     -10.8060      1.00000
    182     -10.6770      1.00000
    183     -10.5923      1.00000
    184     -10.4943      1.00000
    185     -10.4011      1.00000
    186     -10.2046      1.00000
    187     -10.1397      1.00000
    188     -10.0758      1.00000
    189     -10.0158      1.00000
    190      -9.9981      1.00000
    191      -9.8582      1.00000
    192      -9.7306      1.00000
    193      -9.5181      1.00000
    194      -9.5011      1.00000
    195      -9.4347      1.00000
    196      -9.3635      1.00000
    197      -9.3371      1.00000
    198      -9.2040      1.00000
    199      -9.1130      1.00000
    200      -9.0676      1.00000
    201      -9.0140      1.00000
    202      -8.9892      1.00000
    203      -8.9088      1.00000
    204      -8.8716      1.00000
    205      -8.8220      1.00000
    206      -8.7387      1.00000
    207      -8.6676      1.00000
    208      -8.6490      1.00000
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    211      -8.5085      1.00000
    212      -8.4514      1.00000
    213      -8.3962      1.00000
    214      -8.2882      1.00000
    215      -8.1417      1.00000
    216      -8.0850      1.00000
    217      -8.0675      1.00000
    218      -8.0325      1.00000
    219      -7.9680      1.00000
    220      -7.9377      1.00000
    221      -7.8626      1.00000
    222      -7.8097      1.00000
    223      -7.7406      1.00000
    224      -7.7035      1.00000
    225      -7.6735      1.00000
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    227      -7.5923      1.00000
    228      -7.5379      1.00000
    229      -7.4089      1.00000
    230      -7.3846      1.00000
    231      -7.3697      1.00000
    232      -7.2931      1.00000
    233      -7.2432      1.00000
    234      -7.1953      1.00000
    235      -7.0899      1.00000
    236      -6.9677      1.00000
    237      -6.9368      1.00000
    238      -6.8633      1.00000
    239      -6.7912      1.00000
    240      -6.7187      1.00000
    241      -6.6708      1.00000
    242      -6.5815      1.00000
    243      -6.5611      1.00000
    244      -6.5085      1.00000
    245      -6.4861      1.00000
    246      -6.4390      1.00000
    247      -6.3829      1.00000
    248      -6.3077      1.00000
    249      -6.2640      1.00000
    250      -6.2512      1.00000
    251      -6.2278      1.00000
    252      -6.2038      1.00000
    253      -6.1650      1.00000
    254      -6.1555      1.00000
    255      -6.1182      1.00000
    256      -6.0947      1.00000
    257      -6.0929      1.00000
    258      -6.0539      1.00000
    259      -6.0340      1.00000
    260      -6.0083      1.00000
    261      -5.9933      1.00000
    262      -5.8875      1.00000
    263      -5.8770      1.00000
    264      -5.8531      1.00000
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    266      -5.8334      1.00000
    267      -5.8044      1.00000
    268      -5.7835      1.00000
    269      -5.7407      1.00000
    270      -5.7366      1.00000
    271      -5.6909      1.00000
    272      -5.6442      1.00000
    273      -5.6335      1.00000
    274      -5.6104      1.00000
    275      -5.5731      1.00000
    276      -5.5702      1.00000
    277      -5.5489      1.00000
    278      -5.5303      1.00000
    279      -5.4929      1.00000
    280      -5.4741      1.00000
    281      -5.4467      1.00000
    282      -5.4436      1.00000
    283      -5.4279      1.00000
    284      -5.3888      1.00000
    285      -5.3790      1.00000
    286      -5.3518      1.00000
    287      -5.3421      1.00000
    288      -5.3003      1.00000
    289      -5.2694      1.00000
    290      -5.2502      1.00000
    291      -5.2215      1.00000
    292      -5.1807      1.00000
    293      -5.1581      1.00000
    294      -5.0772      1.00000
    295      -5.0710      1.00000
    296      -5.0226      1.00000
    297      -4.9995      1.00000
    298      -4.9651      1.00000
    299      -4.9501      1.00000
    300      -4.8952      1.00000
    301      -4.8455      1.00000
    302      -4.8304      1.00000
    303      -4.7856      1.00000
    304      -4.7470      1.00000
    305      -4.7022      1.00000
    306      -4.6678      1.00000
    307      -4.5703      1.00000
    308      -4.5692      1.00000
    309      -4.5356      1.00000
    310      -4.5154      1.00000
    311      -4.4444      1.00000
    312      -4.4279      1.00000
    313      -4.3922      1.00000
    314      -4.3886      1.00000
    315      -4.3512      1.00000
    316      -4.2824      1.00000
    317      -4.2680      1.00000
    318      -4.2372      1.00000
    319      -4.2159      1.00000
    320      -4.1844      1.00000
    321      -4.1747      1.00000
    322      -4.1359      1.00000
    323      -4.0952      1.00000
    324      -4.0822      1.00000
    325      -4.0386      1.00000
    326      -4.0156      1.00000
    327      -4.0060      1.00000
    328      -3.9899      1.00000
    329      -3.9325      1.00000
    330      -3.8817      1.00000
    331      -3.8542      1.00000
    332      -3.8422      1.00000
    333      -3.8266      1.00000
    334      -3.7872      1.00000
    335      -3.7669      1.00000
    336      -3.7597      1.00000
    337      -3.7346      1.00000
    338      -3.7031      1.00000
    339      -3.6595      1.00000
    340      -3.6470      1.00000
    341      -3.6121      1.00000
    342      -3.5693      1.00000
    343      -3.5622      1.00000
    344      -3.5178      1.00000
    345      -3.4775      1.00000
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    347      -3.4435      1.00000
    348      -3.4186      1.00000
    349      -3.3636      1.00000
    350      -3.3364      1.00000
    351      -3.2651      1.00000
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    353      -3.2174      1.00000
    354      -3.1958      1.00000
    355      -3.1838      1.00000
    356      -3.1493      1.00000
    357      -3.1170      1.00000
    358      -3.0803      1.00000
    359      -2.9995      1.00000
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    361      -2.9575      1.00000
    362      -2.9403      1.00000
    363      -2.8624      1.00000
    364      -2.8232      1.00000
    365      -2.8118      1.00000
    366      -2.7790      1.00000
    367      -2.7628      1.00000
    368      -2.7367      1.00000
    369      -2.6738      1.00000
    370      -2.6542      1.00000
    371      -2.6129      1.00000
    372      -2.5776      1.00000
    373      -2.5160      1.00000
    374      -2.4843      1.00000
    375      -2.2812      1.00000
    376      -2.2406      1.00000
    377      -2.1055      1.00000
    378      -2.0197      1.00000
    379      -1.9510      1.00000
    380      -1.9050      1.00000
    381      -1.8477      1.00000
    382      -1.7608      1.00000
    383      -1.7490      1.00000
    384      -1.7269      1.00000
    385      -1.5998      1.00000
    386      -1.3574      0.61260
    387       2.8586      0.00000
    388       3.1912      0.00000
    389       3.3895      0.00000
    390       3.8954      0.00000
    391       4.3151      0.00000
    392       4.3833      0.00000
    393       4.5504      0.00000
    394       4.8522      0.00000
    395       4.8792      0.00000
    396       5.0372      0.00000
    397       5.0533      0.00000
    398       5.2031      0.00000
    399       5.2423      0.00000
    400       5.3958      0.00000
    401       5.4236      0.00000
    402       5.5140      0.00000
    403       5.6304      0.00000
    404       5.6880      0.00000
    405       5.7303      0.00000
    406       5.7641      0.00000
    407       5.7943      0.00000
    408       5.8773      0.00000
    409       5.9381      0.00000
    410       5.9618      0.00000
    411       6.0083      0.00000
    412       6.0550      0.00000
    413       6.1003      0.00000
    414       6.1629      0.00000
    415       6.1689      0.00000
    416       6.1945      0.00000
    417       6.2049      0.00000
    418       6.2697      0.00000
    419       6.3439      0.00000
    420       6.3889      0.00000
    421       6.4763      0.00000
    422       6.4798      0.00000
    423       6.5485      0.00000
    424       6.5986      0.00000
    425       6.7076      0.00000
    426       6.7152      0.00000
    427       6.7955      0.00000
    428       6.8326      0.00000
    429       6.8586      0.00000
    430       6.8913      0.00000
    431       6.9669      0.00000
    432       6.9852      0.00000
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    450       7.5584      0.00000
    451       7.5736      0.00000
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    454       7.6539      0.00000
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    478       8.3767      0.00000
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    480       8.4365      0.00000
    481       8.4747      0.00000
    482       8.4951      0.00000
    483       8.5326      0.00000
    484       8.5452      0.00000
    485       8.5773      0.00000
    486       8.5913      0.00000
    487       8.6362      0.00000
    488       8.6589      0.00000
    489       8.7147      0.00000
    490       8.7378      0.00000
    491       8.7739      0.00000
    492       8.8130      0.00000
    493       8.8583      0.00000
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    495       8.8789      0.00000
    496       8.9276      0.00000
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    505       9.2291      0.00000
    506       9.2719      0.00000
    507       9.2878      0.00000
    508       9.3344      0.00000
    509       9.3473      0.00000
    510       9.3663      0.00000
    511       9.4714      0.00000
    512       9.4867      0.00000
    513       9.5351      0.00000
    514       9.5720      0.00000
    515       9.6016      0.00000
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    517       9.6493      0.00000
    518       9.7194      0.00000
    519       9.7444      0.00000
    520       9.7460      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.734  16.652 -16.657  -0.005   0.115  -0.031  -0.005   0.101
 16.652   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.657  -6.570  15.581   0.000   0.024  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.223   0.000   0.001 -65.561   0.002
  0.115  -0.018   0.024   0.000 -75.183   0.002   0.002 -65.508
 -0.031   0.005  -0.016   0.001   0.002 -75.238  -0.004   0.007
 -0.005  -0.001   0.002 -65.561   0.002  -0.004 -57.192   0.003
  0.101  -0.016   0.011   0.002 -65.508   0.007   0.003 -57.133
 -0.027   0.005  -0.008  -0.004   0.007 -65.570  -0.007   0.009
  0.002   0.004  -0.001   7.403  -0.023   0.042   4.033  -0.023
  0.071  -0.006  -0.011  -0.023   7.262  -0.030  -0.023   3.868
 -0.021   0.005   0.014   0.042  -0.030   7.371   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.126   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.013   0.083   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.005
  0.057  -0.025  -0.217  -0.007  -0.088  -0.007  -0.005  -0.079
  0.033  -0.009  -0.076  -0.002   0.020  -0.063  -0.003   0.016
  0.019  -0.005  -0.030  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.019
 -0.132  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.028   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.044
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.016
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.001   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.189   0.070  -0.090  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.032   0.158  -0.135  -0.036
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.021   0.056  -0.079   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.022  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.748  16.796 -16.766  -0.017   0.112  -0.017  -0.015   0.098
 16.796   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.766  -6.527  15.646  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.579  -0.161   0.233 -65.865  -0.134
  0.112  -0.018   0.014  -0.161 -75.953  -0.004  -0.134 -66.164
 -0.017  -0.001  -0.004   0.233  -0.004 -75.688   0.197  -0.002
 -0.015   0.004  -0.008 -65.865  -0.134   0.197 -57.451  -0.111
  0.098  -0.016   0.004  -0.134 -66.164  -0.002  -0.111 -57.691
 -0.016  -0.001   0.001   0.197  -0.002 -65.958   0.167  -0.000
 -0.015   0.001   0.005   7.138  -0.100   0.122   3.807  -0.093
  0.064  -0.004   0.011  -0.100   6.817  -0.018  -0.093   3.491
 -0.002   0.009   0.013   0.122  -0.018   7.085   0.110  -0.021
  0.250  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.020   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.095   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.244   0.028   0.015   0.006   0.006   0.013   0.007   0.004
  0.181  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.004  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.079   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.222   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.301  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.027   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.109
  0.012   0.007   0.007   0.092   0.159  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.025  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.105
 -0.003  -0.000   0.001  -0.066  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.948   0.002   0.037  -0.318   0.022  -0.041   0.342  -0.023   0.001  -0.009   0.000   0.104  -0.056  -0.300  -0.131
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.037  -0.000   2.600   0.337  -0.268  -0.646  -0.361   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.050
  0.001  -0.318  -0.000   0.337   4.517   0.216  -0.362  -2.703  -0.230   0.009   0.068   0.005   0.060  -0.102   0.037   0.057
 -0.001   0.022   0.001  -0.268   0.216   2.664   0.284  -0.230  -0.712  -0.007   0.005   0.021   0.061   0.051   0.073   0.013
 -0.001  -0.041   0.000  -0.646  -0.362   0.284   0.698   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.342   0.000  -0.361  -2.703  -0.230   0.387   2.903   0.246  -0.009  -0.072  -0.006  -0.066   0.110  -0.042  -0.062
  0.001  -0.023  -0.001   0.284  -0.230  -0.712  -0.300   0.246   0.766   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.056   0.001  -0.005  -0.102   0.051   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.120
 -0.002  -0.300   0.002  -0.046   0.037   0.073   0.050  -0.042  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.131   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.120   0.097   1.913
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.028   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.129   0.001   0.021  -0.115  -0.044  -0.022   0.126   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.024  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.062  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.136  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.015  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.011  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005   0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.048
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.017   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.017   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.137   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.137  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.048  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.049
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2959: real time      0.2970
    STRESS:  cpu time      3.1098: real time      3.1186
    FORCOR:  cpu time      0.4167: real time      0.4179
    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  1003.53948  1003.53948  1003.53948
  Ewald     154.71108 -2875.40669 -2576.20219  -978.13769  1358.24563 -1263.42690
  Hartree 23206.58955 20556.45930 20593.48732 -1002.29791  1164.39632 -1386.52976
  E(xc)   -4576.44906 -4576.54340 -4575.78203    -0.41948     0.23367    -0.35767
  Local  -38767.29656-33089.90266-33397.16959  1982.28853 -2515.53021  2661.65688
  n-local   455.30497   445.22794   440.45668     9.21627    -3.82877     2.68386
  augment  3756.37630  3757.37537  3749.72968     1.41973    -1.92768    -2.52240
  Kinetic 14767.59150 14779.58189 14762.02833   -11.97664    -1.57841   -11.67296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.36724     0.33122     0.08768     0.09281     0.01054    -0.16894
  in kB       0.25796     0.23265     0.06159     0.06519     0.00741    -0.11867
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2280.96
      direct lattice vectors                 reciprocal lattice vectors
    13.654029996  0.160559704  0.162935516     0.072756687  0.041854392 -0.000872182
    -6.684570163 11.618760439 -0.058501718    -0.001004130  0.085489513 -0.000096697
     0.160842773  0.018044942 14.283311461    -0.000834078 -0.000127301  0.070021329

  length of vectors
    13.655946051 13.404569924 14.284228446     0.083940969  0.085495464  0.070026412


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.164E+03   0.980E+03 0.382E+03 0.174E+03   0.290E+00 -.612E+00 -.104E+02
   -.234E+02 0.296E+03 0.162E+03   0.184E+02 -.295E+03 -.160E+03   0.494E+01 -.905E+00 -.196E+01
   -.438E+02 -.293E+03 -.143E+03   0.443E+02 0.303E+03 0.145E+03   -.452E+00 -.104E+02 -.157E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.152E+03 -.100E+04   0.111E+02 -.694E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.348E+01 0.916E+00 0.193E+01
   -.228E+02 -.348E+03 -.243E+03   0.213E+02 0.348E+03 0.244E+03   0.145E+01 0.171E+00 -.119E+01
   -.322E+03 -.116E+03 0.229E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.185E+01 0.153E+01
   -.563E+00 0.330E+03 0.295E+03   -.955E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.838E+01
   -.135E+02 0.319E+03 0.216E+03   0.139E+02 -.318E+03 -.216E+03   -.400E+00 -.866E+00 -.284E-01
   -.161E+03 -.203E+03 0.176E+03   0.163E+03 0.198E+03 -.179E+03   -.184E+01 0.490E+01 0.284E+01
   0.433E+02 0.316E+03 0.910E+02   -.343E+02 -.317E+03 -.918E+02   -.898E+01 0.178E+01 0.771E+00
   -.240E+03 -.542E+02 -.191E+03   0.247E+03 0.491E+02 0.191E+03   -.744E+01 0.505E+01 -.598E+00
   0.895E+01 -.278E+03 -.108E+03   -.143E+02 0.274E+03 0.108E+03   0.536E+01 0.338E+01 -.302E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.741E+02 -.292E+03   -.288E+00 -.406E+01 -.784E+01
   -.304E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.151E+03   0.222E+01 -.482E+00 0.760E+01
   0.167E+02 0.249E+03 0.267E+03   -.118E+02 -.255E+03 -.270E+03   -.489E+01 0.526E+01 0.281E+01
   -.215E+03 0.150E+03 -.194E+03   0.215E+03 -.151E+03 0.199E+03   0.263E+00 0.160E+01 -.484E+01
   -.222E+03 0.723E+02 -.271E+03   0.222E+03 -.763E+02 0.264E+03   -.686E-01 0.400E+01 0.743E+01
   0.307E+03 -.127E+03 0.244E+03   -.306E+03 0.133E+03 -.233E+03   -.642E+00 -.506E+01 -.114E+02
   0.279E+03 -.684E+02 0.256E+03   -.270E+03 0.660E+02 -.261E+03   -.950E+01 0.237E+01 0.456E+01
   0.128E+02 -.347E+03 -.267E+03   -.242E+02 0.346E+03 0.271E+03   0.114E+02 0.750E+00 -.315E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.291E+00 -.708E+01 -.429E+01
   0.916E+01 -.272E+03 -.332E+03   -.660E+01 0.269E+03 0.321E+03   -.255E+01 0.294E+01 0.119E+02
   0.105E+03 0.701E+02 -.101E+03   -.106E+03 -.687E+02 0.106E+03   0.165E+01 -.156E+01 -.570E+01
   0.111E+03 0.740E+02 -.960E+02   -.108E+03 -.784E+02 0.933E+02   -.322E+01 0.459E+01 0.282E+01
   -.888E+02 -.567E+02 -.861E+02   0.925E+02 0.583E+02 0.821E+02   -.381E+01 -.165E+01 0.416E+01
   0.103E+03 -.113E+03 0.839E+02   -.106E+03 0.116E+03 -.802E+02   0.335E+01 -.293E+01 -.389E+01
   0.920E+02 -.564E+02 0.115E+03   -.927E+02 0.564E+02 -.121E+03   0.717E+00 0.152E-01 0.681E+01
   -.184E+02 0.131E+03 -.151E+03   0.198E+02 -.129E+03 0.152E+03   -.148E+01 -.224E+01 -.884E+00
   -.778E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.111E+01 0.543E+01
   -.880E+02 0.763E+02 -.838E+02   0.871E+02 -.771E+02 0.833E+02   0.911E+00 0.890E+00 0.494E+00
   0.494E+02 0.156E+03 0.535E+02   -.484E+02 -.154E+03 -.491E+02   -.101E+01 -.194E+01 -.470E+01
   -.358E+02 -.123E+03 0.545E+02   0.327E+02 0.127E+03 -.530E+02   0.329E+01 -.407E+01 -.154E+01
   -.122E+03 -.597E+02 0.857E+02   0.123E+03 0.572E+02 -.854E+02   -.700E+00 0.261E+01 -.332E+00
   0.130E+03 -.325E+02 -.913E+02   -.124E+03 0.272E+02 0.894E+02   -.602E+01 0.554E+01 0.192E+01
   0.792E+02 -.100E+03 0.835E+02   -.771E+02 0.988E+02 -.896E+02   -.229E+01 0.148E+01 0.642E+01
   0.937E+02 0.897E+02 -.265E+02   -.917E+02 -.848E+02 0.284E+02   -.204E+01 -.525E+01 -.204E+01
   -.140E+03 0.205E+03 -.104E+03   0.180E+03 -.204E+03 0.104E+03   -.398E+02 -.133E+01 0.455E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.722E+02   -.168E+02 0.161E+02 0.590E+01
   0.617E+02 -.115E+03 -.297E+03   -.413E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.203E+02
   -.316E+02 -.228E+03 0.318E+03   0.460E+02 0.233E+03 -.345E+03   -.145E+02 -.505E+01 0.265E+02
   0.180E+03 0.699E+02 -.109E+01   -.173E+03 -.410E+02 0.123E+02   -.710E+01 -.291E+02 -.112E+02
   0.634E+02 -.131E+03 -.296E+03   -.410E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.194E+02
   -.652E+02 -.138E+03 0.204E+03   0.890E+02 0.118E+03 -.216E+03   -.238E+02 0.193E+02 0.124E+02
   0.537E+02 -.223E+03 -.211E+03   -.258E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.735E+01
   0.229E+03 -.238E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.523E+02   0.130E+02 -.208E+02 -.630E+01
   -.211E+03 0.377E+02 -.370E+03   0.218E+03 -.518E+02 0.399E+03   -.652E+01 0.142E+02 -.292E+02
   -.736E+02 -.973E+02 0.318E+03   0.950E+02 0.830E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.132E+03 0.377E+03   0.289E+02 -.729E+01 -.186E+02
   0.108E+02 0.951E+02 0.242E+03   -.349E+02 -.112E+03 -.259E+03   0.241E+02 0.172E+02 0.170E+02
   0.112E+03 0.157E+03 -.397E+03   -.134E+03 -.147E+03 0.423E+03   0.222E+02 -.979E+01 -.268E+02
   -.855E+02 0.308E+02 0.145E+03   0.647E+02 -.361E+02 -.147E+03   0.209E+02 0.534E+01 0.271E+01
   0.768E+02 0.114E+03 -.306E+03   -.924E+02 -.997E+02 0.330E+03   0.157E+02 -.146E+02 -.241E+02
   0.611E+02 0.174E+03 0.470E+03   -.636E+02 -.183E+03 -.496E+03   0.257E+01 0.847E+01 0.256E+02
   -.156E+03 -.770E+02 -.222E+03   0.154E+03 0.749E+02 0.242E+03   0.195E+01 0.220E+01 -.207E+02
   -.552E+02 -.179E+03 -.126E+03   0.510E+02 0.181E+03 0.136E+03   0.425E+01 -.232E+01 -.999E+01
   0.306E+03 0.996E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.472E+01
   -.280E+02 0.481E+03 -.467E+02   0.415E+02 -.509E+03 0.595E+02   -.135E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.417E+01
   0.337E+03 0.336E+02 0.107E+03   -.359E+03 -.593E+02 -.105E+03   0.226E+02 0.258E+02 -.298E+01
   0.451E+02 0.420E+03 -.185E+03   -.347E+02 -.444E+03 0.216E+03   -.104E+02 0.242E+02 -.307E+02
   0.332E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.980E+01 -.307E+02
   -.133E+03 0.382E+03 0.281E+02   0.160E+03 -.400E+03 -.197E+02   -.277E+02 0.188E+02 -.844E+01
   0.883E+02 -.392E+03 0.171E+02   -.112E+03 0.406E+03 -.362E+02   0.243E+02 -.148E+02 0.192E+02
   -.357E+03 0.739E+02 -.349E+02   0.382E+03 -.601E+02 0.237E+02   -.243E+02 -.139E+02 0.112E+02
   0.226E+03 -.312E+03 -.649E+02   -.263E+03 0.323E+03 0.644E+02   0.369E+02 -.117E+02 0.572E+00
   0.926E+02 -.373E+03 0.271E+02   -.119E+03 0.387E+03 -.445E+02   0.263E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.211E+03   0.410E+03 0.296E+03 0.226E+03   -.172E+02 -.171E+02 -.150E+02
   -.301E+03 -.710E+02 -.893E+02   0.324E+03 0.934E+02 0.823E+02   -.235E+02 -.224E+02 0.700E+01
   0.355E+03 0.301E+03 -.128E+02   -.365E+03 -.326E+03 -.163E+01   0.102E+02 0.252E+02 0.145E+02
   0.430E+02 0.244E+03 0.804E+02   -.404E+02 -.252E+03 -.868E+02   -.259E+01 0.809E+01 0.639E+01
   0.457E+02 0.170E+03 0.173E+03   -.659E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.415E+01
   -.102E+03 -.253E+03 -.217E+03   0.112E+03 0.261E+03 0.224E+03   -.100E+02 -.830E+01 -.717E+01
   -.676E+02 -.344E+03 -.395E+03   0.706E+02 0.359E+03 0.414E+03   -.305E+01 -.148E+02 -.190E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.166E+03 0.352E+03   0.275E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.960E+02 -.232E+03 -.374E+03   0.114E+02 0.975E+01 0.297E+02
   0.548E+02 -.304E+03 0.187E+03   -.370E+02 0.296E+03 -.188E+03   -.180E+02 0.897E+01 0.930E+00
   0.111E+03 0.294E+03 -.367E+03   -.124E+03 -.298E+03 0.396E+03   0.127E+02 0.370E+01 -.290E+02
   0.440E+02 0.400E+03 0.294E+03   -.471E+02 -.418E+03 -.308E+03   0.312E+01 0.186E+02 0.144E+02
   0.188E+03 0.834E+02 -.243E+03   -.207E+03 -.924E+02 0.273E+03   0.190E+02 0.900E+01 -.306E+02
   -.140E+03 -.137E+03 0.345E+03   0.157E+03 0.118E+03 -.370E+03   -.163E+02 0.190E+02 0.256E+02
   -.366E+03 -.855E+02 0.437E+03   0.385E+03 0.852E+02 -.461E+03   -.187E+02 0.254E+00 0.236E+02
   -.517E+02 -.152E+03 -.365E+03   0.748E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.298E+02
   0.867E+02 0.263E+03 0.466E+03   -.930E+02 -.275E+03 -.490E+03   0.632E+01 0.116E+02 0.244E+02
   0.204E+03 -.683E+02 0.278E+03   -.196E+03 0.920E+02 -.293E+03   -.807E+01 -.238E+02 0.152E+02
   -.168E+03 0.103E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.214E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.765E+02 -.374E+03   0.785E+00 -.273E+02 0.206E+02
   0.808E+02 0.117E+02 0.310E+03   -.635E+02 0.791E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.381E+02 -.334E+03   0.136E+03 0.188E+02 0.358E+03   0.105E+02 0.194E+02 -.242E+02
   -.226E+03 0.829E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.645E+00 0.273E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.209E+02 -.173E+02 0.899E+01
   0.163E+03 -.490E+03 0.475E+02   -.168E+03 0.514E+03 -.511E+02   0.465E+01 -.245E+02 0.355E+01
   0.665E+02 0.197E+03 -.202E+03   -.630E+02 -.199E+03 0.197E+03   -.352E+01 0.179E+01 0.497E+01
   -.365E+03 -.984E+02 -.214E+03   0.396E+03 0.121E+03 0.208E+03   -.310E+02 -.224E+02 0.550E+01
   0.158E+03 0.203E+03 -.689E+02   -.166E+03 -.203E+03 0.426E+02   0.762E+01 -.885E-01 0.263E+02
   0.253E+03 0.189E+03 -.838E+02   -.269E+03 -.206E+03 0.621E+02   0.164E+02 0.173E+02 0.219E+02
   -.279E+03 -.308E+02 -.558E+02   0.289E+03 0.348E+02 0.307E+02   -.102E+02 -.397E+01 0.251E+02
   -.362E+03 -.443E+02 -.409E+02   0.383E+03 0.588E+02 0.147E+02   -.205E+02 -.145E+02 0.263E+02
   0.506E+02 -.104E+03 -.282E+02   -.514E+02 0.101E+03 -.683E+00   0.827E+00 0.268E+01 0.290E+02
   0.347E+03 0.576E+02 0.786E+01   -.364E+03 -.706E+02 0.199E+02   0.175E+02 0.130E+02 -.278E+02
   -.765E+02 0.356E+03 0.166E+02   0.797E+02 -.377E+03 0.967E+01   -.327E+01 0.206E+02 -.263E+02
   0.213E+03 0.277E+02 0.210E+03   -.216E+03 -.263E+02 -.206E+03   0.326E+01 -.146E+01 -.323E+01
   0.329E+03 0.238E+02 0.280E+02   -.360E+03 -.329E+02 -.326E+02   0.316E+02 0.912E+01 0.456E+01
   -.272E+03 0.296E+03 -.854E+02   0.284E+03 -.307E+03 0.938E+02   -.122E+02 0.113E+02 -.843E+01
   -.149E+03 0.481E+03 -.378E+02   0.155E+03 -.507E+03 0.435E+02   -.612E+01 0.266E+02 -.567E+01
   -.107E+03 -.257E+03 0.185E+02   0.119E+03 0.259E+03 0.711E+01   -.121E+02 -.150E+01 -.258E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.889E+02   -.211E+02 -.131E+02 -.203E+02
   -.975E+01 -.452E+02 -.105E+03   0.217E+01 0.362E+02 0.108E+03   0.760E+01 0.903E+01 -.367E+01
 -----------------------------------------------------------------------------------------------
   0.987E+01 -.161E+01 0.327E+02   -.756E-12 0.121E-11 -.199E-12   -.958E+01 0.193E+01 -.327E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15829      8.30500      8.62228        -0.000033     -0.009313     -0.028480
     -1.41453      5.16195      7.84310        -0.041074      0.029500      0.024274
     12.11523      2.85547      1.57751         0.037183     -0.003792     -0.037944
      2.56295      7.76097      6.29333         0.030731      0.023759     -0.008353
      3.89363      3.91864      6.24964         0.004251     -0.018160     -0.002825
     -1.23631     10.41373     10.97384         0.001426      0.032581     -0.043390
      8.48089      6.60199      3.28557         0.013764      0.026894     -0.016002
      8.38602      1.46317      3.33726        -0.007152     -0.014738     -0.013090
      8.53930      9.02089     13.03794        -0.019806     -0.035981      0.004732
     -3.71466     11.50350     12.77655        -0.031899      0.002657      0.004526
      5.50184      8.70931     13.12122         0.023247     -0.002723      0.002872
     -5.19538      9.07338      1.76870         0.028930     -0.033211      0.033554
      1.67337      2.82245      1.54321         0.011666     -0.042290     -0.012925
     -1.29384      2.64984     12.73746        -0.015959     -0.000446     -0.010418
      9.94229      4.10154      3.51637         0.019929      0.011691     -0.007821
      5.40803      1.40748      3.00696         0.006467      0.007358     -0.008094
      1.78615      5.17143     10.89352         0.039534     -0.019347     -0.029484
      8.49253      1.23501      6.29971         0.030667      0.000035      0.004399
     -1.33662     10.44501      7.95724         0.013421      0.010192      0.036721
      5.52686      6.66419      3.19362        -0.013488      0.001825     -0.009094
      1.79211     10.39688     11.22388         0.052085      0.000472     -0.001059
     -2.72034      7.78879     10.93966        -0.015561     -0.000242      0.022213
      8.40204      6.47266      6.51465         0.003289     -0.008619      0.029932
     -1.28228      5.12513     11.00474        -0.019610     -0.037947     -0.025903
      5.40573      1.35882      6.24976        -0.032765      0.017821      0.000526
      5.40894      6.45990      6.42402         0.015834      0.015304     -0.004556
     -2.97696      7.71877      7.81601        -0.022342     -0.026642     -0.034205
      3.84737      4.12377      3.07187        -0.011748      0.023565      0.010327
      3.40851      7.84508     11.40710        -0.013491      0.029859      0.034927
     10.02910      3.98098      6.61769        -0.010954      0.034396      0.010492
      3.03753      0.11515      1.74567         0.020292      0.012571     -0.011165
      1.56244      5.11907      7.73364        -0.004468     -0.015184     -0.023125
      1.75797     10.28984      7.98670         0.003968     -0.050388      0.073276
      1.95887      2.74920     12.75351        -0.028576     -0.026453     -0.012203
      5.32558      9.28440      1.92781        -0.015500     -0.020126     -0.022470
      4.22077     11.58070     12.74399        -0.051576      0.027641     -0.004669
     10.71004      0.27149      1.52164         0.010892     -0.037196     -0.006792
     11.97277      1.09830      1.50042         0.018788      0.021397      0.002393
     -1.34890      8.79842     10.74300        -0.005031     -0.015986     -0.015205
      0.14910      5.45992     11.40343        -0.013863      0.014500      0.005255
     -1.95349      6.58933      7.30741        -0.004551      0.006470      0.012407
      2.03186      6.55829      7.51977        -0.010626     -0.014491      0.001062
      6.81979      1.70229      6.70223         0.002484      0.009484     -0.012887
      5.05883     10.34608     12.59765         0.004359     -0.027344      0.009065
      6.72712      9.78877      2.08583         0.016298      0.012269      0.011113
     -5.12775     10.48506     12.69791         0.009389      0.033086     -0.005654
      8.59770      3.01102      3.62154         0.007462     -0.007246      0.005375
      4.84157      5.07592      6.91285        -0.028335      0.008445      0.015824
      4.75610      3.01170      2.60136         0.012813     -0.011256     -0.007830
      2.27413      8.79728     11.77441        -0.016608      0.018450     -0.013278
      0.33797      9.94587      7.58112         0.001689      0.005707      0.011753
      9.03120      4.97157      7.22193        -0.006455      0.009961     -0.004485
      0.43582      2.60506     12.69149         0.019044      0.002277      0.005239
      2.25597      1.34413      2.22622         0.019154      0.014222     -0.009391
      7.04624      6.43013      2.52002         0.013381     -0.003671      0.002491
     11.24614      3.24504      2.82004         0.007549      0.009488      0.015527
     -2.37342     10.90906     11.96128        -0.005495     -0.008800     -0.007810
     -1.70908      3.73043     11.41255         0.009614      0.017998     -0.000586
     11.33946      4.07591      7.51773         0.009964     -0.004470      0.012615
      4.35795      7.53004      6.88167         0.007449     -0.016787     -0.014620
     -1.77854     11.68158      6.77583        -0.005560      0.014117     -0.016381
      4.27455      7.54573     12.62358        -0.006941     -0.013900     -0.005280
      4.88743      8.30069      2.99678         0.001146      0.014186      0.001899
      4.43676      0.15312      2.36113         0.000098     -0.014684     -0.018238
     -4.22475      7.59203      6.95787         0.000589     -0.003166      0.015857
      2.41788      3.90650     11.84915         0.016222      0.011968     -0.000245
      2.41466      4.00229      2.62405         0.001625      0.012263     -0.013408
      2.95466     11.54043     11.92558         0.007726     -0.000120      0.026932
      8.91187      8.13702      3.14681        -0.003586      0.003212     -0.016245
      2.27712     11.53708      7.31012        -0.007580      0.003978      0.008954
      2.37647      4.14483      6.83502         0.008579      0.015996      0.008137
     -4.03558      8.21663     11.89354        -0.001877      0.000710      0.004484
      9.55308      0.88678      2.23475        -0.014809      0.011672      0.036015
     -0.00066      2.95064      1.62704        -0.033992      0.002167     -0.011632
      0.20868     10.79673     11.58225        -0.017622      0.013609      0.015732
     -2.24356      6.16441     11.47880         0.006229      0.002519      0.000980
      0.10492      4.96038      7.22393         0.011052      0.015701      0.006040
      2.64646      9.05660      7.47829        -0.018890      0.003197     -0.005460
      4.44409      2.50894      6.79970         0.006869     -0.031752     -0.006711
      7.09075      8.39224     12.69595         0.006970      0.005237      0.000332
      4.32341     10.53335      2.17800        -0.003254      0.013576     -0.002863
      2.59763      1.49062     12.21830         0.008240     -0.005750      0.011175
      9.58517      5.57762      2.74856         0.000820      0.010623     -0.000170
      6.71194      6.71285      7.13500        -0.012928     -0.005784     -0.011531
      7.02792      1.15260      2.57785         0.012014      0.000404      0.013271
     -2.30346      9.04089      7.54612        -0.013797     -0.017179      0.001380
      2.81257      6.55534     10.83329        -0.013154     -0.032670     -0.010374
      4.35415      5.48772      2.68146         0.000072     -0.010312     -0.003398
     11.69056      1.21649     12.54645        -0.000095      0.020940      0.001719
     -4.35768     10.51538      2.20818         0.000388      0.004083      0.009972
      9.54185      2.55644      6.77563        -0.010464     -0.035073     -0.003471
     11.73982      3.30256     14.41490        -0.004171     -0.004802      0.004903
     -1.40608     11.10384      9.50398        -0.011903     -0.011821      0.023261
     -1.27213      5.11861      9.42682         0.008838      0.008469      0.008077
      4.34501      8.50683     10.37478         0.005464      0.012798      0.021143
      5.24659      1.39748      4.75825        -0.001528     -0.009531      0.016368
      4.98999      8.76009      0.55909         0.001488     -0.004478      0.022594
      3.16870      0.13499      0.23911         0.002568     -0.004208     -0.007148
     10.46503      4.35338      5.23004         0.008881     -0.013574     -0.026715
      5.41449      6.45512      4.93967        -0.008997      0.002518      0.030020
     -3.28013      7.42977      9.26083        -0.007804      0.003217      0.004373
      1.68483      4.69542      9.16717        -0.005531      0.000737      0.007514
      3.82361      4.05255      4.66660        -0.002540      0.007203      0.015683
      3.69745     11.59536     14.29175         0.007641     -0.001143     -0.010898
     -4.92316      8.59312      0.15006         0.002608      0.003708     -0.015571
      8.60552      0.63613      4.70075         0.009024     -0.019790      0.004153
      2.04079     10.34367      9.46505        -0.021472      0.025329     -0.051021
      2.39727      3.07337     14.18341         0.020299      0.008843     -0.020194
      8.21933      6.28246      4.86456        -0.007002      0.007735     -0.001090
 -----------------------------------------------------------------------------------
    total drift:                                0.292970      0.320459      0.030998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64358859 eV

  energy  without entropy=    -1001.61651032  energy(sigma->0) =    -1001.63004946
 


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


    POTLOK:  cpu time      2.5407: real time      2.5477


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


 stress matrix after NEB project (eV)
      0.36724      0.09064     -0.16894
      0.09281      0.33122      0.00947
     -0.17039      0.01054      0.08768
  FORCES: max atom, RMS     0.089018    0.030024
  FORCE total and by dimension    0.313459    0.073276
  Stress total and by dimension    0.571724    0.367244


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


    WAVPRE:  cpu time     11.4204: real time     11.5236
    FEWALD:  cpu time      0.0020: real time      0.0022
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44955.24 KBytes
  max/ min on nodes  :       1716.91        999.64

    ORTHCH:  cpu time      0.1748: real time      0.1752
    POTLOK:  cpu time      2.5444: real time      2.5509
    EDDIAG:  cpu time      0.5339: real time      0.5355
     LOOP+:  cpu time    108.1504: real time    108.5259


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




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


    TRIAL :  cpu time      3.0292: real time      3.0375
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0370: real time      3.0453

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) : 0.1494192E-01  (-0.1953192E+00)
 number of electron     771.0000062 magnetization      -0.2251987
 augmentation part      164.0100575 magnetization      -0.3014221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64346.00029632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46046017
  PAW double counting   =     84597.59241153   -92033.40511858
  entropy T*S    EENTRO =        -0.02818814
  eigenvalues    EBANDS =    -21707.86362812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.62864663 eV

  energy without entropy =    -1001.60045849  energy(sigma->0) =    -1001.61455256


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




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


    TRIAL :  cpu time      3.1832: real time      3.1917
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1849: real time      3.1936

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1436953E-01  (-0.1436953E-01)
 number of electron     771.0000062 magnetization      -0.2251987
 augmentation part      164.0100575 magnetization      -0.3014221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64346.00029632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46046017
  PAW double counting   =     84597.59241153   -92033.40511858
  entropy T*S    EENTRO =        -0.02818822
  eigenvalues    EBANDS =    -21707.87799758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64301616 eV

  energy without entropy =    -1001.61482794  energy(sigma->0) =    -1001.62892205


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




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


    TRIAL :  cpu time      3.7822: real time      3.7928
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.7836: real time      3.7948

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.6695239E-03  (-0.6695239E-03)
 number of electron     771.0000062 magnetization      -0.2251987
 augmentation part      164.0100575 magnetization      -0.3014221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64346.00029632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46046017
  PAW double counting   =     84597.59241153   -92033.40511858
  entropy T*S    EENTRO =        -0.02818822
  eigenvalues    EBANDS =    -21707.87866709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64368568 eV

  energy without entropy =    -1001.61549746  energy(sigma->0) =    -1001.62959157


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




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


    TRIAL :  cpu time      3.4748: real time      3.5500
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.4764: real time      3.5520

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.6343276E-04  (-0.6343415E-04)
 number of electron     771.0000062 magnetization      -0.2251987
 augmentation part      164.0100575 magnetization      -0.3014221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64346.00029632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46046017
  PAW double counting   =     84597.59241153   -92033.40511858
  entropy T*S    EENTRO =        -0.02818822
  eigenvalues    EBANDS =    -21707.87873053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64374911 eV

  energy without entropy =    -1001.61556089  energy(sigma->0) =    -1001.62965500


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




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


    TRIAL :  cpu time      3.6880: real time      3.6980
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      3.8418: real time      3.8526

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.8573959E-05  (-0.8572757E-05)
 number of electron     771.0000061 magnetization       0.0309725
 augmentation part      164.0443869 magnetization      -0.2092910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64346.00029632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46046017
  PAW double counting   =     84597.59241153   -92033.40511858
  entropy T*S    EENTRO =        -0.02818822
  eigenvalues    EBANDS =    -21707.87873910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64375769 eV

  energy without entropy =    -1001.61556946  energy(sigma->0) =    -1001.62966358


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




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


    POTLOK:  cpu time      0.4493: real time      0.4506
    SETDIJ:  cpu time      2.0166: real time      2.0218
    TRIAL :  cpu time      1.9127: real time      1.9181
    CORREC:  cpu time      3.4067: real time      3.4158
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.9511: real time      7.9730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1640976E+00  (-0.1278140E+00)
 number of electron     771.0000061 magnetization      -0.1212837
 augmentation part      163.9721579 magnetization      -0.2613732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64382.94816712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.67921546
  PAW double counting   =     84605.68010555   -92043.89325605
  entropy T*S    EENTRO =        -0.02788294
  eigenvalues    EBANDS =    -21669.58508251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.47966004 eV

  energy without entropy =    -1001.45177710  energy(sigma->0) =    -1001.46571857


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




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


    POTLOK:  cpu time      0.4363: real time      0.4376
    SETDIJ:  cpu time      2.1138: real time      2.1193
    TRIAL :  cpu time      2.0156: real time      2.0213
    CORREC:  cpu time      3.5274: real time      3.5368
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      8.2456: real time      8.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278367E+00  (-0.2986033E-01)
 number of electron     771.0000061 magnetization      -0.2180881
 augmentation part      163.9939836 magnetization      -0.2963171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64361.03660161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.09949163
  PAW double counting   =     84576.75976562   -92008.46060860
  entropy T*S    EENTRO =        -0.02714902
  eigenvalues    EBANDS =    -21697.55737367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.60749672 eV

  energy without entropy =    -1001.58034769  energy(sigma->0) =    -1001.59392220


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




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


    POTLOK:  cpu time      0.4543: real time      0.4557
    SETDIJ:  cpu time      2.1349: real time      2.1405
    TRIAL :  cpu time      1.9435: real time      1.9490
    CORREC:  cpu time      3.5619: real time      3.5717
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      8.2473: real time      8.2702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2982242E-01  (-0.3128335E-03)
 number of electron     771.0000061 magnetization      -0.2151126
 augmentation part      163.9966087 magnetization      -0.2962265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64358.88436125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.18017165
  PAW double counting   =     84570.67882634   -92005.12041827
  entropy T*S    EENTRO =        -0.02717794
  eigenvalues    EBANDS =    -21697.08010142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63731914 eV

  energy without entropy =    -1001.61014119  energy(sigma->0) =    -1001.62373017


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




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


    POTLOK:  cpu time      0.4365: real time      0.4375
    SETDIJ:  cpu time      2.1270: real time      2.1325
    TRIAL :  cpu time      1.9267: real time      1.9321
    CORREC:  cpu time      3.4830: real time      3.4925
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.1249: real time      8.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3229678E-03  (-0.3241982E-03)
 number of electron     771.0000061 magnetization      -0.2168273
 augmentation part      163.9934390 magnetization      -0.2982383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64359.25594202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.17828086
  PAW double counting   =     84572.34188658   -92007.12736306
  entropy T*S    EENTRO =        -0.02716133
  eigenvalues    EBANDS =    -21696.36303936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63764210 eV

  energy without entropy =    -1001.61048078  energy(sigma->0) =    -1001.62406144


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




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


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      2.1098: real time      2.1152
    TRIAL :  cpu time      1.9091: real time      1.9145
    CORREC:  cpu time      3.4485: real time      3.4579
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      8.0704: real time      8.0924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3875217E-03  (-0.3532452E-03)
 number of electron     771.0000061 magnetization      -0.2187008
 augmentation part      163.9897635 magnetization      -0.2991652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64357.96961462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.10708744
  PAW double counting   =     84573.66483636   -92008.36696593
  entropy T*S    EENTRO =        -0.02714302
  eigenvalues    EBANDS =    -21697.66192439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63802963 eV

  energy without entropy =    -1001.61088661  energy(sigma->0) =    -1001.62445812


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




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


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      2.1190: real time      2.1247
    TRIAL :  cpu time      1.9017: real time      1.9068
    CORREC:  cpu time      3.4674: real time      3.4768
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      8.1110: real time      8.1328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4921213E-03  (-0.1209330E-03)
 number of electron     771.0000061 magnetization      -0.2165304
 augmentation part      163.9912563 magnetization      -0.2980097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64356.28790498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.01283004
  PAW double counting   =     84575.83305648   -92010.53297353
  entropy T*S    EENTRO =        -0.02716421
  eigenvalues    EBANDS =    -21699.25209958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63852175 eV

  energy without entropy =    -1001.61135753  energy(sigma->0) =    -1001.62493964


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




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


    POTLOK:  cpu time      0.4405: real time      0.4419
    SETDIJ:  cpu time      2.1324: real time      2.1379
    TRIAL :  cpu time      2.0416: real time      2.0474
    CORREC:  cpu time     14.0805: real time     14.1184
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     18.8483: real time     18.8992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215645E-03  (-0.3763873E-05)
 number of electron     771.0000061 magnetization      -0.2210005
 augmentation part      163.9879597 magnetization      -0.2980675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64356.64088993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.02041938
  PAW double counting   =     84576.61262735   -92011.49810366
  entropy T*S    EENTRO =        -0.02712033
  eigenvalues    EBANDS =    -21698.72124508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63864331 eV

  energy without entropy =    -1001.61152299  energy(sigma->0) =    -1001.62508315


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




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


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      2.1173: real time      2.1230
    TRIAL :  cpu time      1.9786: real time      1.9863
    CORREC:  cpu time      3.5611: real time      3.5723
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      8.2507: real time      8.2772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1751843E-03  (-0.3334371E-03)
 number of electron     771.0000061 magnetization      -0.2170039
 augmentation part      163.9856601 magnetization      -0.2953622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64355.54070057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97276921
  PAW double counting   =     84577.06542926   -92011.87167492
  entropy T*S    EENTRO =        -0.02715961
  eigenvalues    EBANDS =    -21699.85323399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63881850 eV

  energy without entropy =    -1001.61165889  energy(sigma->0) =    -1001.62523869


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




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


    POTLOK:  cpu time      0.4361: real time      0.4374
    SETDIJ:  cpu time      2.1248: real time      2.1302
    TRIAL :  cpu time      1.9242: real time      1.9294
    CORREC:  cpu time      3.5643: real time      3.5736
    CHARGE:  cpu time      0.1514: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      8.2018: real time      8.2242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428723E-03  (-0.3446411E-03)
 number of electron     771.0000061 magnetization      -0.2192109
 augmentation part      163.9805206 magnetization      -0.2968554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64354.44580175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88776921
  PAW double counting   =     84580.63828218   -92015.67395836
  entropy T*S    EENTRO =        -0.02713801
  eigenvalues    EBANDS =    -21700.63390588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63906137 eV

  energy without entropy =    -1001.61192336  energy(sigma->0) =    -1001.62549237


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




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


    POTLOK:  cpu time      0.4411: real time      0.4422
    SETDIJ:  cpu time      2.0961: real time      2.1015
    TRIAL :  cpu time      1.9324: real time      1.9379
    CORREC:  cpu time      3.4782: real time      3.4891
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      8.1045: real time      8.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2585715E-03  (-0.1100445E-03)
 number of electron     771.0000061 magnetization      -0.2193123
 augmentation part      163.9833211 magnetization      -0.2984671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64351.70719549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73357272
  PAW double counting   =     84583.99124220   -92019.02547505
  entropy T*S    EENTRO =        -0.02713701
  eigenvalues    EBANDS =    -21703.22003915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63931994 eV

  energy without entropy =    -1001.61218293  energy(sigma->0) =    -1001.62575144


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      2.1043: real time      2.1097
    TRIAL :  cpu time      2.0062: real time      2.0119
    CORREC:  cpu time     13.8808: real time     13.9181
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time     18.6032: real time     18.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9376081E-04  (-0.2101066E-03)
 number of electron     771.0000061 magnetization      -0.2304319
 augmentation part      163.9965377 magnetization      -0.3070421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64351.34192367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70651109
  PAW double counting   =     84584.96165849   -92020.21695475
  entropy T*S    EENTRO =        -0.02702470
  eigenvalues    EBANDS =    -21703.33728069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63941370 eV

  energy without entropy =    -1001.61238900  energy(sigma->0) =    -1001.62590135


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




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


    POTLOK:  cpu time      0.4994: real time      0.5008
    SETDIJ:  cpu time      2.1081: real time      2.1135
    TRIAL :  cpu time      1.9805: real time      1.9860
    CORREC:  cpu time      3.4824: real time      3.4916
    CHARGE:  cpu time      0.1663: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      8.2375: real time      8.2602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3824745E-03  (-0.4170508E-03)
 number of electron     771.0000061 magnetization      -0.2196759
 augmentation part      163.9979561 magnetization      -0.3019132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64350.60373157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69675504
  PAW double counting   =     84582.95210103   -92018.59177224
  entropy T*S    EENTRO =        -0.02713343
  eigenvalues    EBANDS =    -21703.68107164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63903123 eV

  energy without entropy =    -1001.61189780  energy(sigma->0) =    -1001.62546451


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




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


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      2.0986: real time      2.1041
    TRIAL :  cpu time      1.9189: real time      1.9244
    CORREC:  cpu time      3.4434: real time      3.4525
    CHARGE:  cpu time      0.1514: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      8.0515: real time      8.0732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4058184E-03  (-0.1606173E-03)
 number of electron     771.0000061 magnetization      -0.2207886
 augmentation part      163.9952903 magnetization      -0.3007749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64351.68890546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.72255610
  PAW double counting   =     84584.32978152   -92020.06829232
  entropy T*S    EENTRO =        -0.02712243
  eigenvalues    EBANDS =    -21702.52315631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63943704 eV

  energy without entropy =    -1001.61231462  energy(sigma->0) =    -1001.62587583


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




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


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      2.0999: real time      2.1053
    TRIAL :  cpu time      2.0013: real time      2.0069
    CORREC:  cpu time      3.4757: real time      3.4852
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      8.1717: real time      8.1942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1523044E-03  (-0.5528314E-04)
 number of electron     771.0000061 magnetization      -0.2199116
 augmentation part      163.9950400 magnetization      -0.2994160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64351.44228735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71933062
  PAW double counting   =     84583.64308207   -92019.12383515
  entropy T*S    EENTRO =        -0.02713110
  eigenvalues    EBANDS =    -21703.02446996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63958935 eV

  energy without entropy =    -1001.61245825  energy(sigma->0) =    -1001.62602380


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




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


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      2.0986: real time      2.1040
    TRIAL :  cpu time      1.9115: real time      1.9169
    CORREC:  cpu time      3.5279: real time      3.5373
    CHARGE:  cpu time      0.1557: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      8.1389: real time      8.1611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5519844E-04  (-0.2717431E-04)
 number of electron     771.0000061 magnetization      -0.2197454
 augmentation part      163.9956511 magnetization      -0.2989574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64351.72494110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73399217
  PAW double counting   =     84583.43215489   -92018.85781578
  entropy T*S    EENTRO =        -0.02713274
  eigenvalues    EBANDS =    -21702.81161647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63964455 eV

  energy without entropy =    -1001.61251181  energy(sigma->0) =    -1001.62607818


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




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


    POTLOK:  cpu time      0.4403: real time      0.4414
    SETDIJ:  cpu time      2.1088: real time      2.1145
    TRIAL :  cpu time      1.9434: real time      1.9489
    CORREC:  cpu time      3.4510: real time      3.4602
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      8.1008: real time      8.1230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2729348E-04  (-0.2036925E-04)
 number of electron     771.0000061 magnetization      -0.2212369
 augmentation part      163.9958393 magnetization      -0.2997004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.03923693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75096348
  PAW double counting   =     84583.19340328   -92018.62494884
  entropy T*S    EENTRO =        -0.02711798
  eigenvalues    EBANDS =    -21702.50843293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63967184 eV

  energy without entropy =    -1001.61255386  energy(sigma->0) =    -1001.62611285


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




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


    POTLOK:  cpu time      0.4812: real time      0.4826
    SETDIJ:  cpu time      2.1015: real time      2.1069
    TRIAL :  cpu time      1.9346: real time      1.9400
    CORREC:  cpu time      3.4567: real time      3.4659
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      8.1310: real time      8.1529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2151121E-04  (-0.2691414E-04)
 number of electron     771.0000061 magnetization      -0.2196809
 augmentation part      163.9973837 magnetization      -0.2994332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.02160083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75574446
  PAW double counting   =     84582.76445596   -92018.16268081
  entropy T*S    EENTRO =        -0.02713338
  eigenvalues    EBANDS =    -21702.56420700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63969335 eV

  energy without entropy =    -1001.61255997  energy(sigma->0) =    -1001.62612666


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




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


    POTLOK:  cpu time      0.4436: real time      0.4449
    SETDIJ:  cpu time      2.1124: real time      2.1179
    TRIAL :  cpu time      1.9119: real time      1.9174
    CORREC:  cpu time      3.4493: real time      3.4585
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      8.0715: real time      8.0939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2609102E-04  (-0.1024666E-04)
 number of electron     771.0000061 magnetization      -0.2208229
 augmentation part      163.9973700 magnetization      -0.2997772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.43516839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.77378367
  PAW double counting   =     84582.68555795   -92018.12823884
  entropy T*S    EENTRO =        -0.02712209
  eigenvalues    EBANDS =    -21702.12423330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63971944 eV

  energy without entropy =    -1001.61259736  energy(sigma->0) =    -1001.62615840


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




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


    POTLOK:  cpu time      0.4473: real time      0.4487
    SETDIJ:  cpu time      2.2868: real time      2.2927
    TRIAL :  cpu time      2.1545: real time      2.1604
    CORREC:  cpu time      3.4621: real time      3.4717
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.5079: real time      8.5314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9701165E-05  (-0.1153994E-04)
 number of electron     771.0000061 magnetization      -0.2200213
 augmentation part      163.9981637 magnetization      -0.2994154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.37365191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.77490591
  PAW double counting   =     84582.40347863   -92017.81761953
  entropy T*S    EENTRO =        -0.02713002
  eigenvalues    EBANDS =    -21702.21543301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63972914 eV

  energy without entropy =    -1001.61259913  energy(sigma->0) =    -1001.62616414


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




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


    POTLOK:  cpu time      0.4760: real time      0.4772
    SETDIJ:  cpu time      2.1104: real time      2.1159
    TRIAL :  cpu time      1.9707: real time      1.9762
    CORREC:  cpu time      3.5349: real time      3.5442
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      8.2526: real time      8.2744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019737E-04  (-0.6234883E-05)
 number of electron     771.0000061 magnetization      -0.2199483
 augmentation part      163.9985162 magnetization      -0.2993941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.56851335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78356276
  PAW double counting   =     84582.35284046   -92017.78409674
  entropy T*S    EENTRO =        -0.02713074
  eigenvalues    EBANDS =    -21702.01211530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63973934 eV

  energy without entropy =    -1001.61260860  energy(sigma->0) =    -1001.62617397


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




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


    POTLOK:  cpu time      0.4410: real time      0.4423
    SETDIJ:  cpu time      2.1149: real time      2.1203
    TRIAL :  cpu time      1.9550: real time      1.9604
    CORREC:  cpu time      3.4644: real time      3.4736
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      8.1395: real time      8.1618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6673246E-05  (-0.4208552E-05)
 number of electron     771.0000061 magnetization      -0.2199521
 augmentation part      163.9988516 magnetization      -0.2993959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.63652005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78735805
  PAW double counting   =     84582.27509721   -92017.70760130
  entropy T*S    EENTRO =        -0.02713070
  eigenvalues    EBANDS =    -21701.94666202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63974602 eV

  energy without entropy =    -1001.61261531  energy(sigma->0) =    -1001.62618066


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




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


    POTLOK:  cpu time      0.4535: real time      0.4548
    SETDIJ:  cpu time      2.1068: real time      2.1122
    TRIAL :  cpu time      1.9130: real time      1.9184
    CORREC:  cpu time      3.4669: real time      3.4761
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      8.0958: real time      8.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4392059E-05  (-0.3560679E-05)
 number of electron     771.0000061 magnetization      -0.2198874
 augmentation part      163.9991686 magnetization      -0.2993737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.69275465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79071393
  PAW double counting   =     84582.20047981   -92017.63554258
  entropy T*S    EENTRO =        -0.02713134
  eigenvalues    EBANDS =    -21701.89122906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63975041 eV

  energy without entropy =    -1001.61261907  energy(sigma->0) =    -1001.62618474


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




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


    POTLOK:  cpu time      0.4971: real time      0.4986
    SETDIJ:  cpu time      2.0945: real time      2.0999
    TRIAL :  cpu time      1.9081: real time      1.9135
    CORREC:  cpu time      3.5416: real time      3.5514
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      8.2122: real time      8.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3567300E-05  (-0.3163770E-05)
 number of electron     771.0000061 magnetization      -0.2199238
 augmentation part      163.9994516 magnetization      -0.2993881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.74708178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79371231
  PAW double counting   =     84582.14625055   -92017.58417112
  entropy T*S    EENTRO =        -0.02713098
  eigenvalues    EBANDS =    -21701.83704543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63975397 eV

  energy without entropy =    -1001.61262299  energy(sigma->0) =    -1001.62618848


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




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


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      2.1119: real time      2.1174
    TRIAL :  cpu time      1.9268: real time      1.9322
    CORREC:  cpu time      3.4414: real time      3.4509
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.0750: real time      8.0974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3125620E-05  (-0.2686980E-05)
 number of electron     771.0000061 magnetization      -0.2197910
 augmentation part      163.9997626 magnetization      -0.2993436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.78714329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79625598
  PAW double counting   =     84582.08434389   -92017.52345549
  entropy T*S    EENTRO =        -0.02713229
  eigenvalues    EBANDS =    -21701.79834006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63975710 eV

  energy without entropy =    -1001.61262481  energy(sigma->0) =    -1001.62619095


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




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


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      2.1050: real time      2.1105
    TRIAL :  cpu time      1.9504: real time      1.9559
    CORREC:  cpu time      3.4902: real time      3.4999
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      8.1425: real time      8.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2487694E-05  (-0.2414900E-05)
 number of electron     771.0000061 magnetization      -0.2199643
 augmentation part      163.9999498 magnetization      -0.2994032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.84048276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79888233
  PAW double counting   =     84582.05944421   -92017.50433829
  entropy T*S    EENTRO =        -0.02713058
  eigenvalues    EBANDS =    -21701.74184563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63975959 eV

  energy without entropy =    -1001.61262901  energy(sigma->0) =    -1001.62619430


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




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


    POTLOK:  cpu time      0.4407: real time      0.4418
    SETDIJ:  cpu time      2.1129: real time      2.1186
    TRIAL :  cpu time      1.9625: real time      1.9678
    CORREC:  cpu time      3.5387: real time      3.5476
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      8.2102: real time      8.2318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2173576E-05  (-0.1912735E-05)
 number of electron     771.0000061 magnetization      -0.2196556
 augmentation part      164.0002573 magnetization      -0.2992962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.85380107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80042463
  PAW double counting   =     84581.98964927   -92017.43125236
  entropy T*S    EENTRO =        -0.02713363
  eigenvalues    EBANDS =    -21701.73336450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976176 eV

  energy without entropy =    -1001.61262813  energy(sigma->0) =    -1001.62619495


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




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


    POTLOK:  cpu time      0.4685: real time      0.4698
    SETDIJ:  cpu time      2.1064: real time      2.1119
    TRIAL :  cpu time      2.0535: real time      2.0592
    CORREC:  cpu time      3.4607: real time      3.4698
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      8.2438: real time      8.2662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440494E-05  (-0.1747268E-05)
 number of electron     771.0000061 magnetization      -0.2200142
 augmentation part      164.0002916 magnetization      -0.2994152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.91706411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80287278
  PAW double counting   =     84582.01203337   -92017.46520259
  entropy T*S    EENTRO =        -0.02713009
  eigenvalues    EBANDS =    -21701.66098187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976320 eV

  energy without entropy =    -1001.61263311  energy(sigma->0) =    -1001.62619816


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




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


    POTLOK:  cpu time      0.4799: real time      0.4813
    SETDIJ:  cpu time      2.1080: real time      2.1134
    TRIAL :  cpu time      1.9349: real time      1.9404
    CORREC:  cpu time      3.4578: real time      3.4669
    CHARGE:  cpu time      0.1691: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      8.1505: real time      8.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316032E-05  (-0.1415529E-05)
 number of electron     771.0000061 magnetization      -0.2196171
 augmentation part      164.0005637 magnetization      -0.2992761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.89498193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80311051
  PAW double counting   =     84581.92506235   -92017.36826952
  entropy T*S    EENTRO =        -0.02713401
  eigenvalues    EBANDS =    -21701.69326868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976452 eV

  energy without entropy =    -1001.61263051  energy(sigma->0) =    -1001.62619752


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




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


    POTLOK:  cpu time      0.4409: real time      0.4419
    SETDIJ:  cpu time      2.0992: real time      2.1046
    TRIAL :  cpu time      1.9439: real time      1.9494
    CORREC:  cpu time      3.4426: real time      3.4521
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      8.0803: real time      8.1027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9150390E-06  (-0.1396073E-05)
 number of electron     771.0000061 magnetization      -0.2199822
 augmentation part      164.0005710 magnetization      -0.2993971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.95902154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80524367
  PAW double counting   =     84581.97194709   -92017.42877406
  entropy T*S    EENTRO =        -0.02713040
  eigenvalues    EBANDS =    -21701.61773944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976543 eV

  energy without entropy =    -1001.61263503  energy(sigma->0) =    -1001.62620023


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




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


    POTLOK:  cpu time      0.4411: real time      0.4421
    SETDIJ:  cpu time      2.1073: real time      2.1128
    TRIAL :  cpu time      1.9762: real time      1.9819
    CORREC:  cpu time      3.5026: real time      3.5122
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      8.1854: real time      8.2076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055610E-05  (-0.1146236E-05)
 number of electron     771.0000061 magnetization      -0.2196143
 augmentation part      164.0008083 magnetization      -0.2992670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.93249971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80522154
  PAW double counting   =     84581.88971129   -92017.33688438
  entropy T*S    EENTRO =        -0.02713403
  eigenvalues    EBANDS =    -21701.65389767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976649 eV

  energy without entropy =    -1001.61263246  energy(sigma->0) =    -1001.62619947


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




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


    POTLOK:  cpu time      0.4875: real time      0.4886
    SETDIJ:  cpu time      2.1043: real time      2.1100
    TRIAL :  cpu time      1.9594: real time      1.9679
    CORREC:  cpu time      3.5061: real time      3.5153
    CHARGE:  cpu time      0.1610: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.2190: real time      8.2444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7594208E-06  (-0.1172878E-05)
 number of electron     771.0000061 magnetization      -0.2199447
 augmentation part      164.0008210 magnetization      -0.2993773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.98878138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80704027
  PAW double counting   =     84581.93374164   -92017.39302435
  entropy T*S    EENTRO =        -0.02713077
  eigenvalues    EBANDS =    -21701.58732222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976725 eV

  energy without entropy =    -1001.61263647  energy(sigma->0) =    -1001.62620186


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




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


    POTLOK:  cpu time      0.4485: real time      0.4498
    SETDIJ:  cpu time      2.1038: real time      2.1092
    TRIAL :  cpu time      1.9372: real time      1.9428
    CORREC:  cpu time      3.4877: real time      3.4970
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      8.1461: real time      8.1685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9388896E-06  (-0.9360620E-06)
 number of electron     771.0000061 magnetization      -0.2196193
 augmentation part      164.0010303 magnetization      -0.2992622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.96449246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80699047
  PAW double counting   =     84581.86039289   -92017.31159107
  entropy T*S    EENTRO =        -0.02713398
  eigenvalues    EBANDS =    -21701.61965009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976819 eV

  energy without entropy =    -1001.61263420  energy(sigma->0) =    -1001.62620119


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




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


    POTLOK:  cpu time      0.4716: real time      0.4731
    SETDIJ:  cpu time      2.1117: real time      2.1173
    TRIAL :  cpu time      1.9193: real time      1.9249
    CORREC:  cpu time      3.4727: real time      3.4818
    CHARGE:  cpu time      0.1550: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.1311: real time      8.1538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6210757E-06  (-0.9938721E-06)
 number of electron     771.0000061 magnetization      -0.2199047
 augmentation part      164.0010563 magnetization      -0.2993588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.01273087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80851894
  PAW double counting   =     84581.89947931   -92017.36134734
  entropy T*S    EENTRO =        -0.02713117
  eigenvalues    EBANDS =    -21701.56226770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976881 eV

  energy without entropy =    -1001.61263764  energy(sigma->0) =    -1001.62620322


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




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


    POTLOK:  cpu time      0.5016: real time      0.5028
    SETDIJ:  cpu time      2.1158: real time      2.1213
    TRIAL :  cpu time      1.9551: real time      1.9606
    CORREC:  cpu time      3.5710: real time      3.5809
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      8.3115: real time      8.3345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8253555E-06  (-0.7811499E-06)
 number of electron     771.0000061 magnetization      -0.2196223
 augmentation part      164.0012472 magnetization      -0.2992594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64352.99171081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80846979
  PAW double counting   =     84581.83604748   -92017.29151901
  entropy T*S    EENTRO =        -0.02713396
  eigenvalues    EBANDS =    -21701.58963877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63976963 eV

  energy without entropy =    -1001.61263568  energy(sigma->0) =    -1001.62620266


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




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


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      2.1015: real time      2.1070
    TRIAL :  cpu time      1.9226: real time      1.9280
    CORREC:  cpu time      3.4369: real time      3.4463
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.0620: real time      8.0839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5253241E-06  (-0.8246007E-06)
 number of electron     771.0000061 magnetization      -0.2198617
 augmentation part      164.0012831 magnetization      -0.2993408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.03295276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80976216
  PAW double counting   =     84581.87003383   -92017.33508145
  entropy T*S    EENTRO =        -0.02713159
  eigenvalues    EBANDS =    -21701.54011083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977016 eV

  energy without entropy =    -1001.61263856  energy(sigma->0) =    -1001.62620436


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




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


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      2.1009: real time      2.1063
    TRIAL :  cpu time      1.9444: real time      1.9498
    CORREC:  cpu time      3.4919: real time      3.5015
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      8.1355: real time      8.1576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6830815E-06  (-0.6377625E-06)
 number of electron     771.0000061 magnetization      -0.2196342
 augmentation part      164.0014519 magnetization      -0.2992607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.01492080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80969712
  PAW double counting   =     84581.81694917   -92017.27709567
  entropy T*S    EENTRO =        -0.02713384
  eigenvalues    EBANDS =    -21701.56298190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977084 eV

  energy without entropy =    -1001.61263700  energy(sigma->0) =    -1001.62620392


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




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


    POTLOK:  cpu time      0.4452: real time      0.4466
    SETDIJ:  cpu time      2.1058: real time      2.1113
    TRIAL :  cpu time      1.9280: real time      1.9334
    CORREC:  cpu time      3.5241: real time      3.5334
    CHARGE:  cpu time      0.1562: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      8.1601: real time      8.1825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4121539E-06  (-0.6475210E-06)
 number of electron     771.0000061 magnetization      -0.2198066
 augmentation part      164.0014974 magnetization      -0.2993189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.04828998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81074616
  PAW double counting   =     84581.84408142   -92017.31241035
  entropy T*S    EENTRO =        -0.02713214
  eigenvalues    EBANDS =    -21701.52247751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977125 eV

  energy without entropy =    -1001.61263912  energy(sigma->0) =    -1001.62620519


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




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


    POTLOK:  cpu time      0.4473: real time      0.4486
    SETDIJ:  cpu time      2.1056: real time      2.1111
    TRIAL :  cpu time      1.9534: real time      1.9589
    CORREC:  cpu time      3.4739: real time      3.4832
    CHARGE:  cpu time      0.1540: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      8.1352: real time      8.1573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4924950E-06  (-0.5145971E-06)
 number of electron     771.0000061 magnetization      -0.2196559
 augmentation part      164.0016370 magnetization      -0.2992652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.03581395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81073268
  PAW double counting   =     84581.80485447   -92017.27007130
  entropy T*S    EENTRO =        -0.02713362
  eigenvalues    EBANDS =    -21701.53805436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977175 eV

  energy without entropy =    -1001.61263812  energy(sigma->0) =    -1001.62620493


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




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


    POTLOK:  cpu time      0.4866: real time      0.4880
    SETDIJ:  cpu time      2.1050: real time      2.1105
    TRIAL :  cpu time      1.9503: real time      1.9558
    CORREC:  cpu time      3.4566: real time      3.4657
    CHARGE:  cpu time      0.1711: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      8.1705: real time      8.1931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3002060E-06  (-0.5017689E-06)
 number of electron     771.0000061 magnetization      -0.2197530
 augmentation part      164.0016922 magnetization      -0.2992969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.05958780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81152447
  PAW double counting   =     84581.82131070   -92017.29267614
  entropy T*S    EENTRO =        -0.02713267
  eigenvalues    EBANDS =    -21701.50892250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977205 eV

  energy without entropy =    -1001.61263938  energy(sigma->0) =    -1001.62620571


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




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


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      2.1033: real time      2.1088
    TRIAL :  cpu time      1.9284: real time      1.9339
    CORREC:  cpu time      3.4566: real time      3.4662
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.0919: real time      8.1141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117020E-06  (-0.4446563E-06)
 number of electron     771.0000061 magnetization      -0.2196750
 augmentation part      164.0018055 magnetization      -0.2992685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.05415833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81162095
  PAW double counting   =     84581.79665763   -92017.26670542
  entropy T*S    EENTRO =        -0.02713344
  eigenvalues    EBANDS =    -21701.51576736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977236 eV

  energy without entropy =    -1001.61263892  energy(sigma->0) =    -1001.62620564


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




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


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      2.2042: real time      2.2099
    TRIAL :  cpu time      2.0624: real time      2.0681
    CORREC:  cpu time      3.4649: real time      3.4743
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      8.3481: real time      8.3710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304005E-06  (-0.4328795E-06)
 number of electron     771.0000061 magnetization      -0.2197191
 augmentation part      164.0018698 magnetization      -0.2992819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.06953171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81220952
  PAW double counting   =     84581.80269480   -92017.27693598
  entropy T*S    EENTRO =        -0.02713300
  eigenvalues    EBANDS =    -21701.49678862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977259 eV

  energy without entropy =    -1001.61263959  energy(sigma->0) =    -1001.62620609


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




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


    POTLOK:  cpu time      0.5164: real time      0.5179
    SETDIJ:  cpu time      2.0935: real time      2.0989
    TRIAL :  cpu time      1.9684: real time      1.9741
    CORREC:  cpu time      3.5131: real time      3.5224
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      8.2527: real time      8.2754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253655E-06  (-0.4353281E-06)
 number of electron     771.0000061 magnetization      -0.2196775
 augmentation part      164.0019745 magnetization      -0.2992663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.06946534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81241008
  PAW double counting   =     84581.78794459   -92017.26211379
  entropy T*S    EENTRO =        -0.02713341
  eigenvalues    EBANDS =    -21701.49712820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977281 eV

  energy without entropy =    -1001.61263940  energy(sigma->0) =    -1001.62620611


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




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


    POTLOK:  cpu time      0.4429: real time      0.4442
    SETDIJ:  cpu time      2.1086: real time      2.1141
    TRIAL :  cpu time      2.0007: real time      2.0063
    CORREC:  cpu time      3.4916: real time      3.5017
    CHARGE:  cpu time      0.1590: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      8.2039: real time      8.2273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2490269E-06  (-0.4306243E-06)
 number of electron     771.0000061 magnetization      -0.2197019
 augmentation part      164.0020479 magnetization      -0.2992731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.08089107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81291503
  PAW double counting   =     84581.78865864   -92017.26611129
  entropy T*S    EENTRO =        -0.02713317
  eigenvalues    EBANDS =    -21701.48292380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977306 eV

  energy without entropy =    -1001.61263989  energy(sigma->0) =    -1001.62620648


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




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


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      2.1079: real time      2.1134
    TRIAL :  cpu time      1.9288: real time      1.9342
    CORREC:  cpu time      3.5737: real time      3.5835
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      8.2425: real time      8.2647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2596935E-06  (-0.4546826E-06)
 number of electron     771.0000061 magnetization      -0.2196658
 augmentation part      164.0021610 magnetization      -0.2992598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.08300684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81316824
  PAW double counting   =     84581.77750433   -92017.25541048
  entropy T*S    EENTRO =        -0.02713353
  eigenvalues    EBANDS =    -21701.48060825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977332 eV

  energy without entropy =    -1001.61263980  energy(sigma->0) =    -1001.62620656


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




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


    POTLOK:  cpu time      0.4824: real time      0.4836
    SETDIJ:  cpu time      2.1099: real time      2.1154
    TRIAL :  cpu time      1.9152: real time      1.9206
    CORREC:  cpu time      3.5637: real time      3.5735
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      8.2340: real time      8.2565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3362220E-06  (-0.4061863E-06)
 number of electron     771.0000061 magnetization      -0.2196929
 augmentation part      164.0022272 magnetization      -0.2992677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.09448388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81369372
  PAW double counting   =     84581.77791678   -92017.25936903
  entropy T*S    EENTRO =        -0.02713326
  eigenvalues    EBANDS =    -21701.46611056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977366 eV

  energy without entropy =    -1001.61264040  energy(sigma->0) =    -1001.62620703


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




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


    POTLOK:  cpu time      0.4648: real time      0.4662
    SETDIJ:  cpu time      2.1105: real time      2.1160
    TRIAL :  cpu time      1.9294: real time      1.9349
    CORREC:  cpu time      3.4503: real time      3.4595
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      8.1078: real time      8.1299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2746237E-06  (-0.4111661E-06)
 number of electron     771.0000061 magnetization      -0.2196472
 augmentation part      164.0023435 magnetization      -0.2992518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.09517048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81388442
  PAW double counting   =     84581.76674222   -92017.24815668
  entropy T*S    EENTRO =        -0.02713371
  eigenvalues    EBANDS =    -21701.46565301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977393 eV

  energy without entropy =    -1001.61264022  energy(sigma->0) =    -1001.62620708


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




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


    POTLOK:  cpu time      0.4419: real time      0.4432
    SETDIJ:  cpu time      2.1113: real time      2.1167
    TRIAL :  cpu time      1.9624: real time      1.9682
    CORREC:  cpu time      3.5907: real time      3.6028
    CHARGE:  cpu time      0.1541: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      8.2616: real time      8.2870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3295281E-06  (-0.3113681E-06)
 number of electron     771.0000061 magnetization      -0.2196865
 augmentation part      164.0023824 magnetization      -0.2992641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.10785428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81442191
  PAW double counting   =     84581.77078268   -92017.25654144
  entropy T*S    EENTRO =        -0.02713332
  eigenvalues    EBANDS =    -21701.44916227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977426 eV

  energy without entropy =    -1001.61264094  energy(sigma->0) =    -1001.62620760


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




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


    POTLOK:  cpu time      0.4433: real time      0.4443
    SETDIJ:  cpu time      2.1212: real time      2.1267
    TRIAL :  cpu time      1.9703: real time      1.9758
    CORREC:  cpu time      3.5802: real time      3.5900
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      8.2723: real time      8.2949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1746084E-06  (-0.3326451E-06)
 number of electron     771.0000061 magnetization      -0.2196345
 augmentation part      164.0024901 magnetization      -0.2992466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.10456968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81444045
  PAW double counting   =     84581.75858316   -92017.24315851
  entropy T*S    EENTRO =        -0.02713383
  eigenvalues    EBANDS =    -21701.45364937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977444 eV

  energy without entropy =    -1001.61264060  energy(sigma->0) =    -1001.62620752


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




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


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      2.1112: real time      2.1167
    TRIAL :  cpu time      1.9851: real time      1.9910
    CORREC:  cpu time      3.4770: real time      3.4866
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      8.1733: real time      8.1961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2584857E-06  (-0.2455783E-06)
 number of electron     771.0000061 magnetization      -0.2196771
 augmentation part      164.0025181 magnetization      -0.2992603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.11688911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81491768
  PAW double counting   =     84581.76538833   -92017.25456166
  entropy T*S    EENTRO =        -0.02713342
  eigenvalues    EBANDS =    -21701.43720894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977470 eV

  energy without entropy =    -1001.61264128  energy(sigma->0) =    -1001.62620799


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




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


    POTLOK:  cpu time      0.4846: real time      0.4861
    SETDIJ:  cpu time      2.1098: real time      2.1153
    TRIAL :  cpu time      2.1180: real time      2.1240
    CORREC:  cpu time      3.5102: real time      3.5195
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      8.3764: real time      8.3995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180888E-06  (-0.2836115E-06)
 number of electron     771.0000061 magnetization      -0.2196313
 augmentation part      164.0026165 magnetization      -0.2992453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.11209889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81485792
  PAW double counting   =     84581.75358628   -92017.24141497
  entropy T*S    EENTRO =        -0.02713387
  eigenvalues    EBANDS =    -21701.44328458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977481 eV

  energy without entropy =    -1001.61264095  energy(sigma->0) =    -1001.62620788


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




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


    POTLOK:  cpu time      0.4953: real time      0.4965
    SETDIJ:  cpu time      2.1160: real time      2.1216
    TRIAL :  cpu time      1.9561: real time      1.9617
    CORREC:  cpu time      3.4684: real time      3.4778
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      8.1903: real time      8.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2215675E-06  (-0.2250465E-06)
 number of electron     771.0000061 magnetization      -0.2196685
 augmentation part      164.0026503 magnetization      -0.2992574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12218033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81523404
  PAW double counting   =     84581.75961413   -92017.25162540
  entropy T*S    EENTRO =        -0.02713350
  eigenvalues    EBANDS =    -21701.42939647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977504 eV

  energy without entropy =    -1001.61264154  energy(sigma->0) =    -1001.62620829


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




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


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      2.1273: real time      2.1328
    TRIAL :  cpu time      2.0150: real time      2.0213
    CORREC:  cpu time      3.5087: real time      3.5183
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      8.2605: real time      8.2837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235603E-06  (-0.2642189E-06)
 number of electron     771.0000061 magnetization      -0.2196269
 augmentation part      164.0027490 magnetization      -0.2992437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.11780057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81516954
  PAW double counting   =     84581.74915359   -92017.24033525
  entropy T*S    EENTRO =        -0.02713391
  eigenvalues    EBANDS =    -21701.43454182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977516 eV

  energy without entropy =    -1001.61264125  energy(sigma->0) =    -1001.62620820


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




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


    POTLOK:  cpu time      0.5025: real time      0.5039
    SETDIJ:  cpu time      2.1054: real time      2.1109
    TRIAL :  cpu time      2.0280: real time      2.0337
    CORREC:  cpu time      3.5551: real time      3.5650
    CHARGE:  cpu time      0.1529: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      8.3450: real time      8.3679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2209999E-06  (-0.2076301E-06)
 number of electron     771.0000061 magnetization      -0.2196624
 augmentation part      164.0027842 magnetization      -0.2992553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12657853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81548790
  PAW double counting   =     84581.75450387   -92017.24984141
  entropy T*S    EENTRO =        -0.02713356
  eigenvalues    EBANDS =    -21701.42192614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977538 eV

  energy without entropy =    -1001.61264182  energy(sigma->0) =    -1001.62620860


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




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


    POTLOK:  cpu time      0.4487: real time      0.4500
    SETDIJ:  cpu time      2.1148: real time      2.1203
    TRIAL :  cpu time      2.0424: real time      2.0482
    CORREC:  cpu time      3.4960: real time      3.5057
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      8.2559: real time      8.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234584E-06  (-0.2536626E-06)
 number of electron     771.0000061 magnetization      -0.2196200
 augmentation part      164.0028867 magnetization      -0.2992414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12190979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81539864
  PAW double counting   =     84581.74447130   -92017.23914488
  entropy T*S    EENTRO =        -0.02713398
  eigenvalues    EBANDS =    -21701.42717005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977550 eV

  energy without entropy =    -1001.61264153  energy(sigma->0) =    -1001.62620851


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




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


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      2.1193: real time      2.1248
    TRIAL :  cpu time      1.9553: real time      1.9608
    CORREC:  cpu time      3.5793: real time      3.5892
    CHARGE:  cpu time      0.1806: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      8.2890: real time      8.3121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326560E-06  (-0.1859066E-06)
 number of electron     771.0000061 magnetization      -0.2196587
 augmentation part      164.0029172 magnetization      -0.2992539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13034164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81569147
  PAW double counting   =     84581.75005506   -92017.24912619
  entropy T*S    EENTRO =        -0.02713360
  eigenvalues    EBANDS =    -21701.41463330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977574 eV

  energy without entropy =    -1001.61264214  energy(sigma->0) =    -1001.62620894


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




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


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      2.1131: real time      2.1188
    TRIAL :  cpu time      1.9498: real time      1.9553
    CORREC:  cpu time      3.5845: real time      3.5940
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.2503: real time      8.2729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149892E-06  (-0.2316250E-06)
 number of electron     771.0000061 magnetization      -0.2196131
 augmentation part      164.0030182 magnetization      -0.2992390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12469957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81555993
  PAW double counting   =     84581.73963121   -92017.23784959
  entropy T*S    EENTRO =        -0.02713405
  eigenvalues    EBANDS =    -21701.42099707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977585 eV

  energy without entropy =    -1001.61264181  energy(sigma->0) =    -1001.62620883


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




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


    POTLOK:  cpu time      0.4473: real time      0.4486
    SETDIJ:  cpu time      2.1032: real time      2.1087
    TRIAL :  cpu time      1.9150: real time      1.9204
    CORREC:  cpu time      3.4863: real time      3.4948
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.1051: real time      8.1264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2234738E-06  (-0.1607300E-06)
 number of electron     771.0000061 magnetization      -0.2196549
 augmentation part      164.0030419 magnetization      -0.2992525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13303643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81583284
  PAW double counting   =     84581.74602679   -92017.24874517
  entropy T*S    EENTRO =        -0.02713363
  eigenvalues    EBANDS =    -21701.40843290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977608 eV

  energy without entropy =    -1001.61264244  energy(sigma->0) =    -1001.62620926


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




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


    POTLOK:  cpu time      0.4639: real time      0.4653
    SETDIJ:  cpu time      2.1060: real time      2.1115
    TRIAL :  cpu time      1.9421: real time      1.9476
    CORREC:  cpu time      3.5273: real time      3.5366
    CHARGE:  cpu time      0.1530: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      8.1935: real time      8.2158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9905489E-07  (-0.1990009E-06)
 number of electron     771.0000061 magnetization      -0.2196113
 augmentation part      164.0031326 magnetization      -0.2992381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12671308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81567281
  PAW double counting   =     84581.73543879   -92017.23712116
  entropy T*S    EENTRO =        -0.02713406
  eigenvalues    EBANDS =    -21701.41563275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977617 eV

  energy without entropy =    -1001.61264211  energy(sigma->0) =    -1001.62620914


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




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


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      2.1141: real time      2.1196
    TRIAL :  cpu time      1.9803: real time      1.9858
    CORREC:  cpu time      3.5212: real time      3.5304
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      8.2273: real time      8.2491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909648E-06  (-0.1391554E-06)
 number of electron     771.0000061 magnetization      -0.2196490
 augmentation part      164.0031545 magnetization      -0.2992502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13415267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81590502
  PAW double counting   =     84581.74170453   -92017.24749608
  entropy T*S    EENTRO =        -0.02713369
  eigenvalues    EBANDS =    -21701.40431595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977637 eV

  energy without entropy =    -1001.61264267  energy(sigma->0) =    -1001.62620952


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




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


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      2.0993: real time      2.1048
    TRIAL :  cpu time      1.9591: real time      1.9646
    CORREC:  cpu time      3.5038: real time      3.5134
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      8.1620: real time      8.1844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8376082E-07  (-0.1726811E-06)
 number of electron     771.0000061 magnetization      -0.2196141
 augmentation part      164.0032335 magnetization      -0.2992385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12843845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81575811
  PAW double counting   =     84581.73231468   -92017.23726639
  entropy T*S    EENTRO =        -0.02713404
  eigenvalues    EBANDS =    -21701.41072355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977645 eV

  energy without entropy =    -1001.61264241  energy(sigma->0) =    -1001.62620943


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




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


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      2.1005: real time      2.1059
    TRIAL :  cpu time      1.9185: real time      1.9236
    CORREC:  cpu time      3.4900: real time      3.4992
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      8.1105: real time      8.1321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1619628E-06  (-0.1278316E-06)
 number of electron     771.0000061 magnetization      -0.2196431
 augmentation part      164.0032590 magnetization      -0.2992475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13423312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81593671
  PAW double counting   =     84581.73703760   -92017.24546841
  entropy T*S    EENTRO =        -0.02713375
  eigenvalues    EBANDS =    -21701.40162819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977661 eV

  energy without entropy =    -1001.61264286  energy(sigma->0) =    -1001.62620974


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




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


    POTLOK:  cpu time      0.4858: real time      0.4875
    SETDIJ:  cpu time      2.1100: real time      2.1154
    TRIAL :  cpu time      1.9159: real time      1.9213
    CORREC:  cpu time      3.4615: real time      3.4707
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      8.1327: real time      8.1553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7860945E-07  (-0.1607029E-06)
 number of electron     771.0000061 magnetization      -0.2196162
 augmentation part      164.0033331 magnetization      -0.2992381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12975482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81582097
  PAW double counting   =     84581.72941986   -92017.23743920
  entropy T*S    EENTRO =        -0.02713402
  eigenvalues    EBANDS =    -21701.40640260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977669 eV

  energy without entropy =    -1001.61264267  energy(sigma->0) =    -1001.62620968


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




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


    POTLOK:  cpu time      0.4823: real time      0.4837
    SETDIJ:  cpu time      2.1083: real time      2.1137
    TRIAL :  cpu time      1.9789: real time      1.9844
    CORREC:  cpu time      3.5566: real time      3.5659
    CHARGE:  cpu time      0.1568: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      8.2840: real time      8.3065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1501321E-06  (-0.1255423E-06)
 number of electron     771.0000061 magnetization      -0.2196396
 augmentation part      164.0033629 magnetization      -0.2992451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13429983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81596276
  PAW double counting   =     84581.73264529   -92017.24379942
  entropy T*S    EENTRO =        -0.02713378
  eigenvalues    EBANDS =    -21701.39886448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977684 eV

  energy without entropy =    -1001.61264305  energy(sigma->0) =    -1001.62620995


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




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


    POTLOK:  cpu time      0.4906: real time      0.4917
    SETDIJ:  cpu time      2.1074: real time      2.1128
    TRIAL :  cpu time      1.9644: real time      1.9699
    CORREC:  cpu time      3.5370: real time      3.5467
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      8.2524: real time      8.2747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8342613E-07  (-0.1699012E-06)
 number of electron     771.0000061 magnetization      -0.2196127
 augmentation part      164.0034452 magnetization      -0.2992354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13042920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81585896
  PAW double counting   =     84581.72589414   -92017.23691602
  entropy T*S    EENTRO =        -0.02713405
  eigenvalues    EBANDS =    -21701.40276387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977692 eV

  energy without entropy =    -1001.61264287  energy(sigma->0) =    -1001.62620990


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




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


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      2.0966: real time      2.1020
    TRIAL :  cpu time      1.9599: real time      1.9655
    CORREC:  cpu time      3.4816: real time      3.4912
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      8.1398: real time      8.1624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1766166E-06  (-0.1245108E-06)
 number of electron     771.0000061 magnetization      -0.2196406
 augmentation part      164.0034731 magnetization      -0.2992435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13497489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81599894
  PAW double counting   =     84581.72891362   -92017.24340851
  entropy T*S    EENTRO =        -0.02713377
  eigenvalues    EBANDS =    -21701.39488505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977710 eV

  energy without entropy =    -1001.61264333  energy(sigma->0) =    -1001.62621021


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




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


    POTLOK:  cpu time      0.4498: real time      0.4512
    SETDIJ:  cpu time      2.1012: real time      2.1066
    TRIAL :  cpu time      1.9595: real time      1.9650
    CORREC:  cpu time      3.6068: real time      3.6163
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      8.2721: real time      8.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9221549E-07  (-0.1995700E-06)
 number of electron     771.0000061 magnetization      -0.2195963
 augmentation part      164.0035813 magnetization      -0.2992275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13001008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81585638
  PAW double counting   =     84581.72098291   -92017.23506520
  entropy T*S    EENTRO =        -0.02713421
  eigenvalues    EBANDS =    -21701.40012027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977719 eV

  energy without entropy =    -1001.61264298  energy(sigma->0) =    -1001.62621009


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




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


    POTLOK:  cpu time      0.4493: real time      0.4506
    SETDIJ:  cpu time      2.1119: real time      2.1174
    TRIAL :  cpu time      1.9536: real time      1.9589
    CORREC:  cpu time      3.5375: real time      3.5469
    CHARGE:  cpu time      0.1880: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time      8.2410: real time      8.2640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427550E-06  (-0.1114330E-06)
 number of electron     771.0000061 magnetization      -0.2196472
 augmentation part      164.0035895 magnetization      -0.2992430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13711655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81606124
  PAW double counting   =     84581.72701124   -92017.24604996
  entropy T*S    EENTRO =        -0.02713371
  eigenvalues    EBANDS =    -21701.38826203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977743 eV

  energy without entropy =    -1001.61264372  energy(sigma->0) =    -1001.62621058


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




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


    POTLOK:  cpu time      0.4795: real time      0.4807
    SETDIJ:  cpu time      2.1072: real time      2.1128
    TRIAL :  cpu time      1.9383: real time      1.9438
    CORREC:  cpu time      3.4986: real time      3.5081
    CHARGE:  cpu time      0.1739: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      8.1989: real time      8.2211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7997733E-07  (-0.2142005E-06)
 number of electron     771.0000061 magnetization      -0.2195657
 augmentation part      164.0037205 magnetization      -0.2992141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12836002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81580497
  PAW double counting   =     84581.71481095   -92017.23210688
  entropy T*S    EENTRO =        -0.02713451
  eigenvalues    EBANDS =    -21701.39850565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977751 eV

  energy without entropy =    -1001.61264300  energy(sigma->0) =    -1001.62621026


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




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


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      2.1142: real time      2.1197
    TRIAL :  cpu time      1.9829: real time      1.9886
    CORREC:  cpu time      3.5261: real time      3.5358
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      8.2311: real time      8.2536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2698071E-06  (-0.1048350E-06)
 number of electron     771.0000061 magnetization      -0.2196476
 augmentation part      164.0037066 magnetization      -0.2992403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.14010091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81611684
  PAW double counting   =     84581.72747247   -92017.25146903
  entropy T*S    EENTRO =        -0.02713371
  eigenvalues    EBANDS =    -21701.38037548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977778 eV

  energy without entropy =    -1001.61264408  energy(sigma->0) =    -1001.62621093


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




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


    POTLOK:  cpu time      0.4472: real time      0.4485
    SETDIJ:  cpu time      2.1126: real time      2.1180
    TRIAL :  cpu time      2.0429: real time      2.0485
    CORREC:  cpu time      3.5465: real time      3.5558
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.3052: real time      8.3277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7168273E-07  (-0.1611490E-06)
 number of electron     771.0000061 magnetization      -0.2195766
 augmentation part      164.0038065 magnetization      -0.2992145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12740180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81575992
  PAW double counting   =     84581.71037038   -92017.23132182
  entropy T*S    EENTRO =        -0.02713441
  eigenvalues    EBANDS =    -21701.39576368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977786 eV

  energy without entropy =    -1001.61264345  energy(sigma->0) =    -1001.62621065


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




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


    POTLOK:  cpu time      0.4594: real time      0.4607
    SETDIJ:  cpu time      2.1020: real time      2.1074
    TRIAL :  cpu time      1.9445: real time      1.9502
    CORREC:  cpu time      3.4659: real time      3.4751
    CHARGE:  cpu time      0.1561: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      8.1287: real time      8.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1930457E-06  (-0.8544365E-07)
 number of electron     771.0000061 magnetization      -0.2196414
 augmentation part      164.0038055 magnetization      -0.2992354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.13612210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81596436
  PAW double counting   =     84581.72060622   -92017.24653395
  entropy T*S    EENTRO =        -0.02713377
  eigenvalues    EBANDS =    -21701.38227102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977805 eV

  energy without entropy =    -1001.61264428  energy(sigma->0) =    -1001.62621117


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




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


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      2.1040: real time      2.1095
    TRIAL :  cpu time      1.9470: real time      1.9525
    CORREC:  cpu time      3.4949: real time      3.5044
    EDDIAG:  cpu time      0.5217: real time      0.5235
    CHARGE:  cpu time      0.1694: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      8.6873: real time      8.7117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5820766E-07  (-0.9791930E-07)
 number of electron     771.0000061 magnetization      -0.2196046
 augmentation part      164.0038654 magnetization      -0.2992214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.19039519
  Ewald energy   TEWEN  =     -5298.85152395
  -Hartree energ DENC   =    -64353.12663476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81570339
  PAW double counting   =     84581.70747643   -92017.23161220
  entropy T*S    EENTRO =        -0.02713413
  eigenvalues    EBANDS =    -21701.39329004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63977811 eV

  energy without entropy =    -1001.61264398  energy(sigma->0) =    -1001.62621104


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


  average scaling for gradient   0.6551


 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 -89.9093       2 -54.7265       3 -51.8957       4 -53.6897       5 -55.0489
       6 -50.7899       7 -50.7733       8 -52.0713       9 -50.8907      10-104.0441
      11-105.1920      12-104.1926      13-104.9068      14-105.4819      15-104.0269
      16-105.1929      17-106.1485      18-105.7666      19-105.4488      20-105.4323
      21-105.3097      22-104.4787      23-105.6584      24 -85.3072      25 -85.5002
      26 -86.2288      27 -85.3382      28 -85.3810      29 -84.7834      30 -85.2946
      31 -83.9349      32 -86.7201      33 -85.5412      34 -84.4073      35 -85.3761
      36 -85.5618      37 -86.3502      38-126.0772      39-123.0149      40-125.4974
      41-126.5732      42-126.8201      43-125.5613      44-125.3865      45-125.1329
      46-123.3130      47-123.4709      48-127.1777      49-125.3558      50-125.0084
      51-125.6097      52-125.4073      53-124.8381      54-124.3910      55-123.2698
      56-123.4288      57-122.7856      58-125.3786      59-126.4945      60-127.1289
      61-125.4386      62-124.9521      63-125.4389      64-124.3735      65-125.4364
      66-124.9268      67-125.1920      68-125.4841      69-122.7634      70-125.5174
      71-127.4240      72-123.0388      73-126.2965      74-123.6931      75-123.0644
      76-125.0031      77-127.2719      78-126.8382      79-126.7517      80-123.1625
      81-127.1275      82-124.3296      83-122.6907      84-126.1486      85-123.6670
      86-125.4500      87-125.4777      88-125.3908      89-125.5815      90-124.1514
      91-125.5159      92-123.7278      93-123.1652      94-126.6880      95-125.2347
      96-125.4720      97-125.4057      98-124.2495      99-124.9861     100-126.0704
     101-125.1139     102-126.3960     103-126.8396     104-127.1097     105-123.2494
     106-123.8976     107-125.5978     108-124.6521     109-123.3909
 
 
 
 E-fermi :  -1.3508     XC(G=0):  -6.7111     alpha+bet : -6.1632

 Fermi energy:        -1.3507958369

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0018      1.00000
      2    -140.6753      1.00000
      3    -139.6451      1.00000
      4    -138.0064      1.00000
      5    -137.8219      1.00000
      6    -136.8227      1.00000
      7    -136.7238      1.00000
      8    -136.6979      1.00000
      9    -116.9308      1.00000
     10    -106.9717      1.00000
     11    -106.5907      1.00000
     12    -106.4823      1.00000
     13    -106.3050      1.00000
     14    -106.2737      1.00000
     15    -106.2546      1.00000
     16    -106.1330      1.00000
     17    -106.0155      1.00000
     18    -106.0135      1.00000
     19    -105.7292      1.00000
     20    -105.3019      1.00000
     21    -105.0174      1.00000
     22    -104.8678      1.00000
     23    -104.8501      1.00000
     24     -95.2406      1.00000
     25     -95.2281      1.00000
     26     -95.2002      1.00000
     27     -94.9187      1.00000
     28     -94.8918      1.00000
     29     -94.8779      1.00000
     30     -93.9074      1.00000
     31     -93.8788      1.00000
     32     -93.7691      1.00000
     33     -92.2963      1.00000
     34     -92.1874      1.00000
     35     -92.1714      1.00000
     36     -92.1198      1.00000
     37     -92.0016      1.00000
     38     -91.9839      1.00000
     39     -91.0519      1.00000
     40     -91.0310      1.00000
     41     -91.0249      1.00000
     42     -90.9460      1.00000
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     50     -72.7635      1.00000
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    519       9.7440      0.00000
    520       9.7460      0.00000
 Fermi energy:        -1.3507958369

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0018      1.00000
      2    -140.6753      1.00000
      3    -139.6462      1.00000
      4    -138.0064      1.00000
      5    -137.8219      1.00000
      6    -136.8247      1.00000
      7    -136.7239      1.00000
      8    -136.6980      1.00000
      9    -117.6673      1.00000
     10    -106.9717      1.00000
     11    -106.5907      1.00000
     12    -106.4823      1.00000
     13    -106.3050      1.00000
     14    -106.2737      1.00000
     15    -106.2546      1.00000
     16    -106.1330      1.00000
     17    -106.0155      1.00000
     18    -106.0135      1.00000
     19    -105.7292      1.00000
     20    -105.3020      1.00000
     21    -105.0176      1.00000
     22    -104.8682      1.00000
     23    -104.8501      1.00000
     24     -95.2406      1.00000
     25     -95.2281      1.00000
     26     -95.2002      1.00000
     27     -94.9187      1.00000
     28     -94.8918      1.00000
     29     -94.8779      1.00000
     30     -93.9086      1.00000
     31     -93.8799      1.00000
     32     -93.7716      1.00000
     33     -92.2963      1.00000
     34     -92.1874      1.00000
     35     -92.1714      1.00000
     36     -92.1198      1.00000
     37     -92.0016      1.00000
     38     -91.9839      1.00000
     39     -91.0547      1.00000
     40     -91.0337      1.00000
     41     -91.0279      1.00000
     42     -90.9461      1.00000
     43     -90.9377      1.00000
     44     -90.9342      1.00000
     45     -90.9306      1.00000
     46     -90.9162      1.00000
     47     -90.8848      1.00000
     48     -73.9446      1.00000
     49     -73.6481      1.00000
     50     -73.0140      1.00000
     51     -66.7377      1.00000
     52     -66.6953      1.00000
     53     -66.6703      1.00000
     54     -66.3418      1.00000
     55     -66.3330      1.00000
     56     -66.2838      1.00000
     57     -66.2378      1.00000
     58     -66.2261      1.00000
     59     -66.1664      1.00000
     60     -66.0576      1.00000
     61     -66.0482      1.00000
     62     -66.0366      1.00000
     63     -66.0311      1.00000
     64     -66.0162      1.00000
     65     -65.9970      1.00000
     66     -65.9811      1.00000
     67     -65.9565      1.00000
     68     -65.9289      1.00000
     69     -65.8956      1.00000
     70     -65.8801      1.00000
     71     -65.8073      1.00000
     72     -65.7880      1.00000
     73     -65.7838      1.00000
     74     -65.7567      1.00000
     75     -65.7414      1.00000
     76     -65.7029      1.00000
     77     -65.6839      1.00000
     78     -65.4810      1.00000
     79     -65.4611      1.00000
     80     -65.4310      1.00000
     81     -65.0760      1.00000
     82     -65.0393      1.00000
     83     -64.9750      1.00000
     84     -64.7879      1.00000
     85     -64.7497      1.00000
     86     -64.6975      1.00000
     87     -64.6299      1.00000
     88     -64.6186      1.00000
     89     -64.5968      1.00000
     90     -64.5766      1.00000
     91     -64.5620      1.00000
     92     -64.5379      1.00000
     93     -26.0841      1.00000
     94     -25.9539      1.00000
     95     -25.6907      1.00000
     96     -25.0417      1.00000
     97     -24.9791      1.00000
     98     -24.9202      1.00000
     99     -24.8918      1.00000
    100     -24.7252      1.00000
    101     -24.6812      1.00000
    102     -24.5764      1.00000
    103     -24.2663      1.00000
    104     -24.1676      1.00000
    105     -24.1528      1.00000
    106     -23.8674      1.00000
    107     -23.6935      1.00000
    108     -23.5415      1.00000
    109     -23.3983      1.00000
    110     -23.3737      1.00000
    111     -23.1604      1.00000
    112     -23.1334      1.00000
    113     -23.1086      1.00000
    114     -23.0391      1.00000
    115     -23.0362      1.00000
    116     -23.0102      1.00000
    117     -22.8774      1.00000
    118     -22.8505      1.00000
    119     -22.7964      1.00000
    120     -22.7035      1.00000
    121     -22.6521      1.00000
    122     -22.3251      1.00000
    123     -22.2520      1.00000
    124     -22.2176      1.00000
    125     -22.1993      1.00000
    126     -22.1540      1.00000
    127     -22.1164      1.00000
    128     -22.0910      1.00000
    129     -22.0448      1.00000
    130     -22.0330      1.00000
    131     -21.9854      1.00000
    132     -21.9679      1.00000
    133     -21.9555      1.00000
    134     -21.9390      1.00000
    135     -21.9016      1.00000
    136     -21.8867      1.00000
    137     -21.7911      1.00000
    138     -21.7692      1.00000
    139     -21.6307      1.00000
    140     -21.5545      1.00000
    141     -21.4012      1.00000
    142     -21.2571      1.00000
    143     -21.1469      1.00000
    144     -20.9888      1.00000
    145     -20.9081      1.00000
    146     -20.8593      1.00000
    147     -20.8332      1.00000
    148     -20.7115      1.00000
    149     -20.5069      1.00000
    150     -20.4210      1.00000
    151     -20.3378      1.00000
    152     -20.0055      1.00000
    153     -19.9231      1.00000
    154     -19.8561      1.00000
    155     -19.6159      1.00000
    156     -19.4530      1.00000
    157     -19.2905      1.00000
    158     -19.2764      1.00000
    159     -19.2217      1.00000
    160     -19.1309      1.00000
    161     -19.0790      1.00000
    162     -19.0492      1.00000
    163     -18.9449      1.00000
    164     -18.8876      1.00000
    165     -14.5819      1.00000
    166     -14.3761      1.00000
    167     -13.6830      1.00000
    168     -13.3135      1.00000
    169     -13.0086      1.00000
    170     -12.8153      1.00000
    171     -12.4994      1.00000
    172     -12.3913      1.00000
    173     -12.2635      1.00000
    174     -12.0932      1.00000
    175     -11.6300      1.00000
    176     -11.4899      1.00000
    177     -11.4026      1.00000
    178     -11.1520      1.00000
    179     -11.0278      1.00000
    180     -10.8936      1.00000
    181     -10.8090      1.00000
    182     -10.6738      1.00000
    183     -10.5953      1.00000
    184     -10.5014      1.00000
    185     -10.3992      1.00000
    186     -10.2058      1.00000
    187     -10.1374      1.00000
    188     -10.0731      1.00000
    189     -10.0142      1.00000
    190     -10.0087      1.00000
    191      -9.8630      1.00000
    192      -9.7347      1.00000
    193      -9.5212      1.00000
    194      -9.4969      1.00000
    195      -9.4459      1.00000
    196      -9.3608      1.00000
    197      -9.3392      1.00000
    198      -9.2056      1.00000
    199      -9.1122      1.00000
    200      -9.0706      1.00000
    201      -9.0148      1.00000
    202      -8.9795      1.00000
    203      -8.9099      1.00000
    204      -8.8753      1.00000
    205      -8.8167      1.00000
    206      -8.7404      1.00000
    207      -8.6757      1.00000
    208      -8.6511      1.00000
    209      -8.6002      1.00000
    210      -8.5769      1.00000
    211      -8.5154      1.00000
    212      -8.4552      1.00000
    213      -8.3971      1.00000
    214      -8.2885      1.00000
    215      -8.1478      1.00000
    216      -8.0832      1.00000
    217      -8.0676      1.00000
    218      -8.0302      1.00000
    219      -7.9655      1.00000
    220      -7.9391      1.00000
    221      -7.8632      1.00000
    222      -7.8090      1.00000
    223      -7.7465      1.00000
    224      -7.7054      1.00000
    225      -7.6745      1.00000
    226      -7.6642      1.00000
    227      -7.5950      1.00000
    228      -7.5370      1.00000
    229      -7.4076      1.00000
    230      -7.3874      1.00000
    231      -7.3686      1.00000
    232      -7.2878      1.00000
    233      -7.2407      1.00000
    234      -7.1980      1.00000
    235      -7.0929      1.00000
    236      -6.9633      1.00000
    237      -6.9317      1.00000
    238      -6.8512      1.00000
    239      -6.7906      1.00000
    240      -6.7198      1.00000
    241      -6.6702      1.00000
    242      -6.5787      1.00000
    243      -6.5552      1.00000
    244      -6.5113      1.00000
    245      -6.4805      1.00000
    246      -6.4396      1.00000
    247      -6.3811      1.00000
    248      -6.3140      1.00000
    249      -6.2600      1.00000
    250      -6.2461      1.00000
    251      -6.2290      1.00000
    252      -6.2040      1.00000
    253      -6.1612      1.00000
    254      -6.1540      1.00000
    255      -6.1189      1.00000
    256      -6.1011      1.00000
    257      -6.0936      1.00000
    258      -6.0540      1.00000
    259      -6.0344      1.00000
    260      -6.0139      1.00000
    261      -5.9914      1.00000
    262      -5.8943      1.00000
    263      -5.8716      1.00000
    264      -5.8579      1.00000
    265      -5.8449      1.00000
    266      -5.8357      1.00000
    267      -5.8080      1.00000
    268      -5.7860      1.00000
    269      -5.7395      1.00000
    270      -5.7369      1.00000
    271      -5.6906      1.00000
    272      -5.6494      1.00000
    273      -5.6310      1.00000
    274      -5.6129      1.00000
    275      -5.5822      1.00000
    276      -5.5730      1.00000
    277      -5.5504      1.00000
    278      -5.5338      1.00000
    279      -5.4992      1.00000
    280      -5.4740      1.00000
    281      -5.4471      1.00000
    282      -5.4333      1.00000
    283      -5.4315      1.00000
    284      -5.3962      1.00000
    285      -5.3783      1.00000
    286      -5.3541      1.00000
    287      -5.3432      1.00000
    288      -5.3025      1.00000
    289      -5.2695      1.00000
    290      -5.2497      1.00000
    291      -5.2224      1.00000
    292      -5.1819      1.00000
    293      -5.1580      1.00000
    294      -5.0773      1.00000
    295      -5.0659      1.00000
    296      -5.0223      1.00000
    297      -5.0006      1.00000
    298      -4.9685      1.00000
    299      -4.9490      1.00000
    300      -4.8964      1.00000
    301      -4.8457      1.00000
    302      -4.8393      1.00000
    303      -4.7879      1.00000
    304      -4.7478      1.00000
    305      -4.7027      1.00000
    306      -4.6598      1.00000
    307      -4.5794      1.00000
    308      -4.5690      1.00000
    309      -4.5414      1.00000
    310      -4.5188      1.00000
    311      -4.4418      1.00000
    312      -4.4200      1.00000
    313      -4.4058      1.00000
    314      -4.3950      1.00000
    315      -4.3593      1.00000
    316      -4.2732      1.00000
    317      -4.2667      1.00000
    318      -4.2302      1.00000
    319      -4.2138      1.00000
    320      -4.1813      1.00000
    321      -4.1724      1.00000
    322      -4.1197      1.00000
    323      -4.0929      1.00000
    324      -4.0753      1.00000
    325      -4.0430      1.00000
    326      -4.0163      1.00000
    327      -4.0074      1.00000
    328      -3.9900      1.00000
    329      -3.9259      1.00000
    330      -3.8826      1.00000
    331      -3.8565      1.00000
    332      -3.8435      1.00000
    333      -3.8312      1.00000
    334      -3.7848      1.00000
    335      -3.7708      1.00000
    336      -3.7554      1.00000
    337      -3.7267      1.00000
    338      -3.6941      1.00000
    339      -3.6622      1.00000
    340      -3.6402      1.00000
    341      -3.6062      1.00000
    342      -3.5661      1.00000
    343      -3.5623      1.00000
    344      -3.5221      1.00000
    345      -3.4716      1.00000
    346      -3.4519      1.00000
    347      -3.4445      1.00000
    348      -3.4219      1.00000
    349      -3.3702      1.00000
    350      -3.3410      1.00000
    351      -3.2719      1.00000
    352      -3.2464      1.00000
    353      -3.2136      1.00000
    354      -3.1990      1.00000
    355      -3.1877      1.00000
    356      -3.1486      1.00000
    357      -3.1170      1.00000
    358      -3.0781      1.00000
    359      -3.0037      1.00000
    360      -2.9623      1.00000
    361      -2.9588      1.00000
    362      -2.9274      1.00000
    363      -2.8630      1.00000
    364      -2.8240      1.00000
    365      -2.8133      1.00000
    366      -2.7807      1.00000
    367      -2.7624      1.00000
    368      -2.7369      1.00000
    369      -2.6783      1.00000
    370      -2.6552      1.00000
    371      -2.6131      1.00000
    372      -2.5752      1.00000
    373      -2.5212      1.00000
    374      -2.4852      1.00000
    375      -2.2732      1.00000
    376      -2.2287      1.00000
    377      -2.1040      1.00000
    378      -2.0258      1.00000
    379      -1.9549      1.00000
    380      -1.9056      1.00000
    381      -1.8520      1.00000
    382      -1.7639      1.00000
    383      -1.7452      1.00000
    384      -1.7262      1.00000
    385      -1.6077      1.00000
    386      -1.3603      0.60980
    387       2.8636      0.00000
    388       3.1908      0.00000
    389       3.3890      0.00000
    390       3.8910      0.00000
    391       4.3069      0.00000
    392       4.3855      0.00000
    393       4.5484      0.00000
    394       4.8483      0.00000
    395       4.8816      0.00000
    396       5.0342      0.00000
    397       5.0504      0.00000
    398       5.1990      0.00000
    399       5.2431      0.00000
    400       5.3942      0.00000
    401       5.4228      0.00000
    402       5.5065      0.00000
    403       5.6314      0.00000
    404       5.6814      0.00000
    405       5.7305      0.00000
    406       5.7605      0.00000
    407       5.7924      0.00000
    408       5.8741      0.00000
    409       5.9304      0.00000
    410       5.9624      0.00000
    411       6.0092      0.00000
    412       6.0525      0.00000
    413       6.0976      0.00000
    414       6.1586      0.00000
    415       6.1673      0.00000
    416       6.1917      0.00000
    417       6.1976      0.00000
    418       6.2586      0.00000
    419       6.3404      0.00000
    420       6.3803      0.00000
    421       6.4745      0.00000
    422       6.4809      0.00000
    423       6.5475      0.00000
    424       6.5941      0.00000
    425       6.7096      0.00000
    426       6.7147      0.00000
    427       6.7929      0.00000
    428       6.8363      0.00000
    429       6.8578      0.00000
    430       6.8869      0.00000
    431       6.9655      0.00000
    432       6.9793      0.00000
    433       7.0047      0.00000
    434       7.0873      0.00000
    435       7.1017      0.00000
    436       7.1250      0.00000
    437       7.1544      0.00000
    438       7.1847      0.00000
    439       7.2229      0.00000
    440       7.2710      0.00000
    441       7.2791      0.00000
    442       7.3426      0.00000
    443       7.3583      0.00000
    444       7.3912      0.00000
    445       7.4165      0.00000
    446       7.4366      0.00000
    447       7.4687      0.00000
    448       7.5076      0.00000
    449       7.5202      0.00000
    450       7.5524      0.00000
    451       7.5716      0.00000
    452       7.5785      0.00000
    453       7.6291      0.00000
    454       7.6488      0.00000
    455       7.6778      0.00000
    456       7.7219      0.00000
    457       7.7615      0.00000
    458       7.8037      0.00000
    459       7.8297      0.00000
    460       7.8591      0.00000
    461       7.8908      0.00000
    462       7.9083      0.00000
    463       7.9370      0.00000
    464       7.9705      0.00000
    465       7.9793      0.00000
    466       8.0032      0.00000
    467       8.0172      0.00000
    468       8.0619      0.00000
    469       8.0977      0.00000
    470       8.1204      0.00000
    471       8.1620      0.00000
    472       8.1889      0.00000
    473       8.2403      0.00000
    474       8.2479      0.00000
    475       8.2835      0.00000
    476       8.2997      0.00000
    477       8.3286      0.00000
    478       8.3717      0.00000
    479       8.3918      0.00000
    480       8.4333      0.00000
    481       8.4713      0.00000
    482       8.4938      0.00000
    483       8.5264      0.00000
    484       8.5405      0.00000
    485       8.5739      0.00000
    486       8.5899      0.00000
    487       8.6326      0.00000
    488       8.6568      0.00000
    489       8.7095      0.00000
    490       8.7353      0.00000
    491       8.7678      0.00000
    492       8.8083      0.00000
    493       8.8547      0.00000
    494       8.8720      0.00000
    495       8.8756      0.00000
    496       8.9249      0.00000
    497       8.9447      0.00000
    498       8.9849      0.00000
    499       9.0328      0.00000
    500       9.0487      0.00000
    501       9.0919      0.00000
    502       9.1258      0.00000
    503       9.1369      0.00000
    504       9.1927      0.00000
    505       9.2287      0.00000
    506       9.2677      0.00000
    507       9.2870      0.00000
    508       9.3312      0.00000
    509       9.3433      0.00000
    510       9.3637      0.00000
    511       9.4671      0.00000
    512       9.4814      0.00000
    513       9.5303      0.00000
    514       9.5683      0.00000
    515       9.6018      0.00000
    516       9.6221      0.00000
    517       9.6454      0.00000
    518       9.7166      0.00000
    519       9.7417      0.00000
    520       9.7433      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.736  16.650 -16.656  -0.005   0.114  -0.031  -0.005   0.100
 16.650   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.656  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.219   0.000   0.001 -65.558   0.002
  0.114  -0.018   0.023   0.000 -75.179   0.002   0.002 -65.504
 -0.031   0.005  -0.016   0.001   0.002 -75.234  -0.004   0.007
 -0.005  -0.001   0.002 -65.558   0.002  -0.004 -57.189   0.003
  0.100  -0.016   0.011   0.002 -65.504   0.007   0.003 -57.130
 -0.027   0.005  -0.008  -0.004   0.007 -65.567  -0.007   0.009
  0.002   0.004  -0.001   7.406  -0.023   0.042   4.035  -0.024
  0.070  -0.006  -0.011  -0.023   7.266  -0.030  -0.024   3.871
 -0.021   0.005   0.014   0.042  -0.030   7.374   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.001   0.109
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.060  -0.004
  0.056  -0.025  -0.216  -0.007  -0.087  -0.007  -0.005  -0.078
  0.032  -0.009  -0.075  -0.002   0.019  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.003   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.035   0.018
 -0.131  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.007  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.044
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.000   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.131  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.189   0.069  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.157  -0.135  -0.037
 -0.012  -0.008   0.001   0.069   0.165   0.006   0.062   0.144
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.750  16.794 -16.765  -0.017   0.112  -0.017  -0.015   0.098
 16.794   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.765  -6.527  15.646  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.574  -0.161   0.232 -65.861  -0.133
  0.112  -0.018   0.014  -0.161 -75.946  -0.004  -0.133 -66.158
 -0.017  -0.001  -0.004   0.232  -0.004 -75.682   0.196  -0.002
 -0.015   0.004  -0.008 -65.861  -0.133   0.196 -57.447  -0.111
  0.098  -0.016   0.004  -0.133 -66.158  -0.002  -0.111 -57.686
 -0.016  -0.001   0.001   0.196  -0.002 -65.953   0.166  -0.000
 -0.015   0.001   0.005   7.142  -0.100   0.121   3.810  -0.093
  0.064  -0.004   0.011  -0.100   6.822  -0.018  -0.093   3.495
 -0.002   0.009   0.013   0.121  -0.018   7.089   0.109  -0.021
  0.249  -0.052   0.038  -0.016   0.004  -0.004  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.021   0.004   0.076  -0.018
 -0.188   0.078  -0.076  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.094   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.027   0.016   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.074   0.011   0.006  -0.065   0.010
  0.261  -0.044  -0.147  -0.005  -0.069  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.078   0.004   0.003
  0.056  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.300  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.027  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.026   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.036  -0.102   0.023  -0.031
 -0.011  -0.010  -0.006   0.031  -0.131  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.064   0.130
 -0.012  -0.008   0.013   0.038   0.026  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.026  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.014   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.945   0.002   0.036  -0.312   0.022  -0.041   0.335  -0.024   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.036  -0.000   2.598   0.338  -0.268  -0.644  -0.362   0.284   0.019   0.009  -0.007  -0.028  -0.005  -0.045   0.051
  0.001  -0.312  -0.000   0.338   4.504   0.214  -0.362  -2.689  -0.228   0.009   0.068   0.005   0.060  -0.101   0.038   0.057
 -0.001   0.022   0.001  -0.268   0.214   2.662   0.284  -0.228  -0.710  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.644  -0.362   0.284   0.697   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.335   0.000  -0.362  -2.689  -0.228   0.387   2.888   0.243  -0.009  -0.071  -0.006  -0.066   0.110  -0.044  -0.062
  0.001  -0.024  -0.001   0.284  -0.228  -0.710  -0.300   0.243   0.764   0.008  -0.006  -0.020  -0.067  -0.057  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.071  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.028   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.101   0.052   0.005   0.110  -0.057  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.045   0.038   0.073   0.050  -0.044  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.051   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.914
 -0.000  -0.039  -0.000   0.024   0.017  -0.033  -0.026  -0.018   0.036   0.001   0.001  -0.001   0.017   0.050   0.045  -0.047
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.029   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.113  -0.044  -0.022   0.124   0.047   0.001  -0.003  -0.001  -0.005   0.018  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.023  -0.025  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.002   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.009  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.070  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.000  -0.002
 -0.002   0.044   0.000  -0.020  -0.138   0.016   0.022   0.134  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.014  -0.043  -0.008   0.016   0.034   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.006  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.052  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.005  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.051  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.010   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.035
  0.000   0.017  -0.000   0.005  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.022
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.011  -0.020  -0.000   0.001   0.001   0.016   0.055   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.010   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.051  -0.033  -0.027   0.055   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.136   0.127
  0.000   0.052  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.136  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.035   0.022  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.127   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.048
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.018   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.002   0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0084: real time      0.0084
    FORNL :  cpu time      0.2934: real time      0.2944
    STRESS:  cpu time      2.8506: real time      2.8583
    FORCOR:  cpu time      0.4157: real time      0.4167
    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  1003.19040  1003.19040  1003.19040
  Ewald     143.12010 -2873.29522 -2569.02052  -984.38563  1351.02597 -1255.24626
  Hartree 23197.44387 20560.11060 20595.57625 -1005.68612  1157.66920 -1386.06199
  E(xc)   -4576.34243 -4576.42058 -4575.68493    -0.40771     0.22232    -0.35813
  Local  -38746.05806-33095.44146-33405.33290  1991.59201 -2501.44736  2653.66362
  n-local   454.78530   444.59035   440.43594     9.04131    -3.79830     3.01463
  augment  3756.13980  3757.15492  3749.52101     1.44339    -1.92060    -2.49958
  Kinetic 14767.05946 14779.30020 14761.56733   -11.69281    -1.78492   -11.69808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.66156    -0.81080     0.25257    -0.09555    -0.03369     0.81422
  in kB      -0.46453    -0.56932     0.17735    -0.06709    -0.02366     0.57172
  external pressure =       -0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.76
      direct lattice vectors                 reciprocal lattice vectors
    13.656243624  0.161131772  0.161921558     0.072743119  0.041845273 -0.000866858
    -6.685175014 11.620195268 -0.057955462    -0.001007402  0.085477024 -0.000097168
     0.159792506  0.018120685 14.283853789    -0.000828702 -0.000127542  0.070018550

  length of vectors
    13.658154047 13.406112854 14.284759049     0.083924607  0.085483015  0.070023570


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.167E+03   0.980E+03 0.382E+03 0.177E+03   0.283E+00 -.600E+00 -.103E+02
   -.239E+02 0.297E+03 0.162E+03   0.190E+02 -.296E+03 -.160E+03   0.495E+01 -.901E+00 -.198E+01
   -.415E+02 -.293E+03 -.144E+03   0.419E+02 0.303E+03 0.146E+03   -.536E+00 -.104E+02 -.158E+01
   0.436E+03 -.150E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.685E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.350E+01 0.791E+00 0.195E+01
   -.228E+02 -.347E+03 -.244E+03   0.213E+02 0.347E+03 0.245E+03   0.147E+01 0.144E+00 -.114E+01
   -.322E+03 -.115E+03 0.228E+03   0.325E+03 0.117E+03 -.229E+03   -.319E+01 -.180E+01 0.154E+01
   -.499E+00 0.329E+03 0.294E+03   -.951E+01 -.322E+03 -.285E+03   0.101E+02 -.705E+01 -.837E+01
   -.138E+02 0.317E+03 0.217E+03   0.143E+02 -.317E+03 -.217E+03   -.427E+00 -.719E+00 -.102E+00
   -.162E+03 -.202E+03 0.177E+03   0.164E+03 0.197E+03 -.179E+03   -.170E+01 0.492E+01 0.282E+01
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 -----------------------------------------------------------------------------------------------
   0.112E+02 -.135E+01 0.335E+02   0.909E-12 -.231E-11 -.213E-12   -.110E+02 0.167E+01 -.334E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15865      8.30597      8.62097         0.012588     -0.005033      0.036367
     -1.41712      5.16411      7.84470         0.058470     -0.039708     -0.015983
     12.11900      2.85620      1.57485        -0.139724      0.002965      0.096907
      2.56469      7.76339      6.29301        -0.001294     -0.024278      0.005598
      3.89415      3.91852      6.24948         0.006679      0.006419      0.052329
     -1.23684     10.41683     10.97231        -0.024180     -0.083473      0.096579
      8.48295      6.60461      3.28432         0.007928     -0.051027      0.036756
      8.38685      1.46302      3.33613         0.046554      0.029152      0.086994
      8.53912      9.02088     13.03807         0.050320      0.098447     -0.019401
     -3.71729     11.50522     12.77759         0.067019     -0.003101     -0.023900
      5.50322      8.71073     13.12149        -0.021797     -0.018970     -0.004482
     -5.19459      9.07291      1.77081        -0.011332      0.059127     -0.078358
      1.67421      2.82090      1.54254        -0.046210      0.043110     -0.011498
     -1.29568      2.65021     12.73756         0.024235      0.024734      0.008971
      9.94477      4.10312      3.51541        -0.028129     -0.028125     -0.016137
      5.40905      1.40827      3.00629         0.002642     -0.015236      0.019968
      1.78774      5.17138     10.89240        -0.089598      0.011170      0.040902
      8.49496      1.23557      6.29954        -0.043976     -0.034156     -0.011898
     -1.33636     10.44702      7.95946        -0.000484     -0.029443     -0.074422
      5.52714      6.66549      3.19292         0.031076     -0.007870      0.011359
      1.79450     10.39855     11.22417        -0.104719      0.024836     -0.019316
     -2.72204      7.78987     10.94139         0.025029     -0.012547     -0.021039
      8.40334      6.47356      6.51575        -0.022230      0.011186     -0.050356
     -1.28406      5.12405     11.00404         0.068675      0.149497      0.049091
      5.40461      1.36013      6.24963         0.120120     -0.030819      0.015273
      5.41037      6.46184      6.42368        -0.065583     -0.067830      0.049942
     -2.97879      7.71853      7.81492         0.056253      0.063774      0.135736
      3.84737      4.12568      3.07221         0.036299     -0.113080     -0.015621
      3.40787      7.84786     11.40901        -0.024313     -0.113690     -0.106205
     10.02987      3.98366      6.61772         0.021882     -0.150549     -0.077782
      3.03888      0.11591      1.74497        -0.039746     -0.059359      0.011389
      1.56210      5.11919      7.73273         0.004322      0.023186      0.077274
      1.75826     10.28903      7.99046        -0.030979      0.144630     -0.321779
      1.95696      2.74846     12.75328         0.097558      0.082291     -0.016854
      5.32594      9.28501      1.92644         0.136312      0.076574      0.100913
      4.21849     11.58396     12.74399         0.216523     -0.078066      0.052683
     10.71220      0.27017      1.52057        -0.034124      0.162352      0.082996
     11.97556      1.09998      1.49970        -0.068746     -0.065353     -0.007812
     -1.34981      8.79894     10.74282        -0.002783      0.052470     -0.007283
      0.14782      5.46148     11.40414        -0.012782     -0.026696     -0.028198
     -1.95431      6.59056      7.30847        -0.010458     -0.001808     -0.014332
      2.03138      6.55867      7.51998         0.009786      0.011912     -0.023785
      6.82059      1.70331      6.70137        -0.047354      0.001953     -0.024842
      5.05934     10.34654     12.59824        -0.098258      0.125756      0.016931
      6.72925      9.79108      2.08599        -0.090641     -0.035172     -0.010235
     -5.12866     10.48804     12.69856        -0.031223     -0.086022      0.001944
      8.59930      3.01148      3.62131         0.014524     -0.008398     -0.003398
      4.84068      5.07730      6.91354        -0.008725      0.020080     -0.005738
      4.75742      3.01180      2.60074        -0.053943      0.073208      0.028157
      2.27317      8.79961     11.77409        -0.015090      0.018062      0.002188
      0.33795      9.94766      7.58199        -0.001909     -0.005167      0.039119
      9.03202      4.97318      7.22134        -0.004654      0.013528      0.019941
      0.43596      2.60563     12.69221        -0.094194     -0.012901     -0.001796
      2.25715      1.34511      2.22569         0.031209     -0.017452     -0.000835
      7.04811      6.43119      2.51974        -0.031317      0.010973      0.009988
     11.24825      3.24643      2.82007         0.085270     -0.026328     -0.090862
     -2.37452     10.91020     11.96159        -0.018321      0.002162     -0.007588
     -1.70961      3.73183     11.41311        -0.025846     -0.090249      0.017790
     11.34138      4.07678      7.51780        -0.025685      0.016390      0.000103
      4.35881      7.53054      6.88094        -0.006218      0.019566      0.004011
     -1.77913     11.68394      6.77549        -0.010669     -0.037532      0.034368
      4.27427      7.54639     12.62353         0.024502      0.011246      0.045832
      4.88839      8.30280      2.99665        -0.003978     -0.007733      0.006271
      4.43731      0.15262      2.36001         0.045288      0.015636      0.007153
     -4.22562      7.59286      6.95925        -0.078313     -0.030738     -0.047611
      2.41832      3.90780     11.84943        -0.006692     -0.067105      0.042452
      2.41510      4.00358      2.62334        -0.007431     -0.006087     -0.019379
      2.95509     11.54229     11.92717        -0.096381      0.002154     -0.053667
      8.91324      8.13874      3.14552         0.024808     -0.016736      0.033174
      2.27705     11.53909      7.31071        -0.041543     -0.122924      0.086241
      2.37692      4.14634      6.83552         0.037779     -0.032587     -0.026553
     -4.03689      8.21777     11.89455        -0.037051      0.010163      0.022642
      9.55379      0.88786      2.23586         0.138862     -0.074657     -0.089495
     -0.00230      2.95118      1.62655         0.156959      0.011826     -0.002339
      0.20743     10.79903     11.58349         0.101806     -0.005379     -0.022094
     -2.24424      6.16540     11.47948         0.016960     -0.045350     -0.020127
      0.10513      4.96190      7.22452        -0.091668      0.010603      0.013306
      2.64579      9.05822      7.47816         0.012621     -0.030769      0.009649
      4.44474      2.50798      6.79932        -0.056569      0.057820      0.011741
      7.09162      8.39407     12.69596        -0.025579     -0.016034     -0.009426
      4.32423     10.53573      2.17767         0.019782     -0.047677     -0.003232
      2.59759      1.49073     12.21912        -0.002259     -0.004703     -0.002366
      9.58679      5.57935      2.74797        -0.002964      0.024990      0.000455
      6.71214      6.71386      7.13424         0.057304      0.006644      0.023480
      7.02950      1.15308      2.57807        -0.056745     -0.009509     -0.016219
     -2.30470      9.04133      7.54669        -0.003400     -0.005264      0.003693
      2.81185      6.55489     10.83303         0.064984      0.138981      0.047301
      4.35488      5.48821      2.68110         0.018190      0.034829     -0.001786
     11.69156      1.21821     12.54616        -0.049274     -0.049570      0.000543
     -4.35811     10.51696      2.20911         0.022006      0.046973     -0.017641
      9.54249      2.55553      6.77503         0.069646      0.165158      0.004546
     11.74057      3.30335     14.41483        -0.008246     -0.000081     -0.061753
     -1.40714     11.10489      9.50562        -0.015472      0.041764     -0.043514
     -1.27241      5.11976      9.42769        -0.007357     -0.005767     -0.036131
      4.34555      8.50892     10.37592        -0.032526      0.001943      0.010078
      5.24707      1.39746      4.75884        -0.016974      0.000994     -0.074474
      4.99119      8.76136      0.55987        -0.018625     -0.041117     -0.092051
      3.16933      0.13493      0.23854        -0.000556      0.002247     -0.004313
     10.46694      4.35381      5.22819        -0.011458     -0.009685      0.089580
      5.41483      6.45642      4.94093         0.001220      0.006503     -0.102798
     -3.28143      7.43093      9.26168        -0.004243     -0.002518     -0.060238
      1.68434      4.69626      9.16779        -0.006397     -0.005427     -0.062517
      3.82392      4.05366      4.66727        -0.002647      0.007632     -0.031775
      3.69782     11.59722     14.29155        -0.004737      0.000844      0.003394
     -4.92349      8.59436      0.14972        -0.002948      0.004758      0.035393
      8.60702      0.63564      4.70049         0.001297     -0.000848     -0.021866
      2.03980     10.34653      9.46284         0.031931      0.017255      0.276082
      2.39769      3.07441     14.18282        -0.004753     -0.009121     -0.001133
      8.22022      6.28411      4.86411         0.006800      0.026351      0.020656
 -----------------------------------------------------------------------------------
    total drift:                                0.161434      0.325200      0.045688


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.63977811 eV

  energy  without entropy=    -1001.61264398  energy(sigma->0) =    -1001.62621104
 
 d Force =-0.3634941E-02[-0.120E-01, 0.474E-02]  d Energy =-0.3810483E-02 0.176E-03
 d Force = 0.2673781E+01[ 0.262E+01, 0.273E+01]  d Ewald  = 0.2297913E+01 0.376E+00


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


    POTLOK:  cpu time      2.5491: real time      2.5560


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


 stress matrix after NEB project (eV)
     -0.66156     -0.09792      0.81422
     -0.09555     -0.81080     -0.03470
      0.81285     -0.03369      0.25257
  FORCES: max atom, RMS     0.354146    0.098378
  FORCE total and by dimension    1.027095    0.321779
  Stress total and by dimension    1.582273    0.814223
 Steepest descent step on ions:
 trial-energy change:    0.003810  1 .order    0.003736   -0.004885    0.012356
  (g-gl).g = 0.488E-02      g.g   = 0.488E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.474E-02   g(Stress)= 0.145E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.27810  (harmonic =   0.28333) maximal distance =0.00098309
 next E    = -1001.644266   (d E  =  -0.00068)


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


    WAVPRE:  cpu time      0.0193: real time      0.0196
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44967.15 KBytes
  max/ min on nodes  :       1717.66        999.24

    ORTHCH:  cpu time      0.1992: real time      0.1997
    POTLOK:  cpu time      2.6581: real time      2.6649
    EDDIAG:  cpu time      0.5352: real time      0.5369
     LOOP+:  cpu time    640.2536: real time    642.1941


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




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


    TRIAL :  cpu time      2.9815: real time      2.9896
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9900: real time      2.9981

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1455467E-02  (-0.1018726E+00)
 number of electron     771.0000061 magnetization      -0.2196046
 augmentation part      164.0038654 magnetization      -0.2992214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64360.72290142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14875475
  PAW double counting   =     84581.71217721   -92017.23910329
  entropy T*S    EENTRO =        -0.02492062
  eigenvalues    EBANDS =    -21696.02640504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63832258 eV

  energy without entropy =    -1001.61340196  energy(sigma->0) =    -1001.62586227


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




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


    TRIAL :  cpu time      3.2559: real time      3.2646
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2577: real time      3.2668

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.7224162E-02  (-0.7224162E-02)
 number of electron     771.0000061 magnetization      -0.2196046
 augmentation part      164.0038654 magnetization      -0.2992214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64360.72290142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14875475
  PAW double counting   =     84581.71217721   -92017.23910329
  entropy T*S    EENTRO =        -0.02492018
  eigenvalues    EBANDS =    -21696.03362964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64554674 eV

  energy without entropy =    -1001.62062656  energy(sigma->0) =    -1001.63308665


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




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


    TRIAL :  cpu time      3.6368: real time      3.6467
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.6389: real time      3.6490

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.3499759E-03  (-0.3499755E-03)
 number of electron     771.0000061 magnetization      -0.2196046
 augmentation part      164.0038654 magnetization      -0.2992214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64360.72290142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14875475
  PAW double counting   =     84581.71217721   -92017.23910329
  entropy T*S    EENTRO =        -0.02492015
  eigenvalues    EBANDS =    -21696.03397965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64589672 eV

  energy without entropy =    -1001.62097657  energy(sigma->0) =    -1001.63343664


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




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


    TRIAL :  cpu time      3.3752: real time      3.3842
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3767: real time      3.3860

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.3462736E-04  (-0.3462587E-04)
 number of electron     771.0000061 magnetization      -0.2196046
 augmentation part      164.0038654 magnetization      -0.2992214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64360.72290142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14875475
  PAW double counting   =     84581.71217721   -92017.23910329
  entropy T*S    EENTRO =        -0.02492015
  eigenvalues    EBANDS =    -21696.03401428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64593135 eV

  energy without entropy =    -1001.62101120  energy(sigma->0) =    -1001.63347127


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




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


    TRIAL :  cpu time      3.7151: real time      3.7253
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1772: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      3.8940: real time      3.9051

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.4467554E-05  (-0.4468869E-05)
 number of electron     771.0000061 magnetization      -0.3814869
 augmentation part      163.9853832 magnetization      -0.3575705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64360.72290142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14875475
  PAW double counting   =     84581.71217721   -92017.23910329
  entropy T*S    EENTRO =        -0.02492015
  eigenvalues    EBANDS =    -21696.03401874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64593582 eV

  energy without entropy =    -1001.62101567  energy(sigma->0) =    -1001.63347574


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




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


    POTLOK:  cpu time      0.4900: real time      0.4914
    SETDIJ:  cpu time      2.0153: real time      2.0205
    TRIAL :  cpu time      1.9165: real time      1.9219
    CORREC:  cpu time      3.4091: real time      3.4181
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.9854: real time      8.0070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6655047E-01  (-0.4800001E-01)
 number of electron     771.0000061 magnetization      -0.2926845
 augmentation part      164.0303060 magnetization      -0.3273472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64335.96463457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.29719723
  PAW double counting   =     84579.39463822   -92013.57660346
  entropy T*S    EENTRO =        -0.02628955
  eigenvalues    EBANDS =    -21721.21913844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.57938535 eV

  energy without entropy =    -1001.55309579  energy(sigma->0) =    -1001.56624057


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




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


    POTLOK:  cpu time      0.4535: real time      0.4548
    SETDIJ:  cpu time      2.1054: real time      2.1109
    TRIAL :  cpu time      1.9670: real time      1.9725
    CORREC:  cpu time      3.4686: real time      3.4779
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.1519: real time      8.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5033662E-01  (-0.1293729E-01)
 number of electron     771.0000061 magnetization      -0.2208677
 augmentation part      164.0209581 magnetization      -0.3014174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64349.21155431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65502275
  PAW double counting   =     84596.75661655   -92035.01704852
  entropy T*S    EENTRO =        -0.02712164
  eigenvalues    EBANDS =    -21704.30054472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.62972197 eV

  energy without entropy =    -1001.60260033  energy(sigma->0) =    -1001.61616115


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




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


    POTLOK:  cpu time      0.4821: real time      0.4835
    SETDIJ:  cpu time      2.1033: real time      2.1088
    TRIAL :  cpu time      1.9620: real time      1.9676
    CORREC:  cpu time      3.5325: real time      3.5418
    CHARGE:  cpu time      0.1527: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      8.2338: real time      8.2563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300241E-01  (-0.4225427E-03)
 number of electron     771.0000061 magnetization      -0.2236745
 augmentation part      164.0162908 magnetization      -0.3019570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64352.03960843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64245187
  PAW double counting   =     84602.40056502   -92039.29603119
  entropy T*S    EENTRO =        -0.02709363
  eigenvalues    EBANDS =    -21702.83705584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64272437 eV

  energy without entropy =    -1001.61563074  energy(sigma->0) =    -1001.62917756


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




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


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      2.1070: real time      2.1125
    TRIAL :  cpu time      1.9777: real time      1.9833
    CORREC:  cpu time      3.4905: real time      3.5001
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      8.1831: real time      8.2054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4215993E-03  (-0.2819576E-03)
 number of electron     771.0000061 magnetization      -0.2294582
 augmentation part      164.0176718 magnetization      -0.3024149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64351.16431388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61813780
  PAW double counting   =     84600.90419138   -92037.30230892
  entropy T*S    EENTRO =        -0.02703476
  eigenvalues    EBANDS =    -21704.18583456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64314597 eV

  energy without entropy =    -1001.61611121  energy(sigma->0) =    -1001.62962859


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




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


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      2.1067: real time      2.1122
    TRIAL :  cpu time      1.9154: real time      1.9209
    CORREC:  cpu time      3.4874: real time      3.4969
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      8.1196: real time      8.1416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2380902E-03  (-0.1898722E-03)
 number of electron     771.0000061 magnetization      -0.2265239
 augmentation part      164.0224717 magnetization      -0.3006814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64351.71134010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67611639
  PAW double counting   =     84598.25303610   -92034.57255570
  entropy T*S    EENTRO =        -0.02706482
  eigenvalues    EBANDS =    -21703.77568183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64338406 eV

  energy without entropy =    -1001.61631924  energy(sigma->0) =    -1001.62985165


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




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


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      2.1134: real time      2.1191
    TRIAL :  cpu time      1.9438: real time      1.9492
    CORREC:  cpu time      3.5536: real time      3.5631
    CHARGE:  cpu time      0.1775: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      8.2417: real time      8.2641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1869431E-03  (-0.4792002E-03)
 number of electron     771.0000061 magnetization      -0.2203105
 augmentation part      164.0264490 magnetization      -0.2988196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64353.45716309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76628118
  PAW double counting   =     84596.87143658   -92033.37081481
  entropy T*S    EENTRO =        -0.02712716
  eigenvalues    EBANDS =    -21701.94032187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64357101 eV

  energy without entropy =    -1001.61644385  energy(sigma->0) =    -1001.63000743


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




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


    POTLOK:  cpu time      0.4466: real time      0.4479
    SETDIJ:  cpu time      2.1126: real time      2.1181
    TRIAL :  cpu time      1.9269: real time      1.9324
    CORREC:  cpu time      3.4873: real time      3.4965
    CHARGE:  cpu time      0.1685: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      8.1428: real time      8.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4352386E-03  (-0.5891087E-04)
 number of electron     771.0000061 magnetization      -0.2220680
 augmentation part      164.0258448 magnetization      -0.2997415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64356.08451493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91504685
  PAW double counting   =     84592.59274062   -92028.78195181
  entropy T*S    EENTRO =        -0.02710971
  eigenvalues    EBANDS =    -21699.77227565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64400625 eV

  energy without entropy =    -1001.61689654  energy(sigma->0) =    -1001.63045139


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




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


    POTLOK:  cpu time      0.4729: real time      0.4743
    SETDIJ:  cpu time      2.1021: real time      2.1075
    TRIAL :  cpu time      1.9693: real time      1.9748
    CORREC:  cpu time      3.4787: real time      3.4879
    CHARGE:  cpu time      0.1520: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.1758: real time      8.1985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5990099E-04  (-0.2626060E-04)
 number of electron     771.0000061 magnetization      -0.2229097
 augmentation part      164.0260701 magnetization      -0.3003726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64356.00010363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92112551
  PAW double counting   =     84591.64355086   -92027.69106271
  entropy T*S    EENTRO =        -0.02710130
  eigenvalues    EBANDS =    -21700.00454230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64406615 eV

  energy without entropy =    -1001.61696485  energy(sigma->0) =    -1001.63051550


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




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


    POTLOK:  cpu time      0.4494: real time      0.4504
    SETDIJ:  cpu time      2.1162: real time      2.1216
    TRIAL :  cpu time      1.9844: real time      1.9900
    CORREC:  cpu time      3.5695: real time      3.5793
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      8.2733: real time      8.2959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2293997E-04  (-0.2287958E-04)
 number of electron     771.0000061 magnetization      -0.2228384
 augmentation part      164.0266179 magnetization      -0.3006282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.93705410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92018791
  PAW double counting   =     84591.53538907   -92027.58893669
  entropy T*S    EENTRO =        -0.02710201
  eigenvalues    EBANDS =    -21700.06064981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64408909 eV

  energy without entropy =    -1001.61698707  energy(sigma->0) =    -1001.63053808


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




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


    POTLOK:  cpu time      0.4468: real time      0.4478
    SETDIJ:  cpu time      2.1079: real time      2.1134
    TRIAL :  cpu time      1.9300: real time      1.9356
    CORREC:  cpu time      3.5078: real time      3.5174
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.1482: real time      8.1708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653373E-04  (-0.1295354E-04)
 number of electron     771.0000061 magnetization      -0.2228769
 augmentation part      164.0262997 magnetization      -0.3006083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.95223368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91871171
  PAW double counting   =     84591.78575744   -92027.90053519
  entropy T*S    EENTRO =        -0.02710163
  eigenvalues    EBANDS =    -21699.98277972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64410562 eV

  energy without entropy =    -1001.61700399  energy(sigma->0) =    -1001.63055481


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




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


    POTLOK:  cpu time      0.4867: real time      0.4881
    SETDIJ:  cpu time      2.1011: real time      2.1065
    TRIAL :  cpu time      1.9670: real time      1.9726
    CORREC:  cpu time      3.5018: real time      3.5111
    CHARGE:  cpu time      0.1719: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      8.2291: real time      8.2537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011450E-04  (-0.6849289E-05)
 number of electron     771.0000061 magnetization      -0.2228563
 augmentation part      164.0260531 magnetization      -0.3005835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.87619197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91389283
  PAW double counting   =     84591.93864376   -92028.05133799
  entropy T*S    EENTRO =        -0.02710183
  eigenvalues    EBANDS =    -21700.05609657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64411574 eV

  energy without entropy =    -1001.61701390  energy(sigma->0) =    -1001.63056482


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




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


    POTLOK:  cpu time      0.5215: real time      0.5230
    SETDIJ:  cpu time      2.1065: real time      2.1120
    TRIAL :  cpu time      1.9582: real time      1.9637
    CORREC:  cpu time      3.4752: real time      3.4845
    CHARGE:  cpu time      0.1520: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.2141: real time      8.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4639296E-05  (-0.5758265E-05)
 number of electron     771.0000061 magnetization      -0.2229021
 augmentation part      164.0257988 magnetization      -0.3005894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.82344144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91022924
  PAW double counting   =     84592.07986070   -92028.19406369
  entropy T*S    EENTRO =        -0.02710137
  eigenvalues    EBANDS =    -21700.10367918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64412037 eV

  energy without entropy =    -1001.61701900  energy(sigma->0) =    -1001.63056969


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




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


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      2.2700: real time      2.2758
    TRIAL :  cpu time      1.9354: real time      1.9409
    CORREC:  cpu time      3.4721: real time      3.4816
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      8.3130: real time      8.3354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4184039E-05  (-0.4951509E-05)
 number of electron     771.0000061 magnetization      -0.2229198
 augmentation part      164.0255758 magnetization      -0.3005899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.76984424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90684369
  PAW double counting   =     84592.19589715   -92028.30921330
  entropy T*S    EENTRO =        -0.02710120
  eigenvalues    EBANDS =    -21700.15478232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64412456 eV

  energy without entropy =    -1001.61702336  energy(sigma->0) =    -1001.63057396


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4730
    SETDIJ:  cpu time      2.1023: real time      2.1077
    TRIAL :  cpu time      2.0465: real time      2.0525
    CORREC:  cpu time      3.5360: real time      3.5455
    CHARGE:  cpu time      0.1784: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      8.3361: real time      8.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3810026E-05  (-0.4305949E-05)
 number of electron     771.0000061 magnetization      -0.2229509
 augmentation part      164.0253676 magnetization      -0.3005977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.72645289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90397477
  PAW double counting   =     84592.30424095   -92028.41749023
  entropy T*S    EENTRO =        -0.02710089
  eigenvalues    EBANDS =    -21700.19537560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64412837 eV

  energy without entropy =    -1001.61702748  energy(sigma->0) =    -1001.63057792


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4495
    SETDIJ:  cpu time      2.1056: real time      2.1110
    TRIAL :  cpu time      2.0265: real time      2.0323
    CORREC:  cpu time      3.4631: real time      3.4808
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      8.1971: real time      8.2282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3438123E-05  (-0.3747185E-05)
 number of electron     771.0000061 magnetization      -0.2229721
 augmentation part      164.0251823 magnetization      -0.3006036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.68693644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90142880
  PAW double counting   =     84592.39880187   -92028.51136322
  entropy T*S    EENTRO =        -0.02710067
  eigenvalues    EBANDS =    -21700.23303776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64413181 eV

  energy without entropy =    -1001.61703113  energy(sigma->0) =    -1001.63058147


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4511
    SETDIJ:  cpu time      2.1104: real time      2.1159
    TRIAL :  cpu time      1.9616: real time      1.9673
    CORREC:  cpu time      3.4945: real time      3.5040
    CHARGE:  cpu time      0.1811: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      8.1981: real time      8.2210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3058114E-05  (-0.3319248E-05)
 number of electron     771.0000061 magnetization      -0.2229943
 augmentation part      164.0250126 magnetization      -0.3006108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.65352324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89923878
  PAW double counting   =     84592.48412423   -92028.59609492
  entropy T*S    EENTRO =        -0.02710045
  eigenvalues    EBANDS =    -21700.26485487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64413486 eV

  energy without entropy =    -1001.61703441  energy(sigma->0) =    -1001.63058464


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5277: real time      0.5289
    SETDIJ:  cpu time      2.1049: real time      2.1104
    TRIAL :  cpu time      1.9553: real time      1.9609
    CORREC:  cpu time      3.5307: real time      3.5401
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      8.2723: real time      8.2943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2779358E-05  (-0.3012318E-05)
 number of electron     771.0000061 magnetization      -0.2230128
 augmentation part      164.0248549 magnetization      -0.3006174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.62396357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89731061
  PAW double counting   =     84592.56056095   -92028.67173612
  entropy T*S    EENTRO =        -0.02710027
  eigenvalues    EBANDS =    -21700.29328490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64413764 eV

  energy without entropy =    -1001.61703738  energy(sigma->0) =    -1001.63058751


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      2.1032: real time      2.1088
    TRIAL :  cpu time      1.9673: real time      1.9729
    CORREC:  cpu time      3.4704: real time      3.4797
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      8.1552: real time      8.1774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2627683E-05  (-0.2792269E-05)
 number of electron     771.0000061 magnetization      -0.2230303
 augmentation part      164.0247041 magnetization      -0.3006244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.59786361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89559441
  PAW double counting   =     84592.63115402   -92028.74143186
  entropy T*S    EENTRO =        -0.02710009
  eigenvalues    EBANDS =    -21700.31856880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64414027 eV

  energy without entropy =    -1001.61704018  energy(sigma->0) =    -1001.63059023


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4548
    SETDIJ:  cpu time      2.1077: real time      2.1132
    TRIAL :  cpu time      1.9735: real time      1.9791
    CORREC:  cpu time      3.4758: real time      3.4850
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      8.1639: real time      8.1865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2579080E-05  (-0.2579856E-05)
 number of electron     771.0000061 magnetization      -0.2230460
 augmentation part      164.0245592 magnetization      -0.3006312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.57429980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89404048
  PAW double counting   =     84592.69718101   -92028.80636762
  entropy T*S    EENTRO =        -0.02709993
  eigenvalues    EBANDS =    -21700.34167266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64414285 eV

  energy without entropy =    -1001.61704292  energy(sigma->0) =    -1001.63059288


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4515
    SETDIJ:  cpu time      2.1157: real time      2.1207
    TRIAL :  cpu time      2.0064: real time      2.0114
    CORREC:  cpu time      3.5292: real time      3.5425
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      8.2554: real time      8.2803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2477333E-05  (-0.2417116E-05)
 number of electron     771.0000061 magnetization      -0.2230607
 augmentation part      164.0244164 magnetization      -0.3006380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.55340060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89265310
  PAW double counting   =     84592.75867518   -92028.86656330
  entropy T*S    EENTRO =        -0.02709979
  eigenvalues    EBANDS =    -21700.36248560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64414533 eV

  energy without entropy =    -1001.61704554  energy(sigma->0) =    -1001.63059543


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4718
    SETDIJ:  cpu time      2.1088: real time      2.1142
    TRIAL :  cpu time      1.9527: real time      1.9582
    CORREC:  cpu time      3.5160: real time      3.5255
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      8.2105: real time      8.2326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2422748E-05  (-0.2250688E-05)
 number of electron     771.0000061 magnetization      -0.2230740
 augmentation part      164.0242741 magnetization      -0.3006447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.53477652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89140978
  PAW double counting   =     84592.81646423   -92028.92277195
  entropy T*S    EENTRO =        -0.02709965
  eigenvalues    EBANDS =    -21700.38144934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64414775 eV

  energy without entropy =    -1001.61704810  energy(sigma->0) =    -1001.63059792


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4724
    SETDIJ:  cpu time      2.1044: real time      2.1098
    TRIAL :  cpu time      1.9383: real time      1.9440
    CORREC:  cpu time      3.5068: real time      3.5165
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.1765: real time      8.1993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2305416E-05  (-0.2084140E-05)
 number of electron     771.0000061 magnetization      -0.2230860
 augmentation part      164.0241295 magnetization      -0.3006507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.51853791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89031519
  PAW double counting   =     84592.87060305   -92028.97503602
  entropy T*S    EENTRO =        -0.02709953
  eigenvalues    EBANDS =    -21700.39847053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415006 eV

  energy without entropy =    -1001.61705052  energy(sigma->0) =    -1001.63060029


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5105: real time      0.5119
    SETDIJ:  cpu time      2.1069: real time      2.1124
    TRIAL :  cpu time      1.9296: real time      1.9350
    CORREC:  cpu time      3.4891: real time      3.4985
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      8.1957: real time      8.2182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2104789E-05  (-0.1948946E-05)
 number of electron     771.0000061 magnetization      -0.2230970
 augmentation part      164.0239796 magnetization      -0.3006563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.50436615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88935089
  PAW double counting   =     84592.92116926   -92029.02347755
  entropy T*S    EENTRO =        -0.02709942
  eigenvalues    EBANDS =    -21700.41380491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415216 eV

  energy without entropy =    -1001.61705274  energy(sigma->0) =    -1001.63060245


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4996
    SETDIJ:  cpu time      2.1086: real time      2.1141
    TRIAL :  cpu time      1.9644: real time      1.9699
    CORREC:  cpu time      3.4850: real time      3.4945
    CHARGE:  cpu time      0.1523: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.2094: real time      8.2324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909924E-05  (-0.1842128E-05)
 number of electron     771.0000061 magnetization      -0.2231073
 augmentation part      164.0238225 magnetization      -0.3006615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.49172258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88848428
  PAW double counting   =     84592.96877131   -92029.06872275
  entropy T*S    EENTRO =        -0.02709932
  eigenvalues    EBANDS =    -21700.42794075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415407 eV

  energy without entropy =    -1001.61705475  energy(sigma->0) =    -1001.63060441


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      2.1087: real time      2.1139
    TRIAL :  cpu time      1.9571: real time      1.9620
    CORREC:  cpu time      3.5456: real time      3.5554
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      8.2228: real time      8.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741835E-05  (-0.1760085E-05)
 number of electron     771.0000061 magnetization      -0.2231170
 augmentation part      164.0236569 magnetization      -0.3006661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.48021953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88769262
  PAW double counting   =     84593.01389193   -92029.11124088
  entropy T*S    EENTRO =        -0.02709922
  eigenvalues    EBANDS =    -21700.44125647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415581 eV

  energy without entropy =    -1001.61705659  energy(sigma->0) =    -1001.63060620


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4513
    SETDIJ:  cpu time      2.1072: real time      2.1127
    TRIAL :  cpu time      1.9980: real time      2.0038
    CORREC:  cpu time      3.5046: real time      3.5142
    CHARGE:  cpu time      0.1607: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      8.2218: real time      8.2443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606764E-05  (-0.1677092E-05)
 number of electron     771.0000061 magnetization      -0.2231264
 augmentation part      164.0234840 magnetization      -0.3006704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.46962798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88696141
  PAW double counting   =     84593.05698781   -92029.15147205
  entropy T*S    EENTRO =        -0.02709913
  eigenvalues    EBANDS =    -21700.45398321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415742 eV

  energy without entropy =    -1001.61705829  energy(sigma->0) =    -1001.63060786


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      2.1031: real time      2.1088
    TRIAL :  cpu time      1.9198: real time      1.9253
    CORREC:  cpu time      3.5077: real time      3.5171
    CHARGE:  cpu time      0.1766: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      8.1641: real time      8.1865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1462657E-05  (-0.1595511E-05)
 number of electron     771.0000061 magnetization      -0.2231355
 augmentation part      164.0233048 magnetization      -0.3006744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.45989774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88628841
  PAW double counting   =     84593.09793788   -92029.18930587
  entropy T*S    EENTRO =        -0.02709904
  eigenvalues    EBANDS =    -21700.46615826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415888 eV

  energy without entropy =    -1001.61705984  energy(sigma->0) =    -1001.63060936


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4718
    SETDIJ:  cpu time      2.1011: real time      2.1066
    TRIAL :  cpu time      1.9549: real time      1.9606
    CORREC:  cpu time      3.5242: real time      3.5336
    CHARGE:  cpu time      0.1693: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      8.2210: real time      8.2433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318433E-05  (-0.1506570E-05)
 number of electron     771.0000061 magnetization      -0.2231442
 augmentation part      164.0231221 magnetization      -0.3006781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.45097199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88566979
  PAW double counting   =     84593.13680127   -92029.22481760
  entropy T*S    EENTRO =        -0.02709895
  eigenvalues    EBANDS =    -21700.47781847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416020 eV

  energy without entropy =    -1001.61706125  energy(sigma->0) =    -1001.63061073


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4562
    SETDIJ:  cpu time      2.1065: real time      2.1122
    TRIAL :  cpu time      1.9521: real time      1.9572
    CORREC:  cpu time      3.4765: real time      3.4856
    CHARGE:  cpu time      0.1542: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      8.1450: real time      8.1673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161359E-05  (-0.1420105E-05)
 number of electron     771.0000061 magnetization      -0.2231526
 augmentation part      164.0229377 magnetization      -0.3006814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.44285046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88510639
  PAW double counting   =     84593.17321097   -92029.25770076
  entropy T*S    EENTRO =        -0.02709887
  eigenvalues    EBANDS =    -21700.48890438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416136 eV

  energy without entropy =    -1001.61706250  energy(sigma->0) =    -1001.63061193


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4500
    SETDIJ:  cpu time      2.1310: real time      2.1365
    TRIAL :  cpu time      2.0181: real time      2.0312
    CORREC:  cpu time      3.5068: real time      3.5164
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.2581: real time      8.2882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011605E-05  (-0.1343041E-05)
 number of electron     771.0000061 magnetization      -0.2231607
 augmentation part      164.0227522 magnetization      -0.3006845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.43548878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88459490
  PAW double counting   =     84593.20728371   -92029.28811828
  entropy T*S    EENTRO =        -0.02709879
  eigenvalues    EBANDS =    -21700.49941088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416237 eV

  energy without entropy =    -1001.61706359  energy(sigma->0) =    -1001.63061298


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      2.1025: real time      2.1081
    TRIAL :  cpu time      2.1799: real time      2.1867
    CORREC:  cpu time      3.5518: real time      3.5613
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.4432: real time      8.4667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8827046E-06  (-0.1275032E-05)
 number of electron     771.0000061 magnetization      -0.2231685
 augmentation part      164.0225664 magnetization      -0.3006873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.42878669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88412872
  PAW double counting   =     84593.23926863   -92029.31634212
  entropy T*S    EENTRO =        -0.02709871
  eigenvalues    EBANDS =    -21700.50940883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416326 eV

  energy without entropy =    -1001.61706455  energy(sigma->0) =    -1001.63061390


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4710
    SETDIJ:  cpu time      2.1009: real time      2.1064
    TRIAL :  cpu time      1.9628: real time      1.9683
    CORREC:  cpu time      3.5077: real time      3.5170
    CHARGE:  cpu time      0.1652: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      8.2072: real time      8.2298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7732451E-06  (-0.1215486E-05)
 number of electron     771.0000061 magnetization      -0.2231760
 augmentation part      164.0223808 magnetization      -0.3006899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.42265585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88370165
  PAW double counting   =     84593.26941109   -92029.34264408
  entropy T*S    EENTRO =        -0.02709863
  eigenvalues    EBANDS =    -21700.51895396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416403 eV

  energy without entropy =    -1001.61706540  energy(sigma->0) =    -1001.63061471


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      2.0991: real time      2.1046
    TRIAL :  cpu time      1.9521: real time      1.9576
    CORREC:  cpu time      3.5024: real time      3.5122
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      8.1725: real time      8.1951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6804767E-06  (-0.1159069E-05)
 number of electron     771.0000061 magnetization      -0.2231834
 augmentation part      164.0221961 magnetization      -0.3006924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.41699426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88330703
  PAW double counting   =     84593.29793604   -92029.36727330
  entropy T*S    EENTRO =        -0.02709856
  eigenvalues    EBANDS =    -21700.52811743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416471 eV

  energy without entropy =    -1001.61706615  energy(sigma->0) =    -1001.63061543


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5038: real time      0.5075
    SETDIJ:  cpu time      2.1041: real time      2.1096
    TRIAL :  cpu time      1.9417: real time      1.9472
    CORREC:  cpu time      3.4936: real time      3.5031
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      8.2060: real time      8.2309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5972252E-06  (-0.1104938E-05)
 number of electron     771.0000061 magnetization      -0.2231905
 augmentation part      164.0220133 magnetization      -0.3006949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.41177176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88294274
  PAW double counting   =     84593.32488507   -92029.39030047
  entropy T*S    EENTRO =        -0.02709849
  eigenvalues    EBANDS =    -21700.53689816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416531 eV

  energy without entropy =    -1001.61706682  energy(sigma->0) =    -1001.63061606


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4972: real time      0.4987
    SETDIJ:  cpu time      2.1056: real time      2.1110
    TRIAL :  cpu time      1.9312: real time      1.9366
    CORREC:  cpu time      3.4639: real time      3.4732
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.1513: real time      8.1737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5245092E-06  (-0.1050458E-05)
 number of electron     771.0000061 magnetization      -0.2231973
 augmentation part      164.0218335 magnetization      -0.3006972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.40697417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88260814
  PAW double counting   =     84593.35028290   -92029.41176990
  entropy T*S    EENTRO =        -0.02709842
  eigenvalues    EBANDS =    -21700.54529015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416583 eV

  energy without entropy =    -1001.61706741  energy(sigma->0) =    -1001.63061662


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4487
    SETDIJ:  cpu time      2.1016: real time      2.1071
    TRIAL :  cpu time      1.9907: real time      1.9962
    CORREC:  cpu time      3.5029: real time      3.5121
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      8.1964: real time      8.2188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4557369E-06  (-0.9985059E-06)
 number of electron     771.0000061 magnetization      -0.2232040
 augmentation part      164.0216571 magnetization      -0.3006995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.40259433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88230218
  PAW double counting   =     84593.37414762   -92029.43173153
  entropy T*S    EENTRO =        -0.02709835
  eigenvalues    EBANDS =    -21700.55326764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416629 eV

  energy without entropy =    -1001.61706794  energy(sigma->0) =    -1001.63061711


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4498
    SETDIJ:  cpu time      2.1072: real time      2.1127
    TRIAL :  cpu time      1.9304: real time      1.9359
    CORREC:  cpu time      3.5420: real time      3.5528
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      8.1822: real time      8.2058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3940077E-06  (-0.9504285E-06)
 number of electron     771.0000061 magnetization      -0.2232105
 augmentation part      164.0214843 magnetization      -0.3007015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.39857025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88202095
  PAW double counting   =     84593.39666813   -92029.45038667
  entropy T*S    EENTRO =        -0.02709829
  eigenvalues    EBANDS =    -21700.56087632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416668 eV

  energy without entropy =    -1001.61706840  energy(sigma->0) =    -1001.63061754


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4505
    SETDIJ:  cpu time      2.0978: real time      2.1028
    TRIAL :  cpu time      1.9930: real time      1.9979
    CORREC:  cpu time      3.5562: real time      3.5659
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      8.2683: real time      8.2897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3409368E-06  (-0.9058584E-06)
 number of electron     771.0000061 magnetization      -0.2232168
 augmentation part      164.0213153 magnetization      -0.3007034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.39486815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88176200
  PAW double counting   =     84593.41790050   -92029.46780469
  entropy T*S    EENTRO =        -0.02709822
  eigenvalues    EBANDS =    -21700.56813424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416702 eV

  energy without entropy =    -1001.61706880  energy(sigma->0) =    -1001.63061791


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4726
    SETDIJ:  cpu time      2.1018: real time      2.1075
    TRIAL :  cpu time      1.9614: real time      1.9667
    CORREC:  cpu time      3.4917: real time      3.5005
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      8.1878: real time      8.2094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2949964E-06  (-0.8624212E-06)
 number of electron     771.0000061 magnetization      -0.2232228
 augmentation part      164.0211507 magnetization      -0.3007052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.39142390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88152100
  PAW double counting   =     84593.43810372   -92029.48425309
  entropy T*S    EENTRO =        -0.02709816
  eigenvalues    EBANDS =    -21700.57509266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416732 eV

  energy without entropy =    -1001.61706915  energy(sigma->0) =    -1001.63061824


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4958: real time      0.4972
    SETDIJ:  cpu time      2.1121: real time      2.1176
    TRIAL :  cpu time      1.9546: real time      1.9600
    CORREC:  cpu time      3.4831: real time      3.4924
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      8.2069: real time      8.2294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2522575E-06  (-0.8172436E-06)
 number of electron     771.0000061 magnetization      -0.2232287
 augmentation part      164.0209912 magnetization      -0.3007067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.38824091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88129852
  PAW double counting   =     84593.45714372   -92029.49961788
  entropy T*S    EENTRO =        -0.02709810
  eigenvalues    EBANDS =    -21700.58172870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416757 eV

  energy without entropy =    -1001.61706947  energy(sigma->0) =    -1001.63061852


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4535
    SETDIJ:  cpu time      2.1154: real time      2.1209
    TRIAL :  cpu time      1.9843: real time      1.9911
    CORREC:  cpu time      3.4728: real time      3.4820
    CHARGE:  cpu time      0.1528: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      8.1782: real time      8.2022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081651E-06  (-0.7738528E-06)
 number of electron     771.0000061 magnetization      -0.2232343
 augmentation part      164.0208370 magnetization      -0.3007081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.38529723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88109262
  PAW double counting   =     84593.47517911   -92029.51406805
  entropy T*S    EENTRO =        -0.02709805
  eigenvalues    EBANDS =    -21700.58805196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416778 eV

  energy without entropy =    -1001.61706973  energy(sigma->0) =    -1001.63061875


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      2.1211: real time      2.1265
    TRIAL :  cpu time      1.9654: real time      1.9710
    CORREC:  cpu time      3.4812: real time      3.4907
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      8.1787: real time      8.2008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674343E-06  (-0.7339295E-06)
 number of electron     771.0000061 magnetization      -0.2232398
 augmentation part      164.0206880 magnetization      -0.3007095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.38259550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88090371
  PAW double counting   =     84593.49210542   -92029.52751638
  entropy T*S    EENTRO =        -0.02709799
  eigenvalues    EBANDS =    -21700.59404298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416795 eV

  energy without entropy =    -1001.61706995  energy(sigma->0) =    -1001.63061895


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4916: real time      0.4928
    SETDIJ:  cpu time      2.0958: real time      2.1012
    TRIAL :  cpu time      1.9720: real time      1.9776
    CORREC:  cpu time      3.5003: real time      3.5099
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      8.2192: real time      8.2418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345179E-06  (-0.6976048E-06)
 number of electron     771.0000061 magnetization      -0.2232450
 augmentation part      164.0205438 magnetization      -0.3007107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.38010073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88072895
  PAW double counting   =     84593.50813978   -92029.54016950
  entropy T*S    EENTRO =        -0.02709794
  eigenvalues    EBANDS =    -21700.59974443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416808 eV

  energy without entropy =    -1001.61707014  energy(sigma->0) =    -1001.63061911


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      2.1079: real time      2.1136
    TRIAL :  cpu time      1.9655: real time      1.9710
    CORREC:  cpu time      3.5050: real time      3.5143
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      8.1898: real time      8.2117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1087319E-06  (-0.6630789E-06)
 number of electron     771.0000061 magnetization      -0.2232500
 augmentation part      164.0204045 magnetization      -0.3007119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.37781303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88056845
  PAW double counting   =     84593.52328428   -92029.55202951
  entropy T*S    EENTRO =        -0.02709789
  eigenvalues    EBANDS =    -21700.60515627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416819 eV

  energy without entropy =    -1001.61707030  energy(sigma->0) =    -1001.63061924


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4811
    SETDIJ:  cpu time      2.1061: real time      2.1116
    TRIAL :  cpu time      1.9235: real time      1.9289
    CORREC:  cpu time      3.5850: real time      3.5943
    CHARGE:  cpu time      0.1802: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      8.2757: real time      8.2980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8780626E-07  (-0.6313954E-06)
 number of electron     771.0000061 magnetization      -0.2232549
 augmentation part      164.0202698 magnetization      -0.3007131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.37572007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88042104
  PAW double counting   =     84593.53764395   -92029.56319569
  entropy T*S    EENTRO =        -0.02709784
  eigenvalues    EBANDS =    -21700.61029546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416828 eV

  energy without entropy =    -1001.61707043  energy(sigma->0) =    -1001.63061936


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4855: real time      0.4866
    SETDIJ:  cpu time      2.1345: real time      2.1400
    TRIAL :  cpu time      1.9470: real time      1.9526
    CORREC:  cpu time      3.5304: real time      3.5400
    CHARGE:  cpu time      0.1586: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      8.2570: real time      8.2794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7286144E-07  (-0.6010158E-06)
 number of electron     771.0000061 magnetization      -0.2232595
 augmentation part      164.0201395 magnetization      -0.3007142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.37381599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88028639
  PAW double counting   =     84593.55123595   -92029.57368295
  entropy T*S    EENTRO =        -0.02709780
  eigenvalues    EBANDS =    -21700.61516974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416835 eV

  energy without entropy =    -1001.61707055  energy(sigma->0) =    -1001.63061945


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      2.1095: real time      2.1150
    TRIAL :  cpu time      1.9632: real time      1.9688
    CORREC:  cpu time      3.4868: real time      3.4963
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.1608: real time      8.1832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6174378E-07  (-0.5700919E-06)
 number of electron     771.0000061 magnetization      -0.2232639
 augmentation part      164.0200138 magnetization      -0.3007153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.37210354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88016452
  PAW double counting   =     84593.56408168   -92029.58350525
  entropy T*S    EENTRO =        -0.02709775
  eigenvalues    EBANDS =    -21700.61978386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416841 eV

  energy without entropy =    -1001.61707066  energy(sigma->0) =    -1001.63061954


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      2.1030: real time      2.1087
    TRIAL :  cpu time      1.9723: real time      1.9778
    CORREC:  cpu time      3.5218: real time      3.5311
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      8.2144: real time      8.2366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5304173E-07  (-0.5416112E-06)
 number of electron     771.0000061 magnetization      -0.2232682
 augmentation part      164.0198925 magnetization      -0.3007164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.37061254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88005730
  PAW double counting   =     84593.57612878   -92029.59260744
  entropy T*S    EENTRO =        -0.02709771
  eigenvalues    EBANDS =    -21700.62411264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416846 eV

  energy without entropy =    -1001.61707076  energy(sigma->0) =    -1001.63061961


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4530
    SETDIJ:  cpu time      2.1153: real time      2.1207
    TRIAL :  cpu time      1.9815: real time      1.9871
    CORREC:  cpu time      3.5621: real time      3.5715
    CHARGE:  cpu time      0.1560: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.2673: real time      8.2901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4741014E-07  (-0.5168625E-06)
 number of electron     771.0000061 magnetization      -0.2232722
 augmentation part      164.0197751 magnetization      -0.3007173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36932778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87996357
  PAW double counting   =     84593.58744120   -92029.60104742
  entropy T*S    EENTRO =        -0.02709767
  eigenvalues    EBANDS =    -21700.62817619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416851 eV

  energy without entropy =    -1001.61707084  energy(sigma->0) =    -1001.63061968


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      2.1058: real time      2.1112
    TRIAL :  cpu time      1.9515: real time      1.9571
    CORREC:  cpu time      3.4643: real time      3.4750
    CHARGE:  cpu time      0.1872: real time      0.1876
    --------------------------------------------
      LOOP:  cpu time      8.1604: real time      8.1840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4303001E-07  (-0.4932408E-06)
 number of electron     771.0000061 magnetization      -0.2232761
 augmentation part      164.0196615 magnetization      -0.3007182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36819666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87988014
  PAW double counting   =     84593.59808508   -92029.60889470
  entropy T*S    EENTRO =        -0.02709763
  eigenvalues    EBANDS =    -21700.63202059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416855 eV

  energy without entropy =    -1001.61707093  energy(sigma->0) =    -1001.63061974


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4899: real time      0.4911
    SETDIJ:  cpu time      2.1016: real time      2.1070
    TRIAL :  cpu time      1.9603: real time      1.9658
    CORREC:  cpu time      3.4934: real time      3.5031
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      8.2016: real time      8.2243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3927562E-07  (-0.4708622E-06)
 number of electron     771.0000061 magnetization      -0.2232797
 augmentation part      164.0195519 magnetization      -0.3007190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36720248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87980577
  PAW double counting   =     84593.60811530   -92029.61620619
  entropy T*S    EENTRO =        -0.02709759
  eigenvalues    EBANDS =    -21700.63565920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416859 eV

  energy without entropy =    -1001.61707100  energy(sigma->0) =    -1001.63061980


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4505
    SETDIJ:  cpu time      2.1045: real time      2.1102
    TRIAL :  cpu time      1.9546: real time      1.9618
    CORREC:  cpu time      3.4773: real time      3.4869
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      8.1398: real time      8.2201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3313471E-07  (-0.4505001E-06)
 number of electron     771.0000061 magnetization      -0.2232832
 augmentation part      164.0194459 magnetization      -0.3007198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36632378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87973920
  PAW double counting   =     84593.61754318   -92029.62299964
  entropy T*S    EENTRO =        -0.02709756
  eigenvalues    EBANDS =    -21700.63910582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416863 eV

  energy without entropy =    -1001.61707107  energy(sigma->0) =    -1001.63061985


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4568
    SETDIJ:  cpu time      2.1126: real time      2.1180
    TRIAL :  cpu time      2.0096: real time      2.0152
    CORREC:  cpu time      3.4882: real time      3.4976
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      8.2231: real time      8.2454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2987508E-07  (-0.4315671E-06)
 number of electron     771.0000061 magnetization      -0.2232866
 augmentation part      164.0193433 magnetization      -0.3007204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36554604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87967934
  PAW double counting   =     84593.62645026   -92029.62934945
  entropy T*S    EENTRO =        -0.02709752
  eigenvalues    EBANDS =    -21700.64238104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416866 eV

  energy without entropy =    -1001.61707113  energy(sigma->0) =    -1001.63061989


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4881
    SETDIJ:  cpu time      2.1054: real time      2.1108
    TRIAL :  cpu time      2.0131: real time      2.0188
    CORREC:  cpu time      3.4783: real time      3.4876
    CHARGE:  cpu time      0.1523: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.2369: real time      8.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2719753E-07  (-0.4139084E-06)
 number of electron     771.0000061 magnetization      -0.2232897
 augmentation part      164.0192440 magnetization      -0.3007211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36485665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87962549
  PAW double counting   =     84593.63487750   -92029.63529510
  entropy T*S    EENTRO =        -0.02709749
  eigenvalues    EBANDS =    -21700.64549824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416868 eV

  energy without entropy =    -1001.61707119  energy(sigma->0) =    -1001.63061994


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      2.1057: real time      2.1112
    TRIAL :  cpu time      1.9952: real time      2.0008
    CORREC:  cpu time      3.4917: real time      3.5014
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      8.2126: real time      8.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504385E-07  (-0.3972057E-06)
 number of electron     771.0000061 magnetization      -0.2232928
 augmentation part      164.0191478 magnetization      -0.3007217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36423855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87957646
  PAW double counting   =     84593.64289637   -92029.64090590
  entropy T*S    EENTRO =        -0.02709746
  eigenvalues    EBANDS =    -21700.64847543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416871 eV

  energy without entropy =    -1001.61707125  energy(sigma->0) =    -1001.63061998


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4700: real time      0.4711
    SETDIJ:  cpu time      2.1108: real time      2.1163
    TRIAL :  cpu time      1.9510: real time      1.9565
    CORREC:  cpu time      3.4992: real time      3.5088
    CHARGE:  cpu time      0.1780: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      8.2097: real time      8.2322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2396700E-07  (-0.3809392E-06)
 number of electron     771.0000061 magnetization      -0.2232956
 augmentation part      164.0190549 magnetization      -0.3007223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36369009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87953222
  PAW double counting   =     84593.65050722   -92029.64618071
  entropy T*S    EENTRO =        -0.02709743
  eigenvalues    EBANDS =    -21700.65131574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416873 eV

  energy without entropy =    -1001.61707130  energy(sigma->0) =    -1001.63062002


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4926: real time      0.4941
    SETDIJ:  cpu time      2.1130: real time      2.1184
    TRIAL :  cpu time      1.9164: real time      1.9218
    CORREC:  cpu time      3.5671: real time      3.5766
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      8.2436: real time      8.2659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2249726E-07  (-0.3656056E-06)
 number of electron     771.0000061 magnetization      -0.2232984
 augmentation part      164.0189649 magnetization      -0.3007228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36320737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87949247
  PAW double counting   =     84593.65771981   -92029.65112824
  entropy T*S    EENTRO =        -0.02709741
  eigenvalues    EBANDS =    -21700.65402383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416876 eV

  energy without entropy =    -1001.61707135  energy(sigma->0) =    -1001.63062005


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4530
    SETDIJ:  cpu time      2.1208: real time      2.1263
    TRIAL :  cpu time      1.9495: real time      1.9549
    CORREC:  cpu time      3.5117: real time      3.5210
    CHARGE:  cpu time      0.1792: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      8.2137: real time      8.2364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2080924E-07  (-0.3516563E-06)
 number of electron     771.0000061 magnetization      -0.2233010
 augmentation part      164.0188779 magnetization      -0.3007232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36278080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87945663
  PAW double counting   =     84593.66456123   -92029.65577567
  entropy T*S    EENTRO =        -0.02709738
  eigenvalues    EBANDS =    -21700.65660860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416878 eV

  energy without entropy =    -1001.61707140  energy(sigma->0) =    -1001.63062009


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4865
    SETDIJ:  cpu time      2.1154: real time      2.1209
    TRIAL :  cpu time      1.9955: real time      2.0011
    CORREC:  cpu time      3.5866: real time      3.5966
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      8.3370: real time      8.3598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995068E-07  (-0.3381127E-06)
 number of electron     771.0000061 magnetization      -0.2233035
 augmentation part      164.0187936 magnetization      -0.3007235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36239412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87942366
  PAW double counting   =     84593.67108103   -92029.66016905
  entropy T*S    EENTRO =        -0.02709735
  eigenvalues    EBANDS =    -21700.65908877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416880 eV

  energy without entropy =    -1001.61707144  energy(sigma->0) =    -1001.63062012


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      2.1173: real time      2.1230
    TRIAL :  cpu time      2.0511: real time      2.0569
    CORREC:  cpu time      3.5483: real time      3.5577
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.3290: real time      8.3518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1896115E-07  (-0.3256538E-06)
 number of electron     771.0000061 magnetization      -0.2233058
 augmentation part      164.0187118 magnetization      -0.3007238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36205034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87939379
  PAW double counting   =     84593.67727948   -92029.66430564
  entropy T*S    EENTRO =        -0.02709733
  eigenvalues    EBANDS =    -21700.66146458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416882 eV

  energy without entropy =    -1001.61707148  energy(sigma->0) =    -1001.63062015


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      2.1142: real time      2.1197
    TRIAL :  cpu time      1.9819: real time      1.9873
    CORREC:  cpu time      3.5039: real time      3.5133
    CHARGE:  cpu time      0.1549: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.2081: real time      8.2310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910666E-07  (-0.3138805E-06)
 number of electron     771.0000061 magnetization      -0.2233081
 augmentation part      164.0186326 magnetization      -0.3007240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36174301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87936655
  PAW double counting   =     84593.68318072   -92029.66820531
  entropy T*S    EENTRO =        -0.02709731
  eigenvalues    EBANDS =    -21700.66374629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416883 eV

  energy without entropy =    -1001.61707153  energy(sigma->0) =    -1001.63062018


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4885: real time      0.4897
    SETDIJ:  cpu time      2.1211: real time      2.1263
    TRIAL :  cpu time      1.9692: real time      1.9740
    CORREC:  cpu time      3.5503: real time      3.5600
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      8.3032: real time      8.3249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1896115E-07  (-0.3025644E-06)
 number of electron     771.0000061 magnetization      -0.2233102
 augmentation part      164.0185559 magnetization      -0.3007241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36146791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87934171
  PAW double counting   =     84593.68879639   -92029.67187842
  entropy T*S    EENTRO =        -0.02709729
  eigenvalues    EBANDS =    -21700.66593914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416885 eV

  energy without entropy =    -1001.61707157  energy(sigma->0) =    -1001.63062021


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4753
    SETDIJ:  cpu time      2.1228: real time      2.1283
    TRIAL :  cpu time      1.9872: real time      1.9929
    CORREC:  cpu time      3.5033: real time      3.5129
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      8.2416: real time      8.2642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823355E-07  (-0.2915253E-06)
 number of electron     771.0000061 magnetization      -0.2233123
 augmentation part      164.0184815 magnetization      -0.3007241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36122277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87931916
  PAW double counting   =     84593.69413658   -92029.67533573
  entropy T*S    EENTRO =        -0.02709727
  eigenvalues    EBANDS =    -21700.66804466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416887 eV

  energy without entropy =    -1001.61707161  energy(sigma->0) =    -1001.63062024


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4721
    SETDIJ:  cpu time      2.4038: real time      2.4100
    TRIAL :  cpu time      1.9574: real time      1.9629
    CORREC:  cpu time      3.4897: real time      3.4990
    CHARGE:  cpu time      0.1634: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      8.4858: real time      8.5094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1768058E-07  (-0.2815541E-06)
 number of electron     771.0000061 magnetization      -0.2233142
 augmentation part      164.0184094 magnetization      -0.3007241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36100795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87929891
  PAW double counting   =     84593.69920908   -92029.67858297
  entropy T*S    EENTRO =        -0.02709725
  eigenvalues    EBANDS =    -21700.67006453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416889 eV

  energy without entropy =    -1001.61707164  energy(sigma->0) =    -1001.63062027


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4709: real time      0.4720
    SETDIJ:  cpu time      2.1009: real time      2.1063
    TRIAL :  cpu time      2.0120: real time      2.3097
    CORREC:  cpu time      3.5412: real time      3.5506
    CHARGE:  cpu time      0.1546: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      8.2806: real time      8.5948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722947E-07  (-0.2724647E-06)
 number of electron     771.0000061 magnetization      -0.2233161
 augmentation part      164.0183393 magnetization      -0.3007240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36081468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87928039
  PAW double counting   =     84593.70403950   -92029.68164279
  entropy T*S    EENTRO =        -0.02709723
  eigenvalues    EBANDS =    -21700.67200991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416891 eV

  energy without entropy =    -1001.61707168  energy(sigma->0) =    -1001.63062029


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      2.1031: real time      2.1088
    TRIAL :  cpu time      1.9442: real time      1.9496
    CORREC:  cpu time      3.5853: real time      3.5971
    CHARGE:  cpu time      0.1827: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      8.2730: real time      8.2982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1752051E-07  (-0.2640354E-06)
 number of electron     771.0000061 magnetization      -0.2233178
 augmentation part      164.0182713 magnetization      -0.3007238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36063437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87926307
  PAW double counting   =     84593.70864396   -92029.68452942
  entropy T*S    EENTRO =        -0.02709721
  eigenvalues    EBANDS =    -21700.67389077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416892 eV

  energy without entropy =    -1001.61707171  energy(sigma->0) =    -1001.63062032


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4623
    SETDIJ:  cpu time      2.1107: real time      2.1161
    TRIAL :  cpu time      1.9496: real time      1.9552
    CORREC:  cpu time      3.5668: real time      3.5765
    CHARGE:  cpu time      0.1766: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      8.2656: real time      8.2885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795706E-07  (-0.2559438E-06)
 number of electron     771.0000061 magnetization      -0.2233195
 augmentation part      164.0182051 magnetization      -0.3007236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36045933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87924646
  PAW double counting   =     84593.71304985   -92029.68726885
  entropy T*S    EENTRO =        -0.02709719
  eigenvalues    EBANDS =    -21700.67571569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416894 eV

  energy without entropy =    -1001.61707175  energy(sigma->0) =    -1001.63062035


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4754: real time      0.4765
    SETDIJ:  cpu time      2.1014: real time      2.1069
    TRIAL :  cpu time      1.9756: real time      1.9813
    CORREC:  cpu time      3.5485: real time      3.5582
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      8.2555: real time      8.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1757871E-07  (-0.2485087E-06)
 number of electron     771.0000061 magnetization      -0.2233211
 augmentation part      164.0181408 magnetization      -0.3007233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36028402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87923018
  PAW double counting   =     84593.71727386   -92029.68987745
  entropy T*S    EENTRO =        -0.02709718
  eigenvalues    EBANDS =    -21700.67749016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416896 eV

  energy without entropy =    -1001.61707178  energy(sigma->0) =    -1001.63062037


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4789: real time      0.4803
    SETDIJ:  cpu time      2.1039: real time      2.1094
    TRIAL :  cpu time      1.9766: real time      1.9822
    CORREC:  cpu time      3.4885: real time      3.4977
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      8.2062: real time      8.2285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1769513E-07  (-0.2411706E-06)
 number of electron     771.0000061 magnetization      -0.2233227
 augmentation part      164.0180783 magnetization      -0.3007229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.36010668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87921406
  PAW double counting   =     84593.72133338   -92029.69236987
  entropy T*S    EENTRO =        -0.02709716
  eigenvalues    EBANDS =    -21700.67921852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416898 eV

  energy without entropy =    -1001.61707182  energy(sigma->0) =    -1001.63062040


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      2.1075: real time      2.1130
    TRIAL :  cpu time      2.0112: real time      2.0168
    CORREC:  cpu time      3.4652: real time      3.4745
    CHARGE:  cpu time      0.1525: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      8.1900: real time      8.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741864E-07  (-0.2336657E-06)
 number of electron     771.0000061 magnetization      -0.2233241
 augmentation part      164.0180177 magnetization      -0.3007225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35992715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87919805
  PAW double counting   =     84593.72523599   -92029.69475336
  entropy T*S    EENTRO =        -0.02709715
  eigenvalues    EBANDS =    -21700.68090119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416899 eV

  energy without entropy =    -1001.61707185  energy(sigma->0) =    -1001.63062042


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4538
    SETDIJ:  cpu time      2.1052: real time      2.1106
    TRIAL :  cpu time      1.9952: real time      2.0007
    CORREC:  cpu time      3.4890: real time      3.4987
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      8.2146: real time      8.2368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1690933E-07  (-0.2262891E-06)
 number of electron     771.0000061 magnetization      -0.2233255
 augmentation part      164.0179588 magnetization      -0.3007221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35974887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87918234
  PAW double counting   =     84593.72898458   -92029.69703038
  entropy T*S    EENTRO =        -0.02709713
  eigenvalues    EBANDS =    -21700.68253536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416901 eV

  energy without entropy =    -1001.61707188  energy(sigma->0) =    -1001.63062045


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.5015: real time      0.5027
    SETDIJ:  cpu time      2.1075: real time      2.1129
    TRIAL :  cpu time      1.9477: real time      1.9532
    CORREC:  cpu time      3.5434: real time      3.5531
    CHARGE:  cpu time      0.1807: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      8.2819: real time      8.3045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615263E-07  (-0.2193058E-06)
 number of electron     771.0000061 magnetization      -0.2233269
 augmentation part      164.0179018 magnetization      -0.3007217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35957427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87916704
  PAW double counting   =     84593.73258604   -92029.69920626
  entropy T*S    EENTRO =        -0.02709712
  eigenvalues    EBANDS =    -21700.68412027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416903 eV

  energy without entropy =    -1001.61707191  energy(sigma->0) =    -1001.63062047


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4753
    SETDIJ:  cpu time      2.1013: real time      2.1067
    TRIAL :  cpu time      2.0087: real time      2.0143
    CORREC:  cpu time      3.5687: real time      3.5783
    CHARGE:  cpu time      0.1579: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      8.3116: real time      8.3342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568696E-07  (-0.2129397E-06)
 number of electron     771.0000061 magnetization      -0.2233282
 augmentation part      164.0178463 magnetization      -0.3007212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35940245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87915209
  PAW double counting   =     84593.73605287   -92029.70129154
  entropy T*S    EENTRO =        -0.02709711
  eigenvalues    EBANDS =    -21700.68565873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416904 eV

  energy without entropy =    -1001.61707194  energy(sigma->0) =    -1001.63062049


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.5423: real time      0.5438
    SETDIJ:  cpu time      2.1062: real time      2.1117
    TRIAL :  cpu time      1.9963: real time      2.0020
    CORREC:  cpu time      3.5115: real time      3.5210
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      8.3151: real time      8.3381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1557055E-07  (-0.2065337E-06)
 number of electron     771.0000061 magnetization      -0.2233294
 augmentation part      164.0177924 magnetization      -0.3007208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35922965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87913726
  PAW double counting   =     84593.73939316   -92029.70329216
  entropy T*S    EENTRO =        -0.02709709
  eigenvalues    EBANDS =    -21700.68715640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416906 eV

  energy without entropy =    -1001.61707197  energy(sigma->0) =    -1001.63062051


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.5055: real time      0.5067
    SETDIJ:  cpu time      2.1084: real time      2.1139
    TRIAL :  cpu time      1.9954: real time      2.0010
    CORREC:  cpu time      3.4933: real time      3.5029
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      8.2556: real time      8.2783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504668E-07  (-0.2002950E-06)
 number of electron     771.0000061 magnetization      -0.2233307
 augmentation part      164.0177401 magnetization      -0.3007204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35905807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87912267
  PAW double counting   =     84593.74261787   -92029.70521803
  entropy T*S    EENTRO =        -0.02709708
  eigenvalues    EBANDS =    -21700.68861225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416907 eV

  energy without entropy =    -1001.61707199  energy(sigma->0) =    -1001.63062053


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      2.1011: real time      2.1069
    TRIAL :  cpu time      1.9813: real time      1.9868
    CORREC:  cpu time      3.5258: real time      3.5351
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.2164: real time      8.2385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1481385E-07  (-0.1939881E-06)
 number of electron     771.0000061 magnetization      -0.2233318
 augmentation part      164.0176894 magnetization      -0.3007200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35889018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87910845
  PAW double counting   =     84593.74572815   -92029.70706826
  entropy T*S    EENTRO =        -0.02709707
  eigenvalues    EBANDS =    -21700.69002601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416909 eV

  energy without entropy =    -1001.61707202  energy(sigma->0) =    -1001.63062055


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4721: real time      0.4734
    SETDIJ:  cpu time      2.1094: real time      2.1149
    TRIAL :  cpu time      1.9585: real time      1.9640
    CORREC:  cpu time      3.5269: real time      3.5362
    CHARGE:  cpu time      0.1535: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      8.2213: real time      8.2439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392618E-07  (-0.1873650E-06)
 number of electron     771.0000061 magnetization      -0.2233330
 augmentation part      164.0176403 magnetization      -0.3007195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35872421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87909452
  PAW double counting   =     84593.74872447   -92029.70884449
  entropy T*S    EENTRO =        -0.02709706
  eigenvalues    EBANDS =    -21700.69139816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416910 eV

  energy without entropy =    -1001.61707204  energy(sigma->0) =    -1001.63062057


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      2.0987: real time      2.1042
    TRIAL :  cpu time      1.9682: real time      1.9738
    CORREC:  cpu time      3.5611: real time      3.5709
    CHARGE:  cpu time      0.1546: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      8.2402: real time      8.2629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267472E-07  (-0.1808579E-06)
 number of electron     771.0000061 magnetization      -0.2233340
 augmentation part      164.0175928 magnetization      -0.3007191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35856712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87908132
  PAW double counting   =     84593.75159011   -92029.71052921
  entropy T*S    EENTRO =        -0.02709705
  eigenvalues    EBANDS =    -21700.69272299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416912 eV

  energy without entropy =    -1001.61707207  energy(sigma->0) =    -1001.63062059


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      2.1028: real time      2.1083
    TRIAL :  cpu time      1.9567: real time      1.9622
    CORREC:  cpu time      3.4719: real time      3.4815
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      8.1572: real time      8.1797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114677E-07  (-0.1747534E-06)
 number of electron     771.0000061 magnetization      -0.2233351
 augmentation part      164.0175469 magnetization      -0.3007186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35841769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87906874
  PAW double counting   =     84593.75433519   -92029.71213228
  entropy T*S    EENTRO =        -0.02709704
  eigenvalues    EBANDS =    -21700.69400187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416913 eV

  energy without entropy =    -1001.61707209  energy(sigma->0) =    -1001.63062061


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      2.0948: real time      2.1005
    TRIAL :  cpu time      1.9683: real time      1.9738
    CORREC:  cpu time      3.4899: real time      3.4992
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.1774: real time      8.1994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9968062E-08  (-0.1688934E-06)
 number of electron     771.0000061 magnetization      -0.2233361
 augmentation part      164.0175025 magnetization      -0.3007181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35827660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87905680
  PAW double counting   =     84593.75697148   -92029.71366280
  entropy T*S    EENTRO =        -0.02709703
  eigenvalues    EBANDS =    -21700.69523682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416914 eV

  energy without entropy =    -1001.61707211  energy(sigma->0) =    -1001.63062062


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4525
    SETDIJ:  cpu time      2.1086: real time      2.1141
    TRIAL :  cpu time      1.9293: real time      1.9347
    CORREC:  cpu time      3.4568: real time      3.4661
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      8.0990: real time      8.1210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9153155E-08  (-0.1634212E-06)
 number of electron     771.0000061 magnetization      -0.2233371
 augmentation part      164.0174594 magnetization      -0.3007176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35814335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87904546
  PAW double counting   =     84593.75950060   -92029.71512161
  entropy T*S    EENTRO =        -0.02709702
  eigenvalues    EBANDS =    -21700.69642905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416915 eV

  energy without entropy =    -1001.61707213  energy(sigma->0) =    -1001.63062064


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4558
    SETDIJ:  cpu time      2.1855: real time      2.1912
    TRIAL :  cpu time      2.0108: real time      2.0164
    CORREC:  cpu time      3.4883: real time      3.4975
    CHARGE:  cpu time      0.1586: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      8.2987: real time      8.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7916242E-08  (-0.1581861E-06)
 number of electron     771.0000061 magnetization      -0.2233380
 augmentation part      164.0174177 magnetization      -0.3007172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35801625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87903458
  PAW double counting   =     84593.76193077   -92029.71651543
  entropy T*S    EENTRO =        -0.02709701
  eigenvalues    EBANDS =    -21700.69758164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416915 eV

  energy without entropy =    -1001.61707215  energy(sigma->0) =    -1001.63062065


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.5200: real time      0.5213
    SETDIJ:  cpu time      2.1001: real time      2.1056
    TRIAL :  cpu time      1.9793: real time      1.9849
    CORREC:  cpu time      3.4782: real time      3.4877
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      8.2457: real time      8.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7479684E-08  (-0.1530674E-06)
 number of electron     771.0000061 magnetization      -0.2233389
 augmentation part      164.0173774 magnetization      -0.3007167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35789498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87902413
  PAW double counting   =     84593.76427090   -92029.71785175
  entropy T*S    EENTRO =        -0.02709700
  eigenvalues    EBANDS =    -21700.69869629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416916 eV

  energy without entropy =    -1001.61707216  energy(sigma->0) =    -1001.63062066


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      2.0986: real time      2.1040
    TRIAL :  cpu time      1.9597: real time      1.9652
    CORREC:  cpu time      3.4897: real time      3.4992
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      8.1612: real time      8.1835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6286427E-08  (-0.1484421E-06)
 number of electron     771.0000061 magnetization      -0.2233398
 augmentation part      164.0173382 magnetization      -0.3007163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35777907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87901406
  PAW double counting   =     84593.76652409   -92029.71913345
  entropy T*S    EENTRO =        -0.02709699
  eigenvalues    EBANDS =    -21700.69977364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416917 eV

  energy without entropy =    -1001.61707218  energy(sigma->0) =    -1001.63062067


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4781
    SETDIJ:  cpu time      2.1101: real time      2.1155
    TRIAL :  cpu time      1.9530: real time      1.9585
    CORREC:  cpu time      3.4951: real time      3.5044
    CHARGE:  cpu time      0.1557: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      8.1916: real time      8.2139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5602487E-08  (-0.1439851E-06)
 number of electron     771.0000061 magnetization      -0.2233407
 augmentation part      164.0173003 magnetization      -0.3007159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35766519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87900416
  PAW double counting   =     84593.76869822   -92029.72036662
  entropy T*S    EENTRO =        -0.02709698
  eigenvalues    EBANDS =    -21700.70081859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416917 eV

  energy without entropy =    -1001.61707219  energy(sigma->0) =    -1001.63062068


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.5347: real time      0.5363
    SETDIJ:  cpu time      2.1144: real time      2.1199
    TRIAL :  cpu time      1.9177: real time      1.9230
    CORREC:  cpu time      3.5244: real time      3.5337
    CHARGE:  cpu time      0.1522: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.2445: real time      8.2672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5034963E-08  (-0.1395813E-06)
 number of electron     771.0000061 magnetization      -0.2233415
 augmentation part      164.0172634 magnetization      -0.3007154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35755264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87899445
  PAW double counting   =     84593.77078733   -92029.72154411
  entropy T*S    EENTRO =        -0.02709697
  eigenvalues    EBANDS =    -21700.70183306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416918 eV

  energy without entropy =    -1001.61707221  energy(sigma->0) =    -1001.63062069


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      2.1150: real time      2.1205
    TRIAL :  cpu time      1.9566: real time      1.9621
    CORREC:  cpu time      3.5584: real time      3.5682
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.2350: real time      8.2573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4423782E-08  (-0.1351672E-06)
 number of electron     771.0000061 magnetization      -0.2233423
 augmentation part      164.0172278 magnetization      -0.3007151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35744199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87898493
  PAW double counting   =     84593.77279726   -92029.72267133
  entropy T*S    EENTRO =        -0.02709696
  eigenvalues    EBANDS =    -21700.70281692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416918 eV

  energy without entropy =    -1001.61707222  energy(sigma->0) =    -1001.63062070


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      2.1096: real time      2.1151
    TRIAL :  cpu time      1.9519: real time      1.9573
    CORREC:  cpu time      3.5653: real time      3.5756
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      8.2340: real time      8.2571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3652531E-08  (-0.1305757E-06)
 number of electron     771.0000061 magnetization      -0.2233431
 augmentation part      164.0171933 magnetization      -0.3007147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35733542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87897575
  PAW double counting   =     84593.77473373   -92029.72375308
  entropy T*S    EENTRO =        -0.02709696
  eigenvalues    EBANDS =    -21700.70376904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707223  energy(sigma->0) =    -1001.63062071


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4546
    SETDIJ:  cpu time      2.1085: real time      2.1140
    TRIAL :  cpu time      2.0178: real time      2.0234
    CORREC:  cpu time      3.5613: real time      3.5708
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      8.2993: real time      8.3220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2663000E-08  (-0.1261631E-06)
 number of electron     771.0000061 magnetization      -0.2233439
 augmentation part      164.0171599 magnetization      -0.3007144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35723757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87896723
  PAW double counting   =     84593.77658342   -92029.72477561
  entropy T*S    EENTRO =        -0.02709695
  eigenvalues    EBANDS =    -21700.70468552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707224  energy(sigma->0) =    -1001.63062071


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4518
    SETDIJ:  cpu time      2.0972: real time      2.1027
    TRIAL :  cpu time      1.9349: real time      1.9403
    CORREC:  cpu time      3.4841: real time      3.4932
    CHARGE:  cpu time      0.1598: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      8.1273: real time      8.1496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240995E-08  (-0.1219325E-06)
 number of electron     771.0000061 magnetization      -0.2233446
 augmentation part      164.0171275 magnetization      -0.3007140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35715090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87895950
  PAW double counting   =     84593.77834774   -92029.72573820
  entropy T*S    EENTRO =        -0.02709694
  eigenvalues    EBANDS =    -21700.70556622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707225  energy(sigma->0) =    -1001.63062072


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.5158: real time      0.5170
    SETDIJ:  cpu time      2.0958: real time      2.1012
    TRIAL :  cpu time      1.9472: real time      1.9527
    CORREC:  cpu time      3.4724: real time      3.4821
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      8.1916: real time      8.2143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469743E-08  (-0.1178475E-06)
 number of electron     771.0000061 magnetization      -0.2233453
 augmentation part      164.0170962 magnetization      -0.3007137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35707295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87895241
  PAW double counting   =     84593.78003660   -92029.72665019
  entropy T*S    EENTRO =        -0.02709693
  eigenvalues    EBANDS =    -21700.70641396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707226  energy(sigma->0) =    -1001.63062073


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      2.0906: real time      2.0960
    TRIAL :  cpu time      1.9299: real time      1.9353
    CORREC:  cpu time      3.5065: real time      3.5162
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      8.1346: real time      8.1566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062290E-08  (-0.1140703E-06)
 number of electron     771.0000061 magnetization      -0.2233460
 augmentation part      164.0170659 magnetization      -0.3007134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35700396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87894598
  PAW double counting   =     84593.78165166   -92029.72751205
  entropy T*S    EENTRO =        -0.02709693
  eigenvalues    EBANDS =    -21700.70722972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707227  energy(sigma->0) =    -1001.63062073


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      2.0984: real time      2.1038
    TRIAL :  cpu time      1.9481: real time      1.9536
    CORREC:  cpu time      3.4750: real time      3.4845
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      8.1451: real time      8.1672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7566996E-09  (-0.1105849E-06)
 number of electron     771.0000061 magnetization      -0.2233466
 augmentation part      164.0170364 magnetization      -0.3007131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35694201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87894007
  PAW double counting   =     84593.78319611   -92029.72832569
  entropy T*S    EENTRO =        -0.02709692
  eigenvalues    EBANDS =    -21700.70801657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707227  energy(sigma->0) =    -1001.63062073


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.5076: real time      0.5091
    SETDIJ:  cpu time      2.0999: real time      2.1053
    TRIAL :  cpu time      1.9685: real time      1.9740
    CORREC:  cpu time      3.5003: real time      3.5096
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      8.2303: real time      8.2531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6257324E-09  (-0.1074495E-06)
 number of electron     771.0000061 magnetization      -0.2233473
 augmentation part      164.0170078 magnetization      -0.3007128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35688583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87893461
  PAW double counting   =     84593.78466840   -92029.72908803
  entropy T*S    EENTRO =        -0.02709691
  eigenvalues    EBANDS =    -21700.70877726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416919 eV

  energy without entropy =    -1001.61707228  energy(sigma->0) =    -1001.63062074


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4531
    SETDIJ:  cpu time      2.0990: real time      2.1044
    TRIAL :  cpu time      1.9461: real time      1.9516
    CORREC:  cpu time      3.5018: real time      3.5123
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      8.1639: real time      8.1872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4656613E-09  (-0.1045932E-06)
 number of electron     771.0000061 magnetization      -0.2233479
 augmentation part      164.0169799 magnetization      -0.3007126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35682981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87892926
  PAW double counting   =     84593.78607674   -92029.72980705
  entropy T*S    EENTRO =        -0.02709691
  eigenvalues    EBANDS =    -21700.70951724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416920 eV

  energy without entropy =    -1001.61707229  energy(sigma->0) =    -1001.63062074


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4593
    SETDIJ:  cpu time      2.1043: real time      2.1093
    TRIAL :  cpu time      1.9373: real time      1.9421
    CORREC:  cpu time      3.6338: real time      3.6436
    CHARGE:  cpu time      0.1753: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      8.3099: real time      8.3314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6257324E-09  (-0.1017752E-06)
 number of electron     771.0000061 magnetization      -0.2233485
 augmentation part      164.0169528 magnetization      -0.3007123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35677163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87892387
  PAW double counting   =     84593.78742841   -92029.73048911
  entropy T*S    EENTRO =        -0.02709690
  eigenvalues    EBANDS =    -21700.71023966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416920 eV

  energy without entropy =    -1001.61707229  energy(sigma->0) =    -1001.63062074


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4811
    SETDIJ:  cpu time      2.1073: real time      2.1127
    TRIAL :  cpu time      1.9467: real time      1.9522
    CORREC:  cpu time      3.5245: real time      3.5341
    EDDIAG:  cpu time      0.5222: real time      0.5234
    CHARGE:  cpu time      0.1524: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      8.7341: real time      8.7580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5966285E-09  (-0.9907842E-07)
 number of electron     771.0000061 magnetization      -0.2233491
 augmentation part      164.0169264 magnetization      -0.3007121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44237817
  Ewald energy   TEWEN  =     -5297.20514394
  -Hartree energ DENC   =    -64355.35670979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87891834
  PAW double counting   =     84593.78873321   -92029.73114405
  entropy T*S    EENTRO =        -0.02709690
  eigenvalues    EBANDS =    -21700.71094583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416920 eV

  energy without entropy =    -1001.61707230  energy(sigma->0) =    -1001.63062075


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


  average scaling for gradient   0.8742


 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 -89.9122       2 -54.7171       3 -51.9027       4 -53.6889       5 -55.0444
       6 -50.7902       7 -50.7698       8 -52.0882       9 -50.8807      10-104.0466
      11-105.1748      12-104.1899      13-104.8974      14-105.4659      15-104.0383
      16-105.1910      17-106.1687      18-105.7934      19-105.4431      20-105.4156
      21-105.2781      22-104.4859      23-105.6452      24 -85.3135      25 -85.5153
      26 -86.2298      27 -85.3384      28 -85.3731      29 -84.7739      30 -85.2834
      31 -83.9311      32 -86.7312      33 -85.5475      34 -84.4086      35 -85.3653
      36 -85.5396      37 -86.3383      38-126.0805      39-123.0261      40-125.5237
      41-126.5580      42-126.8351      43-125.5888      44-125.3872      45-125.1396
      46-123.3068      47-123.4902      48-127.1890      49-125.3613      50-124.9855
      51-125.6182      52-125.3844      53-124.8248      54-124.3817      55-123.2652
      56-123.4485      57-122.7899      58-125.3634      59-126.4879      60-127.1255
      61-125.4505      62-124.9401      63-125.4270      64-124.3690      65-125.4187
      66-124.9404      67-125.1881      68-125.4435      69-122.7495      70-125.5511
      71-127.4243      72-123.0327      73-126.3082      74-123.6871      75-123.0618
      76-125.0163      77-127.2808      78-126.8333      79-126.7445      80-123.1440
      81-127.1112      82-124.3260      83-122.6925      84-126.1384      85-123.6693
      86-125.4605      87-125.4908      88-125.3760      89-125.5668      90-124.1570
      91-125.5288      92-123.7221      93-123.1481      94-126.6779      95-125.2382
      96-125.4809      97-125.3813      98-124.2446      99-124.9878     100-126.0641
     101-125.1261     102-126.4106     103-126.8317     104-127.0891     105-123.2429
     106-123.9201     107-125.5661     108-124.6575     109-123.3931
 
 
 
 E-fermi :  -1.3464     XC(G=0):  -6.7124     alpha+bet : -6.1648

 Fermi energy:        -1.3464276010

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9972      1.00000
      2    -140.6660      1.00000
      3    -139.6443      1.00000
      4    -138.0233      1.00000
      5    -137.8294      1.00000
      6    -136.8126      1.00000
      7    -136.7242      1.00000
      8    -136.6946      1.00000
      9    -116.9333      1.00000
     10    -106.9919      1.00000
     11    -106.6175      1.00000
     12    -106.4690      1.00000
     13    -106.2891      1.00000
     14    -106.2680      1.00000
     15    -106.2378      1.00000
     16    -106.1013      1.00000
     17    -106.0135      1.00000
     18    -105.9962      1.00000
     19    -105.7196      1.00000
     20    -105.3090      1.00000
     21    -105.0151      1.00000
     22    -104.8702      1.00000
     23    -104.8617      1.00000
     24     -95.2359      1.00000
     25     -95.2234      1.00000
     26     -95.1955      1.00000
     27     -94.9092      1.00000
     28     -94.8825      1.00000
     29     -94.8687      1.00000
     30     -93.9067      1.00000
     31     -93.8779      1.00000
     32     -93.7682      1.00000
     33     -92.3134      1.00000
     34     -92.2044      1.00000
     35     -92.1882      1.00000
     36     -92.1272      1.00000
     37     -92.0089      1.00000
     38     -91.9911      1.00000
     39     -91.0416      1.00000
     40     -91.0208      1.00000
     41     -91.0149      1.00000
     42     -90.9464      1.00000
     43     -90.9344      1.00000
     44     -90.9341      1.00000
     45     -90.9306      1.00000
     46     -90.9127      1.00000
     47     -90.8813      1.00000
     48     -72.8752      1.00000
     49     -72.8291      1.00000
     50     -72.7656      1.00000
     51     -66.7581      1.00000
     52     -66.7151      1.00000
     53     -66.6904      1.00000
     54     -66.3685      1.00000
     55     -66.3599      1.00000
     56     -66.3105      1.00000
     57     -66.2244      1.00000
     58     -66.2126      1.00000
     59     -66.1533      1.00000
     60     -66.0415      1.00000
     61     -66.0322      1.00000
     62     -66.0256      1.00000
     63     -66.0195      1.00000
     64     -66.0104      1.00000
     65     -65.9811      1.00000
     66     -65.9642      1.00000
     67     -65.9503      1.00000
     68     -65.9123      1.00000
     69     -65.8636      1.00000
     70     -65.8484      1.00000
     71     -65.7860      1.00000
     72     -65.7761      1.00000
     73     -65.7666      1.00000
     74     -65.7394      1.00000
     75     -65.7394      1.00000
     76     -65.7008      1.00000
     77     -65.6666      1.00000
     78     -65.4711      1.00000
     79     -65.4516      1.00000
     80     -65.4215      1.00000
     81     -65.0830      1.00000
     82     -65.0463      1.00000
     83     -64.9819      1.00000
     84     -64.7851      1.00000
     85     -64.7467      1.00000
     86     -64.6948      1.00000
     87     -64.6315      1.00000
     88     -64.6300      1.00000
     89     -64.5987      1.00000
     90     -64.5882      1.00000
     91     -64.5638      1.00000
     92     -64.5494      1.00000
     93     -26.0890      1.00000
     94     -25.9454      1.00000
     95     -25.6844      1.00000
     96     -25.0366      1.00000
     97     -24.9747      1.00000
     98     -24.8930      1.00000
     99     -24.8742      1.00000
    100     -24.7228      1.00000
    101     -24.6800      1.00000
    102     -24.5733      1.00000
    103     -24.2607      1.00000
    104     -24.1698      1.00000
    105     -24.1263      1.00000
    106     -23.8724      1.00000
    107     -23.6953      1.00000
    108     -23.5460      1.00000
    109     -23.4021      1.00000
    110     -23.3702      1.00000
    111     -23.1428      1.00000
    112     -23.1352      1.00000
    113     -23.1095      1.00000
    114     -23.0472      1.00000
    115     -23.0332      1.00000
    116     -23.0086      1.00000
    117     -22.8623      1.00000
    118     -22.8428      1.00000
    119     -22.7561      1.00000
    120     -22.6962      1.00000
    121     -22.6484      1.00000
    122     -22.3119      1.00000
    123     -22.2611      1.00000
    124     -22.2118      1.00000
    125     -22.1982      1.00000
    126     -22.1436      1.00000
    127     -22.1140      1.00000
    128     -22.0869      1.00000
    129     -22.0570      1.00000
    130     -22.0345      1.00000
    131     -21.9778      1.00000
    132     -21.9747      1.00000
    133     -21.9578      1.00000
    134     -21.9443      1.00000
    135     -21.9046      1.00000
    136     -21.8822      1.00000
    137     -21.7998      1.00000
    138     -21.7739      1.00000
    139     -21.5879      1.00000
    140     -21.4490      1.00000
    141     -21.4088      1.00000
    142     -21.2548      1.00000
    143     -21.1480      1.00000
    144     -20.9913      1.00000
    145     -20.9167      1.00000
    146     -20.8764      1.00000
    147     -20.8472      1.00000
    148     -20.7124      1.00000
    149     -20.5344      1.00000
    150     -20.4957      1.00000
    151     -20.3674      1.00000
    152     -20.0166      1.00000
    153     -19.9208      1.00000
    154     -19.8683      1.00000
    155     -19.6364      1.00000
    156     -19.4591      1.00000
    157     -19.3739      1.00000
    158     -19.3238      1.00000
    159     -19.2724      1.00000
    160     -19.2439      1.00000
    161     -19.1164      1.00000
    162     -19.0999      1.00000
    163     -18.9754      1.00000
    164     -18.9574      1.00000
    165     -14.5833      1.00000
    166     -14.3610      1.00000
    167     -13.6785      1.00000
    168     -13.2998      1.00000
    169     -13.0093      1.00000
    170     -12.7978      1.00000
    171     -12.4951      1.00000
    172     -12.3919      1.00000
    173     -12.2587      1.00000
    174     -12.0896      1.00000
    175     -11.6244      1.00000
    176     -11.4904      1.00000
    177     -11.4034      1.00000
    178     -11.1528      1.00000
    179     -11.0208      1.00000
    180     -10.8909      1.00000
    181     -10.8054      1.00000
    182     -10.6661      1.00000
    183     -10.5947      1.00000
    184     -10.4954      1.00000
    185     -10.3979      1.00000
    186     -10.2025      1.00000
    187     -10.1385      1.00000
    188     -10.0718      1.00000
    189     -10.0130      1.00000
    190      -9.9987      1.00000
    191      -9.8542      1.00000
    192      -9.7254      1.00000
    193      -9.5153      1.00000
    194      -9.4935      1.00000
    195      -9.4206      1.00000
    196      -9.3537      1.00000
    197      -9.3335      1.00000
    198      -9.2040      1.00000
    199      -9.1094      1.00000
    200      -9.0544      1.00000
    201      -9.0087      1.00000
    202      -8.9852      1.00000
    203      -8.9081      1.00000
    204      -8.8682      1.00000
    205      -8.8085      1.00000
    206      -8.7363      1.00000
    207      -8.6603      1.00000
    208      -8.6490      1.00000
    209      -8.5976      1.00000
    210      -8.5730      1.00000
    211      -8.4714      1.00000
    212      -8.4522      1.00000
    213      -8.3947      1.00000
    214      -8.2856      1.00000
    215      -8.1414      1.00000
    216      -8.0861      1.00000
    217      -8.0539      1.00000
    218      -8.0230      1.00000
    219      -7.9684      1.00000
    220      -7.9355      1.00000
    221      -7.8648      1.00000
    222      -7.8083      1.00000
    223      -7.7549      1.00000
    224      -7.6749      1.00000
    225      -7.6695      1.00000
    226      -7.6566      1.00000
    227      -7.5624      1.00000
    228      -7.4970      1.00000
    229      -7.4023      1.00000
    230      -7.3846      1.00000
    231      -7.3695      1.00000
    232      -7.2647      1.00000
    233      -7.2158      1.00000
    234      -7.1821      1.00000
    235      -7.0895      1.00000
    236      -6.9625      1.00000
    237      -6.9336      1.00000
    238      -6.8577      1.00000
    239      -6.7837      1.00000
    240      -6.7184      1.00000
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    242      -6.5652      1.00000
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    245      -6.4831      1.00000
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    249      -6.2705      1.00000
    250      -6.2469      1.00000
    251      -6.2153      1.00000
    252      -6.1917      1.00000
    253      -6.1643      1.00000
    254      -6.1459      1.00000
    255      -6.1180      1.00000
    256      -6.0998      1.00000
    257      -6.0745      1.00000
    258      -6.0426      1.00000
    259      -6.0314      1.00000
    260      -5.9931      1.00000
    261      -5.9713      1.00000
    262      -5.9009      1.00000
    263      -5.8692      1.00000
    264      -5.8539      1.00000
    265      -5.8440      1.00000
    266      -5.8325      1.00000
    267      -5.8031      1.00000
    268      -5.7859      1.00000
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    270      -5.7192      1.00000
    271      -5.6788      1.00000
    272      -5.6465      1.00000
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    274      -5.6067      1.00000
    275      -5.5758      1.00000
    276      -5.5725      1.00000
    277      -5.5414      1.00000
    278      -5.5273      1.00000
    279      -5.4907      1.00000
    280      -5.4746      1.00000
    281      -5.4496      1.00000
    282      -5.4363      1.00000
    283      -5.4291      1.00000
    284      -5.3908      1.00000
    285      -5.3682      1.00000
    286      -5.3510      1.00000
    287      -5.3467      1.00000
    288      -5.3012      1.00000
    289      -5.2723      1.00000
    290      -5.2454      1.00000
    291      -5.2213      1.00000
    292      -5.1791      1.00000
    293      -5.1368      1.00000
    294      -5.0684      1.00000
    295      -5.0524      1.00000
    296      -5.0248      1.00000
    297      -4.9924      1.00000
    298      -4.9581      1.00000
    299      -4.9437      1.00000
    300      -4.9378      1.00000
    301      -4.8531      1.00000
    302      -4.8019      1.00000
    303      -4.7865      1.00000
    304      -4.7388      1.00000
    305      -4.7002      1.00000
    306      -4.6667      1.00000
    307      -4.5694      1.00000
    308      -4.5558      1.00000
    309      -4.5349      1.00000
    310      -4.5196      1.00000
    311      -4.4416      1.00000
    312      -4.4140      1.00000
    313      -4.3929      1.00000
    314      -4.3875      1.00000
    315      -4.3547      1.00000
    316      -4.2810      1.00000
    317      -4.2576      1.00000
    318      -4.2284      1.00000
    319      -4.1988      1.00000
    320      -4.1778      1.00000
    321      -4.1587      1.00000
    322      -4.1305      1.00000
    323      -4.0893      1.00000
    324      -4.0679      1.00000
    325      -4.0574      1.00000
    326      -4.0123      1.00000
    327      -3.9950      1.00000
    328      -3.9509      1.00000
    329      -3.9001      1.00000
    330      -3.8802      1.00000
    331      -3.8532      1.00000
    332      -3.8355      1.00000
    333      -3.8098      1.00000
    334      -3.7896      1.00000
    335      -3.7668      1.00000
    336      -3.7410      1.00000
    337      -3.7029      1.00000
    338      -3.6894      1.00000
    339      -3.6453      1.00000
    340      -3.6391      1.00000
    341      -3.6055      1.00000
    342      -3.5662      1.00000
    343      -3.5383      1.00000
    344      -3.4737      1.00000
    345      -3.4470      1.00000
    346      -3.4239      1.00000
    347      -3.4207      1.00000
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    355      -3.1415      1.00000
    356      -3.1301      1.00000
    357      -3.0928      1.00000
    358      -3.0698      1.00000
    359      -3.0178      1.00000
    360      -2.9648      1.00000
    361      -2.9419      1.00000
    362      -2.9006      1.00000
    363      -2.8679      1.00000
    364      -2.8448      1.00000
    365      -2.8293      1.00000
    366      -2.8167      1.00000
    367      -2.7702      1.00000
    368      -2.7205      1.00000
    369      -2.6998      1.00000
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    373      -2.4967      1.00000
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    383      -1.7594      1.00000
    384      -1.7312      1.00000
    385      -1.6126      1.00000
    386      -1.3374      0.38833
    387       2.8824      0.00000
    388       3.2303      0.00000
    389       3.4107      0.00000
    390       3.9458      0.00000
    391       4.3139      0.00000
    392       4.3840      0.00000
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    411       6.0092      0.00000
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    415       6.1691      0.00000
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    417       6.2033      0.00000
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    478       8.3754      0.00000
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    520       9.7481      0.00000
 Fermi energy:        -1.3464276010

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9972      1.00000
      2    -140.6660      1.00000
      3    -139.6454      1.00000
      4    -138.0234      1.00000
      5    -137.8294      1.00000
      6    -136.8146      1.00000
      7    -136.7243      1.00000
      8    -136.6947      1.00000
      9    -117.6720      1.00000
     10    -106.9919      1.00000
     11    -106.6175      1.00000
     12    -106.4690      1.00000
     13    -106.2891      1.00000
     14    -106.2680      1.00000
     15    -106.2378      1.00000
     16    -106.1013      1.00000
     17    -106.0135      1.00000
     18    -105.9962      1.00000
     19    -105.7196      1.00000
     20    -105.3091      1.00000
     21    -105.0153      1.00000
     22    -104.8706      1.00000
     23    -104.8617      1.00000
     24     -95.2359      1.00000
     25     -95.2234      1.00000
     26     -95.1955      1.00000
     27     -94.9092      1.00000
     28     -94.8825      1.00000
     29     -94.8687      1.00000
     30     -93.9079      1.00000
     31     -93.8790      1.00000
     32     -93.7707      1.00000
     33     -92.3133      1.00000
     34     -92.2044      1.00000
     35     -92.1881      1.00000
     36     -92.1273      1.00000
     37     -92.0089      1.00000
     38     -91.9911      1.00000
     39     -91.0445      1.00000
     40     -91.0236      1.00000
     41     -91.0179      1.00000
     42     -90.9465      1.00000
     43     -90.9345      1.00000
     44     -90.9342      1.00000
     45     -90.9308      1.00000
     46     -90.9128      1.00000
     47     -90.8814      1.00000
     48     -73.9500      1.00000
     49     -73.6533      1.00000
     50     -73.0167      1.00000
     51     -66.7580      1.00000
     52     -66.7151      1.00000
     53     -66.6904      1.00000
     54     -66.3685      1.00000
     55     -66.3599      1.00000
     56     -66.3105      1.00000
     57     -66.2244      1.00000
     58     -66.2126      1.00000
     59     -66.1533      1.00000
     60     -66.0415      1.00000
     61     -66.0322      1.00000
     62     -66.0256      1.00000
     63     -66.0195      1.00000
     64     -66.0105      1.00000
     65     -65.9811      1.00000
     66     -65.9642      1.00000
     67     -65.9503      1.00000
     68     -65.9123      1.00000
     69     -65.8636      1.00000
     70     -65.8484      1.00000
     71     -65.7860      1.00000
     72     -65.7760      1.00000
     73     -65.7665      1.00000
     74     -65.7395      1.00000
     75     -65.7394      1.00000
     76     -65.7008      1.00000
     77     -65.6666      1.00000
     78     -65.4711      1.00000
     79     -65.4516      1.00000
     80     -65.4215      1.00000
     81     -65.0831      1.00000
     82     -65.0464      1.00000
     83     -64.9821      1.00000
     84     -64.7854      1.00000
     85     -64.7472      1.00000
     86     -64.6950      1.00000
     87     -64.6322      1.00000
     88     -64.6300      1.00000
     89     -64.5992      1.00000
     90     -64.5882      1.00000
     91     -64.5645      1.00000
     92     -64.5494      1.00000
     93     -26.0901      1.00000
     94     -25.9454      1.00000
     95     -25.6906      1.00000
     96     -25.0377      1.00000
     97     -24.9760      1.00000
     98     -24.9157      1.00000
     99     -24.8760      1.00000
    100     -24.7235      1.00000
    101     -24.6800      1.00000
    102     -24.5733      1.00000
    103     -24.2661      1.00000
    104     -24.1713      1.00000
    105     -24.1550      1.00000
    106     -23.8776      1.00000
    107     -23.6953      1.00000
    108     -23.5506      1.00000
    109     -23.3967      1.00000
    110     -23.3761      1.00000
    111     -23.1432      1.00000
    112     -23.1379      1.00000
    113     -23.1121      1.00000
    114     -23.0472      1.00000
    115     -23.0337      1.00000
    116     -23.0098      1.00000
    117     -22.8673      1.00000
    118     -22.8453      1.00000
    119     -22.7938      1.00000
    120     -22.6966      1.00000
    121     -22.6486      1.00000
    122     -22.3140      1.00000
    123     -22.2620      1.00000
    124     -22.2121      1.00000
    125     -22.1985      1.00000
    126     -22.1451      1.00000
    127     -22.1142      1.00000
    128     -22.0878      1.00000
    129     -22.0579      1.00000
    130     -22.0351      1.00000
    131     -21.9778      1.00000
    132     -21.9751      1.00000
    133     -21.9577      1.00000
    134     -21.9442      1.00000
    135     -21.9096      1.00000
    136     -21.8947      1.00000
    137     -21.7998      1.00000
    138     -21.7739      1.00000
    139     -21.6087      1.00000
    140     -21.5537      1.00000
    141     -21.4094      1.00000
    142     -21.2545      1.00000
    143     -21.1429      1.00000
    144     -20.9861      1.00000
    145     -20.9095      1.00000
    146     -20.8740      1.00000
    147     -20.8309      1.00000
    148     -20.7120      1.00000
    149     -20.5056      1.00000
    150     -20.4171      1.00000
    151     -20.3322      1.00000
    152     -20.0165      1.00000
    153     -19.9207      1.00000
    154     -19.8681      1.00000
    155     -19.6362      1.00000
    156     -19.4547      1.00000
    157     -19.2766      1.00000
    158     -19.2680      1.00000
    159     -19.2178      1.00000
    160     -19.1278      1.00000
    161     -19.0786      1.00000
    162     -19.0517      1.00000
    163     -18.9419      1.00000
    164     -18.8898      1.00000
    165     -14.5845      1.00000
    166     -14.3610      1.00000
    167     -13.6803      1.00000
    168     -13.3103      1.00000
    169     -13.0110      1.00000
    170     -12.7978      1.00000
    171     -12.4967      1.00000
    172     -12.3962      1.00000
    173     -12.2589      1.00000
    174     -12.0898      1.00000
    175     -11.6269      1.00000
    176     -11.4949      1.00000
    177     -11.4070      1.00000
    178     -11.1554      1.00000
    179     -11.0265      1.00000
    180     -10.8943      1.00000
    181     -10.8065      1.00000
    182     -10.6761      1.00000
    183     -10.5931      1.00000
    184     -10.4958      1.00000
    185     -10.4005      1.00000
    186     -10.2050      1.00000
    187     -10.1391      1.00000
    188     -10.0750      1.00000
    189     -10.0149      1.00000
    190     -10.0011      1.00000
    191      -9.8595      1.00000
    192      -9.7315      1.00000
    193      -9.5187      1.00000
    194      -9.5001      1.00000
    195      -9.4374      1.00000
    196      -9.3627      1.00000
    197      -9.3377      1.00000
    198      -9.2041      1.00000
    199      -9.1127      1.00000
    200      -9.0682      1.00000
    201      -9.0139      1.00000
    202      -8.9869      1.00000
    203      -8.9089      1.00000
    204      -8.8725      1.00000
    205      -8.8205      1.00000
    206      -8.7388      1.00000
    207      -8.6691      1.00000
    208      -8.6496      1.00000
    209      -8.5962      1.00000
    210      -8.5732      1.00000
    211      -8.5094      1.00000
    212      -8.4522      1.00000
    213      -8.3966      1.00000
    214      -8.2883      1.00000
    215      -8.1428      1.00000
    216      -8.0845      1.00000
    217      -8.0672      1.00000
    218      -8.0317      1.00000
    219      -7.9675      1.00000
    220      -7.9380      1.00000
    221      -7.8625      1.00000
    222      -7.8095      1.00000
    223      -7.7420      1.00000
    224      -7.7037      1.00000
    225      -7.6737      1.00000
    226      -7.6633      1.00000
    227      -7.5926      1.00000
    228      -7.5375      1.00000
    229      -7.4085      1.00000
    230      -7.3852      1.00000
    231      -7.3696      1.00000
    232      -7.2917      1.00000
    233      -7.2428      1.00000
    234      -7.1961      1.00000
    235      -7.0907      1.00000
    236      -6.9666      1.00000
    237      -6.9354      1.00000
    238      -6.8604      1.00000
    239      -6.7909      1.00000
    240      -6.7190      1.00000
    241      -6.6704      1.00000
    242      -6.5805      1.00000
    243      -6.5594      1.00000
    244      -6.5090      1.00000
    245      -6.4847      1.00000
    246      -6.4390      1.00000
    247      -6.3825      1.00000
    248      -6.3088      1.00000
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    250      -6.2498      1.00000
    251      -6.2277      1.00000
    252      -6.2038      1.00000
    253      -6.1635      1.00000
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    255      -6.1184      1.00000
    256      -6.0947      1.00000
    257      -6.0944      1.00000
    258      -6.0540      1.00000
    259      -6.0342      1.00000
    260      -6.0095      1.00000
    261      -5.9927      1.00000
    262      -5.8886      1.00000
    263      -5.8754      1.00000
    264      -5.8543      1.00000
    265      -5.8447      1.00000
    266      -5.8340      1.00000
    267      -5.8053      1.00000
    268      -5.7839      1.00000
    269      -5.7396      1.00000
    270      -5.7372      1.00000
    271      -5.6908      1.00000
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    273      -5.6328      1.00000
    274      -5.6110      1.00000
    275      -5.5753      1.00000
    276      -5.5709      1.00000
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    278      -5.5313      1.00000
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    290      -5.2501      1.00000
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    296      -5.0224      1.00000
    297      -4.9995      1.00000
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    300      -4.8954      1.00000
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    317      -4.2675      1.00000
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    418       6.2670      0.00000
    419       6.3431      0.00000
    420       6.3863      0.00000
    421       6.4767      0.00000
    422       6.4792      0.00000
    423       6.5481      0.00000
    424       6.5973      0.00000
    425       6.7089      0.00000
    426       6.7141      0.00000
    427       6.7950      0.00000
    428       6.8332      0.00000
    429       6.8581      0.00000
    430       6.8901      0.00000
    431       6.9664      0.00000
    432       6.9835      0.00000
    433       7.0081      0.00000
    434       7.0913      0.00000
    435       7.1062      0.00000
    436       7.1268      0.00000
    437       7.1546      0.00000
    438       7.1840      0.00000
    439       7.2215      0.00000
    440       7.2743      0.00000
    441       7.2785      0.00000
    442       7.3435      0.00000
    443       7.3623      0.00000
    444       7.3935      0.00000
    445       7.4176      0.00000
    446       7.4412      0.00000
    447       7.4740      0.00000
    448       7.5101      0.00000
    449       7.5228      0.00000
    450       7.5568      0.00000
    451       7.5728      0.00000
    452       7.5809      0.00000
    453       7.6337      0.00000
    454       7.6525      0.00000
    455       7.6810      0.00000
    456       7.7259      0.00000
    457       7.7631      0.00000
    458       7.8045      0.00000
    459       7.8309      0.00000
    460       7.8612      0.00000
    461       7.8914      0.00000
    462       7.9109      0.00000
    463       7.9394      0.00000
    464       7.9749      0.00000
    465       7.9847      0.00000
    466       8.0077      0.00000
    467       8.0199      0.00000
    468       8.0590      0.00000
    469       8.1011      0.00000
    470       8.1228      0.00000
    471       8.1646      0.00000
    472       8.1915      0.00000
    473       8.2410      0.00000
    474       8.2503      0.00000
    475       8.2845      0.00000
    476       8.3024      0.00000
    477       8.3321      0.00000
    478       8.3751      0.00000
    479       8.3924      0.00000
    480       8.4355      0.00000
    481       8.4736      0.00000
    482       8.4944      0.00000
    483       8.5309      0.00000
    484       8.5437      0.00000
    485       8.5762      0.00000
    486       8.5905      0.00000
    487       8.6349      0.00000
    488       8.6581      0.00000
    489       8.7132      0.00000
    490       8.7369      0.00000
    491       8.7720      0.00000
    492       8.8116      0.00000
    493       8.8571      0.00000
    494       8.8740      0.00000
    495       8.8778      0.00000
    496       8.9267      0.00000
    497       8.9474      0.00000
    498       8.9886      0.00000
    499       9.0379      0.00000
    500       9.0509      0.00000
    501       9.0939      0.00000
    502       9.1285      0.00000
    503       9.1394      0.00000
    504       9.1946      0.00000
    505       9.2287      0.00000
    506       9.2707      0.00000
    507       9.2873      0.00000
    508       9.3335      0.00000
    509       9.3460      0.00000
    510       9.3655      0.00000
    511       9.4701      0.00000
    512       9.4853      0.00000
    513       9.5337      0.00000
    514       9.5708      0.00000
    515       9.6013      0.00000
    516       9.6253      0.00000
    517       9.6481      0.00000
    518       9.7185      0.00000
    519       9.7435      0.00000
    520       9.7450      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.735  16.651 -16.656  -0.005   0.114  -0.031  -0.005   0.101
 16.651   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.656  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.221   0.000   0.001 -65.559   0.002
  0.114  -0.018   0.023   0.000 -75.181   0.002   0.002 -65.506
 -0.031   0.005  -0.016   0.001   0.002 -75.235  -0.004   0.007
 -0.005  -0.001   0.002 -65.559   0.002  -0.004 -57.191   0.003
  0.101  -0.016   0.011   0.002 -65.506   0.007   0.003 -57.131
 -0.027   0.005  -0.008  -0.004   0.007 -65.568  -0.007   0.009
  0.002   0.004  -0.001   7.405  -0.023   0.042   4.034  -0.023
  0.071  -0.006  -0.011  -0.023   7.264  -0.030  -0.023   3.869
 -0.021   0.005   0.014   0.042  -0.030   7.373   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.217  -0.007  -0.088  -0.007  -0.005  -0.079
  0.033  -0.009  -0.076  -0.002   0.019  -0.063  -0.003   0.016
  0.019  -0.005  -0.030  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.132  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.045
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.000   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.190   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.037
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.021   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.749  16.795 -16.765  -0.017   0.112  -0.017  -0.015   0.098
 16.795   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.765  -6.527  15.645  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.577  -0.161   0.233 -65.863  -0.134
  0.112  -0.018   0.014  -0.161 -75.950  -0.004  -0.134 -66.162
 -0.017  -0.001  -0.004   0.233  -0.004 -75.685   0.197  -0.002
 -0.015   0.004  -0.008 -65.863  -0.134   0.197 -57.449  -0.111
  0.098  -0.016   0.004  -0.134 -66.162  -0.002  -0.111 -57.689
 -0.016  -0.001   0.001   0.197  -0.002 -65.955   0.166  -0.000
 -0.015   0.001   0.005   7.140  -0.100   0.122   3.808  -0.093
  0.064  -0.004   0.011  -0.100   6.819  -0.018  -0.093   3.492
 -0.002   0.009   0.013   0.122  -0.018   7.086   0.110  -0.021
  0.250  -0.052   0.038  -0.015   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.021   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.095   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.244   0.028   0.016   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.079   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.301  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.042  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.027   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.159  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.025  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.948   0.002   0.036  -0.317   0.022  -0.040   0.340  -0.023   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.036  -0.000   2.599   0.338  -0.268  -0.646  -0.362   0.284   0.019   0.009  -0.007  -0.028  -0.005  -0.046   0.050
  0.001  -0.317  -0.000   0.338   4.515   0.215  -0.362  -2.701  -0.230   0.009   0.068   0.005   0.060  -0.102   0.037   0.057
 -0.001   0.022   0.001  -0.268   0.215   2.664   0.284  -0.230  -0.712  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.040   0.000  -0.646  -0.362   0.284   0.698   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.340   0.000  -0.362  -2.701  -0.230   0.387   2.901   0.245  -0.009  -0.072  -0.006  -0.066   0.110  -0.042  -0.062
  0.001  -0.023  -0.001   0.284  -0.230  -0.712  -0.300   0.245   0.766   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.028   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.102   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.037   0.073   0.050  -0.042  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.913
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.028   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.114  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.024  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.015  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.022   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.022   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.010   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.035
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.022
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.010   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.137   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.137  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.035   0.022  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.049
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0069: real time      0.0069
    FORNL :  cpu time      0.2849: real time      0.2856
    STRESS:  cpu time      3.0077: real time      3.0157
    FORCOR:  cpu time      0.4202: real time      0.4212
    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  1003.44238  1003.44238  1003.44238
  Ewald     151.47968 -2874.82369 -2574.20521  -979.87508  1356.23774 -1261.15038
  Hartree 23204.01181 20557.31258 20594.03226 -1003.18888  1162.62906 -1386.32675
  E(xc)   -4576.40956 -4576.49959 -4575.74595    -0.41586     0.23045    -0.35769
  Local  -38761.56531-33091.48921-33399.56912  1984.80133 -2511.71805  2659.40237
  n-local   455.46373   445.36821   440.76507     9.17131    -3.82391     2.78671
  augment  3756.65289  3757.65632  3750.00953     1.42773    -1.92607    -2.51870
  Kinetic 14767.11744 14779.16326 14761.56084   -11.88505    -1.64284   -11.66391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19306     0.13025     0.28979     0.03550    -0.01362     0.17166
  in kB       0.13559     0.09148     0.20354     0.02493    -0.00957     0.12056
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.19
      direct lattice vectors                 reciprocal lattice vectors
    13.654645606  0.160718796  0.162653534     0.072752913  0.041851856 -0.000870701
    -6.684738372 11.619159465 -0.058349804    -0.001005040  0.085486039 -0.000096827
     0.160550693  0.018066006 14.283462282    -0.000832583 -0.000127368  0.070020556

  length of vectors
    13.656560084 13.404999011 14.284375999     0.083936418  0.085492002  0.070025622


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.165E+03   0.980E+03 0.382E+03 0.175E+03   0.283E+00 -.616E+00 -.104E+02
   -.235E+02 0.296E+03 0.162E+03   0.186E+02 -.295E+03 -.160E+03   0.493E+01 -.891E+00 -.196E+01
   -.432E+02 -.293E+03 -.143E+03   0.437E+02 0.303E+03 0.145E+03   -.453E+00 -.104E+02 -.159E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.676E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.348E+01 0.889E+00 0.193E+01
   -.228E+02 -.348E+03 -.243E+03   0.213E+02 0.348E+03 0.244E+03   0.146E+01 0.181E+00 -.120E+01
   -.322E+03 -.116E+03 0.229E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.183E+01 0.152E+01
   -.550E+00 0.330E+03 0.294E+03   -.954E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.839E+01
   -.136E+02 0.318E+03 0.216E+03   0.140E+02 -.318E+03 -.216E+03   -.411E+00 -.847E+00 -.401E-01
   -.162E+03 -.203E+03 0.176E+03   0.163E+03 0.198E+03 -.179E+03   -.182E+01 0.490E+01 0.284E+01
   0.435E+02 0.316E+03 0.909E+02   -.345E+02 -.318E+03 -.917E+02   -.898E+01 0.175E+01 0.786E+00
   -.240E+03 -.546E+02 -.190E+03   0.247E+03 0.495E+02 0.191E+03   -.743E+01 0.505E+01 -.631E+00
   0.921E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.532E+01 0.338E+01 -.295E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.742E+02 -.292E+03   -.276E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.221E+01 -.463E+00 0.759E+01
   0.167E+02 0.249E+03 0.267E+03   -.118E+02 -.255E+03 -.269E+03   -.489E+01 0.524E+01 0.280E+01
   -.215E+03 0.150E+03 -.194E+03   0.214E+03 -.151E+03 0.199E+03   0.243E+00 0.159E+01 -.483E+01
   -.221E+03 0.724E+02 -.271E+03   0.221E+03 -.764E+02 0.264E+03   -.680E-01 0.400E+01 0.743E+01
   0.307E+03 -.127E+03 0.244E+03   -.306E+03 0.133E+03 -.233E+03   -.645E+00 -.507E+01 -.114E+02
   0.279E+03 -.683E+02 0.256E+03   -.269E+03 0.659E+02 -.261E+03   -.951E+01 0.237E+01 0.454E+01
   0.132E+02 -.347E+03 -.267E+03   -.246E+02 0.347E+03 0.270E+03   0.114E+02 0.775E+00 -.316E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.302E+00 -.707E+01 -.428E+01
   0.933E+01 -.272E+03 -.332E+03   -.678E+01 0.269E+03 0.320E+03   -.255E+01 0.294E+01 0.119E+02
   0.105E+03 0.701E+02 -.101E+03   -.106E+03 -.686E+02 0.106E+03   0.166E+01 -.152E+01 -.568E+01
   0.111E+03 0.741E+02 -.961E+02   -.108E+03 -.785E+02 0.934E+02   -.319E+01 0.458E+01 0.283E+01
   -.888E+02 -.565E+02 -.861E+02   0.925E+02 0.581E+02 0.822E+02   -.383E+01 -.167E+01 0.418E+01
   0.103E+03 -.113E+03 0.838E+02   -.106E+03 0.116E+03 -.801E+02   0.338E+01 -.292E+01 -.386E+01
   0.920E+02 -.562E+02 0.115E+03   -.927E+02 0.562E+02 -.121E+03   0.737E+00 -.223E-01 0.680E+01
   -.182E+02 0.131E+03 -.151E+03   0.196E+02 -.129E+03 0.152E+03   -.149E+01 -.227E+01 -.919E+00
   -.777E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.115E+01 0.542E+01
   -.879E+02 0.764E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.884E+00 0.877E+00 0.500E+00
   0.494E+02 0.156E+03 0.535E+02   -.485E+02 -.154E+03 -.491E+02   -.100E+01 -.194E+01 -.467E+01
   -.357E+02 -.124E+03 0.548E+02   0.326E+02 0.127E+03 -.533E+02   0.328E+01 -.403E+01 -.165E+01
   -.122E+03 -.597E+02 0.858E+02   0.123E+03 0.572E+02 -.855E+02   -.669E+00 0.264E+01 -.337E+00
   0.130E+03 -.326E+02 -.913E+02   -.124E+03 0.273E+02 0.895E+02   -.599E+01 0.558E+01 0.195E+01
   0.789E+02 -.100E+03 0.834E+02   -.768E+02 0.988E+02 -.896E+02   -.221E+01 0.145E+01 0.643E+01
   0.937E+02 0.895E+02 -.265E+02   -.917E+02 -.845E+02 0.285E+02   -.206E+01 -.519E+01 -.203E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.136E+01 0.427E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.723E+02   -.168E+02 0.161E+02 0.590E+01
   0.614E+02 -.115E+03 -.297E+03   -.410E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.204E+02
   -.317E+02 -.228E+03 0.318E+03   0.462E+02 0.233E+03 -.345E+03   -.145E+02 -.507E+01 0.265E+02
   0.180E+03 0.698E+02 -.909E+00   -.173E+03 -.408E+02 0.121E+02   -.708E+01 -.291E+02 -.113E+02
   0.633E+02 -.131E+03 -.296E+03   -.410E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.194E+02
   -.651E+02 -.138E+03 0.204E+03   0.888E+02 0.119E+03 -.216E+03   -.238E+02 0.193E+02 0.123E+02
   0.538E+02 -.223E+03 -.211E+03   -.258E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.736E+01
   0.229E+03 -.237E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.631E+01
   -.211E+03 0.377E+02 -.370E+03   0.217E+03 -.518E+02 0.399E+03   -.649E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.832E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.133E+03 0.377E+03   0.289E+02 -.728E+01 -.186E+02
   0.109E+02 0.950E+02 0.242E+03   -.349E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.396E+03   -.134E+03 -.147E+03 0.423E+03   0.223E+02 -.978E+01 -.268E+02
   -.851E+02 0.307E+02 0.145E+03   0.643E+02 -.360E+02 -.147E+03   0.209E+02 0.532E+01 0.270E+01
   0.767E+02 0.114E+03 -.307E+03   -.923E+02 -.999E+02 0.331E+03   0.157E+02 -.146E+02 -.241E+02
   0.613E+02 0.174E+03 0.470E+03   -.639E+02 -.183E+03 -.496E+03   0.255E+01 0.849E+01 0.256E+02
   -.156E+03 -.768E+02 -.221E+03   0.155E+03 0.746E+02 0.242E+03   0.196E+01 0.221E+01 -.207E+02
   -.552E+02 -.179E+03 -.126E+03   0.509E+02 0.181E+03 0.136E+03   0.424E+01 -.230E+01 -.100E+02
   0.305E+03 0.997E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.468E+01
   -.280E+02 0.481E+03 -.465E+02   0.416E+02 -.509E+03 0.594E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.417E+01
   0.337E+03 0.339E+02 0.107E+03   -.359E+03 -.596E+02 -.104E+03   0.226E+02 0.258E+02 -.294E+01
   0.450E+02 0.420E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.332E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.978E+01 -.307E+02
   -.133E+03 0.382E+03 0.280E+02   0.160E+03 -.400E+03 -.196E+02   -.277E+02 0.188E+02 -.845E+01
   0.885E+02 -.392E+03 0.172E+02   -.113E+03 0.406E+03 -.363E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.740E+02 -.351E+02   0.382E+03 -.602E+02 0.240E+02   -.244E+02 -.139E+02 0.112E+02
   0.226E+03 -.312E+03 -.648E+02   -.263E+03 0.323E+03 0.642E+02   0.369E+02 -.117E+02 0.599E+00
   0.928E+02 -.373E+03 0.271E+02   -.119E+03 0.387E+03 -.446E+02   0.263E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.171E+02 -.150E+02
   -.300E+03 -.708E+02 -.894E+02   0.324E+03 0.932E+02 0.824E+02   -.234E+02 -.224E+02 0.702E+01
   0.355E+03 0.301E+03 -.127E+02   -.365E+03 -.326E+03 -.168E+01   0.102E+02 0.252E+02 0.144E+02
   0.430E+02 0.243E+03 0.804E+02   -.404E+02 -.251E+03 -.867E+02   -.261E+01 0.807E+01 0.640E+01
   0.451E+02 0.170E+03 0.173E+03   -.653E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.420E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.999E+01 -.833E+01 -.718E+01
   -.680E+02 -.344E+03 -.396E+03   0.710E+02 0.359E+03 0.415E+03   -.300E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.166E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.955E+02 -.232E+03 -.374E+03   0.114E+02 0.973E+01 0.296E+02
   0.549E+02 -.304E+03 0.187E+03   -.370E+02 0.295E+03 -.188E+03   -.179E+02 0.894E+01 0.974E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.127E+02 0.371E+01 -.290E+02
   0.442E+02 0.400E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.312E+01 0.186E+02 0.144E+02
   0.188E+03 0.835E+02 -.243E+03   -.207E+03 -.925E+02 0.274E+03   0.189E+02 0.901E+01 -.307E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.118E+03 -.370E+03   -.164E+02 0.190E+02 0.256E+02
   -.366E+03 -.853E+02 0.437E+03   0.385E+03 0.851E+02 -.460E+03   -.187E+02 0.275E+00 0.236E+02
   -.519E+02 -.152E+03 -.365E+03   0.749E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.298E+02
   0.870E+02 0.263E+03 0.466E+03   -.933E+02 -.275E+03 -.490E+03   0.631E+01 0.116E+02 0.243E+02
   0.204E+03 -.686E+02 0.278E+03   -.196E+03 0.923E+02 -.293E+03   -.808E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.214E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.765E+02 -.374E+03   0.774E+00 -.273E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.762E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.382E+02 -.334E+03   0.135E+03 0.189E+02 0.358E+03   0.105E+02 0.193E+02 -.242E+02
   -.226E+03 0.824E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.642E+00 0.274E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.210E+02 -.173E+02 0.896E+01
   0.163E+03 -.490E+03 0.479E+02   -.168E+03 0.514E+03 -.515E+02   0.467E+01 -.245E+02 0.355E+01
   0.663E+02 0.197E+03 -.202E+03   -.628E+02 -.199E+03 0.197E+03   -.357E+01 0.176E+01 0.496E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.208E+03   -.311E+02 -.223E+02 0.549E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.759E+01 -.648E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.617E+02   0.164E+02 0.173E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.347E+02 0.307E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.442E+02 -.412E+02   0.383E+03 0.586E+02 0.150E+02   -.205E+02 -.144E+02 0.264E+02
   0.505E+02 -.104E+03 -.278E+02   -.514E+02 0.101E+03 -.112E+01   0.841E+00 0.269E+01 0.290E+02
   0.347E+03 0.575E+02 0.784E+01   -.364E+03 -.705E+02 0.199E+02   0.175E+02 0.130E+02 -.278E+02
   -.763E+02 0.356E+03 0.168E+02   0.796E+02 -.376E+03 0.939E+01   -.325E+01 0.206E+02 -.263E+02
   0.213E+03 0.277E+02 0.210E+03   -.216E+03 -.262E+02 -.206E+03   0.325E+01 -.147E+01 -.324E+01
   0.329E+03 0.237E+02 0.279E+02   -.360E+03 -.328E+02 -.324E+02   0.316E+02 0.912E+01 0.454E+01
   -.272E+03 0.295E+03 -.856E+02   0.284E+03 -.307E+03 0.941E+02   -.122E+02 0.113E+02 -.843E+01
   -.149E+03 0.480E+03 -.378E+02   0.155E+03 -.507E+03 0.434E+02   -.612E+01 0.266E+02 -.568E+01
   -.107E+03 -.257E+03 0.179E+02   0.119E+03 0.259E+03 0.784E+01   -.120E+02 -.157E+01 -.257E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.888E+02   -.211E+02 -.131E+02 -.203E+02
   -.972E+01 -.452E+02 -.105E+03   0.214E+01 0.362E+02 0.108E+03   0.761E+01 0.904E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.101E+02 -.154E+01 0.330E+02   0.195E-11 0.441E-12 0.796E-12   -.988E+01 0.183E+01 -.330E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15839      8.30527      8.62192         0.014225     -0.012581     -0.001360
     -1.41525      5.16255      7.84355        -0.012095      0.012364      0.014670
     12.11628      2.85568      1.57677        -0.014661     -0.001825      0.000825
      2.56344      7.76164      6.29324         0.027644      0.013550     -0.003637
      3.89377      3.91860      6.24960         0.005136     -0.012010      0.012306
     -1.23645     10.41459     10.97342        -0.007115      0.001056     -0.005597
      8.48146      6.60272      3.28522         0.011056      0.006812     -0.000709
      8.38625      1.46313      3.33694         0.009206     -0.000941      0.017649
      8.53925      9.02089     13.03797        -0.000263      0.003282     -0.002473
     -3.71539     11.50398     12.77684        -0.003293      0.002739     -0.001081
      5.50222      8.70970     13.12130         0.012413     -0.009751      0.002042
     -5.19516      9.07325      1.76929         0.020017     -0.010135      0.005470
      1.67361      2.82202      1.54302        -0.006278     -0.016956     -0.009718
     -1.29435      2.64994     12.73749        -0.003805      0.007084     -0.005468
      9.94298      4.10198      3.51610         0.006535      0.001732     -0.009069
      5.40832      1.40770      3.00677         0.005799      0.001081      0.000621
      1.78660      5.17141     10.89321         0.003953     -0.008507     -0.011300
      8.49321      1.23517      6.29967         0.010975     -0.008933     -0.000723
     -1.33655     10.44557      7.95785         0.010472     -0.000666      0.009651
      5.52694      6.66455      3.19342        -0.001782     -0.000211     -0.002629
      1.79278     10.39735     11.22396         0.014291      0.010190     -0.008350
     -2.72082      7.78909     10.94014        -0.004778     -0.001992      0.011429
      8.40240      6.47291      6.51495        -0.004994     -0.003431      0.011795
     -1.28278      5.12483     11.00455         0.001078      0.011146     -0.007998
      5.40542      1.35919      6.24972         0.011421      0.005229      0.003339
      5.40934      6.46044      6.42393        -0.004639     -0.009018      0.015029
     -2.97747      7.71870      7.81571        -0.000301     -0.005525      0.011072
      3.84737      4.12430      3.07196         0.004373     -0.017112      0.006227
      3.40833      7.84586     11.40763        -0.020586     -0.013407     -0.010675
     10.02931      3.98172      6.61770        -0.003659     -0.019596     -0.011021
      3.03791      0.11536      1.74548        -0.001039     -0.005885     -0.004583
      1.56235      5.11910      7.73339        -0.003391     -0.008672      0.007618
      1.75805     10.28962      7.98775        -0.006191      0.004771     -0.042791
      1.95834      2.74899     12.75344         0.008146      0.005571     -0.016358
      5.32568      9.28457      1.92742         0.027034      0.012426      0.014824
      4.22014     11.58161     12.74399         0.029478     -0.001681      0.007697
     10.71064      0.27113      1.52134        -0.007216      0.027090      0.017491
     11.97355      1.09877      1.50022        -0.018869     -0.017464     -0.000865
     -1.34915      8.79856     10.74295        -0.005041      0.021565     -0.006455
      0.14874      5.46036     11.40363         0.001179     -0.008610     -0.015836
     -1.95372      6.58967      7.30770        -0.006860      0.006643     -0.003179
      2.03173      6.55839      7.51983         0.007390      0.002947     -0.012348
      6.82002      1.70258      6.70199        -0.016936      0.002632     -0.017768
      5.05897     10.34621     12.59781        -0.037480      0.041155      0.006926
      6.72771      9.78942      2.08588        -0.028121     -0.010194      0.001142
     -5.12801     10.48589     12.69809        -0.008614     -0.031463      0.001927
      8.59814      3.01115      3.62148         0.013413     -0.006448      0.000022
      4.84132      5.07630      6.91304        -0.008707      0.019255      0.001191
      4.75647      3.01173      2.60118        -0.015721      0.026803      0.007665
      2.27386      8.79793     11.77432        -0.007980      0.006467      0.001593
      0.33797      9.94637      7.58136         0.002789     -0.003599      0.026903
      9.03143      4.97202      7.22177        -0.010975      0.011123      0.012162
      0.43586      2.60522     12.69169        -0.038873     -0.005829      0.000761
      2.25630      1.34440      2.22608         0.015754     -0.004471     -0.000252
      7.04676      6.43042      2.51994        -0.010112      0.003064      0.006042
     11.24673      3.24542      2.82005         0.036564     -0.011896     -0.035358
     -2.37373     10.90938     11.96137        -0.006164     -0.000478     -0.008044
     -1.70923      3.73082     11.41270        -0.007577     -0.027675      0.003509
     11.33999      4.07615      7.51775        -0.003059      0.005580      0.009924
      4.35819      7.53018      6.88147         0.002320      0.008732      0.008695
     -1.77871     11.68224      6.77573        -0.005110     -0.008139      0.011340
      4.27448      7.54591     12.62357         0.013315      0.000643      0.022395
      4.88770      8.30128      2.99674        -0.005654      0.000057      0.005729
      4.43691      0.15298      2.36081         0.022272      0.006041      0.000910
     -4.22499      7.59226      6.95825        -0.031421     -0.012978     -0.014153
      2.41800      3.90686     11.84923         0.001937     -0.023586      0.016886
      2.41479      4.00265      2.62385        -0.009271      0.001876     -0.010941
      2.95478     11.54095     11.92603        -0.039260      0.006839     -0.016154
      8.91225      8.13750      3.14645         0.008233     -0.011572      0.009363
      2.27710     11.53764      7.31029        -0.017629     -0.052371      0.040329
      2.37659      4.14525      6.83516         0.018455     -0.005586     -0.008187
     -4.03595      8.21695     11.89382        -0.014194      0.004042      0.009237
      9.55328      0.88708      2.23506         0.054141     -0.028559     -0.026481
     -0.00111      2.95079      1.62690         0.056686      0.004939     -0.000176
      0.20833     10.79737     11.58260         0.037659      0.005076     -0.004686
     -2.24375      6.16468     11.47899         0.007286     -0.017719     -0.010071
      0.10498      4.96080      7.22409        -0.035831      0.011495      0.009454
      2.64628      9.05705      7.47826         0.007352     -0.016380      0.011078
      4.44427      2.50867      6.79959        -0.023994      0.015713      0.001096
      7.09099      8.39275     12.69595        -0.013872     -0.009381     -0.004604
      4.32364     10.53401      2.17791         0.005693     -0.021901      0.001467
      2.59762      1.49065     12.21853        -0.000488      0.000259      0.003880
      9.58562      5.57810      2.74840        -0.002994      0.014037      0.002014
      6.71199      6.71313      7.13479         0.015256      0.003226      0.005814
      7.02836      1.15273      2.57791        -0.022687     -0.001687      0.000889
     -2.30381      9.04101      7.54628        -0.001742     -0.003753      0.001948
      2.81237      6.55521     10.83322         0.024982      0.046786      0.016503
      4.35435      5.48785      2.68136         0.006755      0.015314      0.000169
     11.69084      1.21697     12.54637        -0.024528     -0.012935     -0.001259
     -4.35780     10.51582      2.20844         0.006648      0.016746     -0.003132
      9.54203      2.55618      6.77546         0.022913      0.055292     -0.001061
     11.74003      3.30278     14.41488        -0.003401      0.000106     -0.022736
     -1.40637     11.10413      9.50444        -0.009239      0.015693     -0.014045
     -1.27221      5.11893      9.42706        -0.001292      0.000001     -0.009323
      4.34516      8.50741     10.37510        -0.004372      0.005665     -0.004713
      5.24673      1.39748      4.75841        -0.006678     -0.000128     -0.024266
      4.99032      8.76044      0.55931        -0.009217     -0.020945     -0.033672
      3.16888      0.13497      0.23895         0.001899      0.003307     -0.001525
     10.46556      4.35350      5.22953        -0.000766     -0.004647      0.023679
      5.41458      6.45548      4.94002        -0.002935      0.006363     -0.030073
     -3.28049      7.43009      9.26107        -0.005226     -0.000964     -0.024099
      1.68470      4.69565      9.16734        -0.001647      0.001014     -0.029936
      3.82369      4.05286      4.66679        -0.001155      0.007852     -0.008214
      3.69755     11.59588     14.29169        -0.006188      0.000070     -0.004497
     -4.92325      8.59346      0.14997         0.000396      0.003818      0.014638
      8.60594      0.63599      4.70068         0.002349     -0.001593     -0.008035
      2.04052     10.34446      9.46443         0.010456      0.008098      0.100929
      2.39738      3.07366     14.18325         0.003054     -0.001645     -0.002076
      8.21958      6.28292      4.86444        -0.002433      0.010978      0.005798
 -----------------------------------------------------------------------------------
    total drift:                                0.242622      0.290718     -0.007161


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64416920 eV

  energy  without entropy=    -1001.61707230  energy(sigma->0) =    -1001.63062075
 
 d Force = 0.4827358E-02[ 0.986E-03, 0.867E-02]  d Energy = 0.4391089E-02 0.436E-03
 d Force =-0.1917521E+01[-0.195E+01,-0.189E+01]  d Ewald  =-0.1646380E+01-0.271E+00


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


    POTLOK:  cpu time      2.5421: real time      2.5521


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


 stress matrix after NEB project (eV)
      0.19306      0.03328      0.17166
      0.03550      0.13025     -0.01469
      0.17022     -0.01362      0.28979
  FORCES: max atom, RMS     0.101792    0.027375
  FORCE total and by dimension    0.285800    0.100929
  Stress total and by dimension    0.446571    0.289794


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


    WAVPRE:  cpu time      0.0190: real time      0.0192
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44967.78 KBytes
  max/ min on nodes  :       1717.83        999.38

    ORTHCH:  cpu time      0.1732: real time      0.1736
    POTLOK:  cpu time      2.5489: real time      2.5558
    EDDIAG:  cpu time      0.5424: real time      0.5436
     LOOP+:  cpu time    826.6896: real time    829.3304


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      3.1024: real time      3.1179
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1102: real time      3.1256

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) : 0.2424371E-04  (-0.6672698E-03)
 number of electron     771.0000061 magnetization      -0.2233491
 augmentation part      164.0169264 magnetization      -0.3007121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.98345468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90643539
  PAW double counting   =     84593.78999294   -92029.73177276
  entropy T*S    EENTRO =        -0.02695219
  eigenvalues    EBANDS =    -21700.27149000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64414495 eV

  energy without entropy =    -1001.61719276  energy(sigma->0) =    -1001.63066886


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




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


    TRIAL :  cpu time      3.2273: real time      3.2349
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2288: real time      3.2368

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5280542E-04  (-0.5280471E-04)
 number of electron     771.0000061 magnetization      -0.2233491
 augmentation part      164.0169264 magnetization      -0.3007121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.98345468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90643539
  PAW double counting   =     84593.78999294   -92029.73177276
  entropy T*S    EENTRO =        -0.02695219
  eigenvalues    EBANDS =    -21700.27154281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64419776 eV

  energy without entropy =    -1001.61724557  energy(sigma->0) =    -1001.63072166


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




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


    TRIAL :  cpu time      3.5642: real time      3.5726
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.5657: real time      3.5745

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.3529014E-05  (-0.3529947E-05)
 number of electron     771.0000061 magnetization      -0.2233491
 augmentation part      164.0169264 magnetization      -0.3007121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.98345468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90643539
  PAW double counting   =     84593.78999294   -92029.73177276
  entropy T*S    EENTRO =        -0.02695219
  eigenvalues    EBANDS =    -21700.27154634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420129 eV

  energy without entropy =    -1001.61724910  energy(sigma->0) =    -1001.63072519


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




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


    TRIAL :  cpu time      3.1042: real time      3.1115
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1061: real time      3.1138

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.4634348E-06  (-0.4636821E-06)
 number of electron     771.0000061 magnetization      -0.2233491
 augmentation part      164.0169264 magnetization      -0.3007121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.98345468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90643539
  PAW double counting   =     84593.78999294   -92029.73177276
  entropy T*S    EENTRO =        -0.02695219
  eigenvalues    EBANDS =    -21700.27154680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420175 eV

  energy without entropy =    -1001.61724956  energy(sigma->0) =    -1001.63072566


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      2.3646: real time      2.3701
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      2.5215: real time      2.5279

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.5424954E-07  (-0.5404002E-07)
 number of electron     771.0000061 magnetization      -0.2373268
 augmentation part      164.0034539 magnetization      -0.3056819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.98345468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90643539
  PAW double counting   =     84593.78999294   -92029.73177276
  entropy T*S    EENTRO =        -0.02695219
  eigenvalues    EBANDS =    -21700.27154686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420180 eV

  energy without entropy =    -1001.61724962  energy(sigma->0) =    -1001.63072571


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4869
    SETDIJ:  cpu time      2.0085: real time      2.0133
    TRIAL :  cpu time      1.9388: real time      1.9437
    CORREC:  cpu time      3.4398: real time      3.4493
    CHARGE:  cpu time      0.1596: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      8.0335: real time      8.0542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4220199E-03  (-0.3735137E-03)
 number of electron     771.0000061 magnetization      -0.2291020
 augmentation part      164.0075746 magnetization      -0.3028722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64353.97170249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83804223
  PAW double counting   =     84593.76014979   -92029.29430797
  entropy T*S    EENTRO =        -0.02703843
  eigenvalues    EBANDS =    -21702.62210551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64377978 eV

  energy without entropy =    -1001.61674135  energy(sigma->0) =    -1001.63026057


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      2.0925: real time      2.0982
    TRIAL :  cpu time      1.9940: real time      1.9996
    CORREC:  cpu time      3.4790: real time      3.4883
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      8.1710: real time      8.1937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3706916E-03  (-0.6237242E-04)
 number of electron     771.0000061 magnetization      -0.2255192
 augmentation part      164.0069398 magnetization      -0.3015692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.16751831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87014015
  PAW double counting   =     84595.29484904   -92031.19039339
  entropy T*S    EENTRO =        -0.02707502
  eigenvalues    EBANDS =    -21701.09728588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64415048 eV

  energy without entropy =    -1001.61707545  energy(sigma->0) =    -1001.63061297


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4561
    SETDIJ:  cpu time      2.1153: real time      2.1208
    TRIAL :  cpu time      1.9208: real time      1.9263
    CORREC:  cpu time      3.7097: real time      3.7194
    CHARGE:  cpu time      0.1577: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      8.3595: real time      8.3825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7535661E-04  (-0.5690210E-05)
 number of electron     771.0000061 magnetization      -0.2249331
 augmentation part      164.0066746 magnetization      -0.3013344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.25252232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86765745
  PAW double counting   =     84595.47508855   -92031.27077737
  entropy T*S    EENTRO =        -0.02708095
  eigenvalues    EBANDS =    -21701.10969347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422583 eV

  energy without entropy =    -1001.61714488  energy(sigma->0) =    -1001.63068536


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4680: real time      0.4692
    SETDIJ:  cpu time      2.1072: real time      2.1126
    TRIAL :  cpu time      1.9611: real time      1.9667
    CORREC:  cpu time      3.5367: real time      3.5465
    CHARGE:  cpu time      0.1537: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      8.2275: real time      8.2502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6452858E-05  (-0.8721589E-06)
 number of electron     771.0000061 magnetization      -0.2246773
 augmentation part      164.0066936 magnetization      -0.3012302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.23674166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86640398
  PAW double counting   =     84595.43867896   -92031.19594445
  entropy T*S    EENTRO =        -0.02708353
  eigenvalues    EBANDS =    -21701.16264452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423229 eV

  energy without entropy =    -1001.61714875  energy(sigma->0) =    -1001.63069052


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      2.0937: real time      2.0991
    TRIAL :  cpu time      1.9915: real time      1.9971
    CORREC:  cpu time      3.4847: real time      3.4943
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      8.1925: real time      8.2151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9627693E-06  (-0.4594311E-06)
 number of electron     771.0000061 magnetization      -0.2245116
 augmentation part      164.0067201 magnetization      -0.3011621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.25403876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86690051
  PAW double counting   =     84595.43368150   -92031.18607480
  entropy T*S    EENTRO =        -0.02708521
  eigenvalues    EBANDS =    -21701.15071451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423325 eV

  energy without entropy =    -1001.61714804  energy(sigma->0) =    -1001.63069065


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4684: real time      0.4695
    SETDIJ:  cpu time      2.0958: real time      2.1015
    TRIAL :  cpu time      1.9550: real time      1.9605
    CORREC:  cpu time      3.4915: real time      3.5007
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.1639: real time      8.1861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4438916E-06  (-0.2845376E-06)
 number of electron     771.0000061 magnetization      -0.2243978
 augmentation part      164.0067450 magnetization      -0.3011149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.26794591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86736357
  PAW double counting   =     84595.42821814   -92031.17824657
  entropy T*S    EENTRO =        -0.02708635
  eigenvalues    EBANDS =    -21701.13963407
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423369 eV

  energy without entropy =    -1001.61714734  energy(sigma->0) =    -1001.63069052


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4535
    SETDIJ:  cpu time      2.0871: real time      2.0925
    TRIAL :  cpu time      2.0175: real time      2.0231
    CORREC:  cpu time      3.5051: real time      3.5144
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.2148: real time      8.2373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357556E-06  (-0.1954989E-06)
 number of electron     771.0000061 magnetization      -0.2243156
 augmentation part      164.0067673 magnetization      -0.3010803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.27882180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86776060
  PAW double counting   =     84595.42208482   -92031.17068233
  entropy T*S    EENTRO =        -0.02708718
  eigenvalues    EBANDS =    -21701.13058522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423393 eV

  energy without entropy =    -1001.61714675  energy(sigma->0) =    -1001.63069034


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4555
    SETDIJ:  cpu time      2.1006: real time      2.1060
    TRIAL :  cpu time      1.9318: real time      1.9373
    CORREC:  cpu time      3.5018: real time      3.5111
    CHARGE:  cpu time      0.1798: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      8.1693: real time      8.1919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357403E-06  (-0.1449233E-06)
 number of electron     771.0000061 magnetization      -0.2242537
 augmentation part      164.0067873 magnetization      -0.3010539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.28754913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86810201
  PAW double counting   =     84595.41571996   -92031.16335691
  entropy T*S    EENTRO =        -0.02708781
  eigenvalues    EBANDS =    -21701.12315918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423406 eV

  energy without entropy =    -1001.61714626  energy(sigma->0) =    -1001.63069016


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4944: real time      0.4956
    SETDIJ:  cpu time      2.0740: real time      2.0794
    TRIAL :  cpu time      1.9289: real time      1.9344
    CORREC:  cpu time      3.4581: real time      3.4676
    CHARGE:  cpu time      0.1542: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      8.1104: real time      8.1327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8306233E-07  (-0.1137250E-06)
 number of electron     771.0000061 magnetization      -0.2242054
 augmentation part      164.0068056 magnetization      -0.3010330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.29477389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86840069
  PAW double counting   =     84595.40937564   -92031.15632484
  entropy T*S    EENTRO =        -0.02708829
  eigenvalues    EBANDS =    -21701.11692029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423415 eV

  energy without entropy =    -1001.61714586  energy(sigma->0) =    -1001.63069000


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5335: real time      0.5347
    SETDIJ:  cpu time      2.0834: real time      2.0889
    TRIAL :  cpu time      1.9106: real time      1.9161
    CORREC:  cpu time      3.4533: real time      3.4629
    EDDIAG:  cpu time      0.5747: real time      0.5761
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      8.7192: real time      8.7427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5305628E-07  (-0.9249820E-07)
 number of electron     771.0000061 magnetization      -0.2241669
 augmentation part      164.0068222 magnetization      -0.3010160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.46312018
  Ewald energy   TEWEN  =     -5297.06686542
  -Hartree energ DENC   =    -64355.30092477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86866689
  PAW double counting   =     84595.40314796   -92031.14958203
  entropy T*S    EENTRO =        -0.02708868
  eigenvalues    EBANDS =    -21701.11155030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423420 eV

  energy without entropy =    -1001.61714552  energy(sigma->0) =    -1001.63068986


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


  average scaling for gradient   0.6425


 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 -89.9171       2 -54.7174       3 -51.9019       4 -53.6900       5 -55.0448
       6 -50.7893       7 -50.7697       8 -52.0876       9 -50.8795      10-104.0446
      11-105.1741      12-104.1889      13-104.8966      14-105.4653      15-104.0376
      16-105.1901      17-106.1680      18-105.7926      19-105.4430      20-105.4155
      21-105.2781      22-104.4849      23-105.6450      24 -85.3131      25 -85.5147
      26 -86.2306      27 -85.3382      28 -85.3735      29 -84.7749      30 -85.2842
      31 -83.9305      32 -86.7313      33 -85.5477      34 -84.4078      35 -85.3653
      36 -85.5402      37 -86.3391      38-126.0808      39-123.0274      40-125.5265
      41-126.5584      42-126.8386      43-125.5918      44-125.3888      45-125.1403
      46-123.3104      47-123.4922      48-127.1915      49-125.3623      50-124.9844
      51-125.6208      52-125.3831      53-124.8239      54-124.3821      55-123.2668
      56-123.4510      57-122.7903      58-125.3641      59-126.4867      60-127.1288
      61-125.4526      62-124.9405      63-125.4285      64-124.3692      65-125.4194
      66-124.9422      67-125.1889      68-125.4439      69-122.7535      70-125.5559
      71-127.4253      72-123.0352      73-126.3093      74-123.6889      75-123.0616
      76-125.0184      77-127.2819      78-126.8355      79-126.7445      80-123.1446
      81-127.1111      82-124.3266      83-122.6950      84-126.1404      85-123.6710
      86-125.4629      87-125.4936      88-125.3765      89-125.5671      90-124.1576
      91-125.5297      92-123.7245      93-123.1515      94-126.6787      95-125.2386
      96-125.4837      97-125.3819      98-124.2455      99-124.9885     100-126.0665
     101-125.1286     102-126.4133     103-126.8324     104-127.0889     105-123.2494
     106-123.9231     107-125.5674     108-124.6593     109-123.3954
 
 
 
 E-fermi :  -1.3469     XC(G=0):  -6.7123     alpha+bet : -6.1649

 Fermi energy:        -1.3468758886

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9976      1.00000
      2    -140.6663      1.00000
      3    -139.6454      1.00000
      4    -138.0228      1.00000
      5    -137.8287      1.00000
      6    -136.8113      1.00000
      7    -136.7233      1.00000
      8    -136.6944      1.00000
      9    -116.9379      1.00000
     10    -106.9913      1.00000
     11    -106.6167      1.00000
     12    -106.4688      1.00000
     13    -106.2885      1.00000
     14    -106.2679      1.00000
     15    -106.2377      1.00000
     16    -106.1013      1.00000
     17    -106.0127      1.00000
     18    -105.9956      1.00000
     19    -105.7189      1.00000
     20    -105.3081      1.00000
     21    -105.0141      1.00000
     22    -104.8683      1.00000
     23    -104.8610      1.00000
     24     -95.2364      1.00000
     25     -95.2238      1.00000
     26     -95.1960      1.00000
     27     -94.9095      1.00000
     28     -94.8828      1.00000
     29     -94.8689      1.00000
     30     -93.9077      1.00000
     31     -93.8789      1.00000
     32     -93.7692      1.00000
     33     -92.3128      1.00000
     34     -92.2038      1.00000
     35     -92.1876      1.00000
     36     -92.1265      1.00000
     37     -92.0081      1.00000
     38     -91.9904      1.00000
     39     -91.0404      1.00000
     40     -91.0196      1.00000
     41     -91.0137      1.00000
     42     -90.9456      1.00000
     43     -90.9339      1.00000
     44     -90.9335      1.00000
     45     -90.9297      1.00000
     46     -90.9126      1.00000
     47     -90.8812      1.00000
     48     -72.8798      1.00000
     49     -72.8339      1.00000
     50     -72.7702      1.00000
     51     -66.7575      1.00000
     52     -66.7146      1.00000
     53     -66.6899      1.00000
     54     -66.3677      1.00000
     55     -66.3591      1.00000
     56     -66.3098      1.00000
     57     -66.2243      1.00000
     58     -66.2125      1.00000
     59     -66.1532      1.00000
     60     -66.0409      1.00000
     61     -66.0317      1.00000
     62     -66.0255      1.00000
     63     -66.0195      1.00000
     64     -66.0104      1.00000
     65     -65.9805      1.00000
     66     -65.9641      1.00000
     67     -65.9502      1.00000
     68     -65.9122      1.00000
     69     -65.8636      1.00000
     70     -65.8484      1.00000
     71     -65.7852      1.00000
     72     -65.7761      1.00000
     73     -65.7659      1.00000
     74     -65.7388      1.00000
     75     -65.7386      1.00000
     76     -65.7000      1.00000
     77     -65.6659      1.00000
     78     -65.4704      1.00000
     79     -65.4509      1.00000
     80     -65.4208      1.00000
     81     -65.0821      1.00000
     82     -65.0454      1.00000
     83     -64.9810      1.00000
     84     -64.7842      1.00000
     85     -64.7458      1.00000
     86     -64.6938      1.00000
     87     -64.6295      1.00000
     88     -64.6293      1.00000
     89     -64.5968      1.00000
     90     -64.5876      1.00000
     91     -64.5619      1.00000
     92     -64.5488      1.00000
     93     -26.0898      1.00000
     94     -25.9457      1.00000
     95     -25.6857      1.00000
     96     -25.0367      1.00000
     97     -24.9748      1.00000
     98     -24.8937      1.00000
     99     -24.8744      1.00000
    100     -24.7233      1.00000
    101     -24.6803      1.00000
    102     -24.5736      1.00000
    103     -24.2618      1.00000
    104     -24.1706      1.00000
    105     -24.1277      1.00000
    106     -23.8743      1.00000
    107     -23.6953      1.00000
    108     -23.5478      1.00000
    109     -23.4020      1.00000
    110     -23.3715      1.00000
    111     -23.1428      1.00000
    112     -23.1364      1.00000
    113     -23.1106      1.00000
    114     -23.0481      1.00000
    115     -23.0335      1.00000
    116     -23.0093      1.00000
    117     -22.8630      1.00000
    118     -22.8432      1.00000
    119     -22.7575      1.00000
    120     -22.6963      1.00000
    121     -22.6486      1.00000
    122     -22.3127      1.00000
    123     -22.2623      1.00000
    124     -22.2129      1.00000
    125     -22.1990      1.00000
    126     -22.1440      1.00000
    127     -22.1145      1.00000
    128     -22.0875      1.00000
    129     -22.0590      1.00000
    130     -22.0351      1.00000
    131     -21.9790      1.00000
    132     -21.9753      1.00000
    133     -21.9584      1.00000
    134     -21.9452      1.00000
    135     -21.9058      1.00000
    136     -21.8839      1.00000
    137     -21.8010      1.00000
    138     -21.7746      1.00000
    139     -21.5872      1.00000
    140     -21.4500      1.00000
    141     -21.4095      1.00000
    142     -21.2546      1.00000
    143     -21.1477      1.00000
    144     -20.9911      1.00000
    145     -20.9169      1.00000
    146     -20.8776      1.00000
    147     -20.8471      1.00000
    148     -20.7130      1.00000
    149     -20.5354      1.00000
    150     -20.4967      1.00000
    151     -20.3679      1.00000
    152     -20.0176      1.00000
    153     -19.9216      1.00000
    154     -19.8694      1.00000
    155     -19.6380      1.00000
    156     -19.4604      1.00000
    157     -19.3742      1.00000
    158     -19.3258      1.00000
    159     -19.2729      1.00000
    160     -19.2446      1.00000
    161     -19.1173      1.00000
    162     -19.1008      1.00000
    163     -18.9760      1.00000
    164     -18.9584      1.00000
    165     -14.5841      1.00000
    166     -14.3605      1.00000
    167     -13.6790      1.00000
    168     -13.3010      1.00000
    169     -13.0102      1.00000
    170     -12.7976      1.00000
    171     -12.4956      1.00000
    172     -12.3929      1.00000
    173     -12.2590      1.00000
    174     -12.0897      1.00000
    175     -11.6248      1.00000
    176     -11.4917      1.00000
    177     -11.4041      1.00000
    178     -11.1537      1.00000
    179     -11.0211      1.00000
    180     -10.8919      1.00000
    181     -10.8057      1.00000
    182     -10.6673      1.00000
    183     -10.5948      1.00000
    184     -10.4955      1.00000
    185     -10.3988      1.00000
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    190      -9.9990      1.00000
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    386      -1.3406      0.38792
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    411       6.0090      0.00000
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    520       9.7481      0.00000
 Fermi energy:        -1.3468758886

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9976      1.00000
      2    -140.6663      1.00000
      3    -139.6465      1.00000
      4    -138.0228      1.00000
      5    -137.8287      1.00000
      6    -136.8133      1.00000
      7    -136.7234      1.00000
      8    -136.6945      1.00000
      9    -117.6770      1.00000
     10    -106.9912      1.00000
     11    -106.6167      1.00000
     12    -106.4688      1.00000
     13    -106.2885      1.00000
     14    -106.2679      1.00000
     15    -106.2377      1.00000
     16    -106.1013      1.00000
     17    -106.0127      1.00000
     18    -105.9956      1.00000
     19    -105.7189      1.00000
     20    -105.3082      1.00000
     21    -105.0143      1.00000
     22    -104.8686      1.00000
     23    -104.8610      1.00000
     24     -95.2364      1.00000
     25     -95.2238      1.00000
     26     -95.1960      1.00000
     27     -94.9095      1.00000
     28     -94.8828      1.00000
     29     -94.8689      1.00000
     30     -93.9089      1.00000
     31     -93.8800      1.00000
     32     -93.7717      1.00000
     33     -92.3128      1.00000
     34     -92.2038      1.00000
     35     -92.1876      1.00000
     36     -92.1265      1.00000
     37     -92.0081      1.00000
     38     -91.9904      1.00000
     39     -91.0432      1.00000
     40     -91.0224      1.00000
     41     -91.0167      1.00000
     42     -90.9457      1.00000
     43     -90.9340      1.00000
     44     -90.9337      1.00000
     45     -90.9299      1.00000
     46     -90.9127      1.00000
     47     -90.8813      1.00000
     48     -73.9552      1.00000
     49     -73.6583      1.00000
     50     -73.0215      1.00000
     51     -66.7575      1.00000
     52     -66.7145      1.00000
     53     -66.6898      1.00000
     54     -66.3677      1.00000
     55     -66.3591      1.00000
     56     -66.3098      1.00000
     57     -66.2243      1.00000
     58     -66.2125      1.00000
     59     -66.1532      1.00000
     60     -66.0409      1.00000
     61     -66.0316      1.00000
     62     -66.0255      1.00000
     63     -66.0195      1.00000
     64     -66.0104      1.00000
     65     -65.9805      1.00000
     66     -65.9641      1.00000
     67     -65.9502      1.00000
     68     -65.9122      1.00000
     69     -65.8636      1.00000
     70     -65.8483      1.00000
     71     -65.7852      1.00000
     72     -65.7760      1.00000
     73     -65.7659      1.00000
     74     -65.7388      1.00000
     75     -65.7386      1.00000
     76     -65.7000      1.00000
     77     -65.6660      1.00000
     78     -65.4704      1.00000
     79     -65.4509      1.00000
     80     -65.4208      1.00000
     81     -65.0822      1.00000
     82     -65.0455      1.00000
     83     -64.9812      1.00000
     84     -64.7845      1.00000
     85     -64.7462      1.00000
     86     -64.6941      1.00000
     87     -64.6302      1.00000
     88     -64.6293      1.00000
     89     -64.5973      1.00000
     90     -64.5876      1.00000
     91     -64.5626      1.00000
     92     -64.5487      1.00000
     93     -26.0909      1.00000
     94     -25.9457      1.00000
     95     -25.6919      1.00000
     96     -25.0379      1.00000
     97     -24.9761      1.00000
     98     -24.9165      1.00000
     99     -24.8761      1.00000
    100     -24.7239      1.00000
    101     -24.6802      1.00000
    102     -24.5736      1.00000
    103     -24.2673      1.00000
    104     -24.1720      1.00000
    105     -24.1564      1.00000
    106     -23.8795      1.00000
    107     -23.6953      1.00000
    108     -23.5524      1.00000
    109     -23.3967      1.00000
    110     -23.3774      1.00000
    111     -23.1433      1.00000
    112     -23.1392      1.00000
    113     -23.1131      1.00000
    114     -23.0481      1.00000
    115     -23.0340      1.00000
    116     -23.0104      1.00000
    117     -22.8681      1.00000
    118     -22.8458      1.00000
    119     -22.7951      1.00000
    120     -22.6967      1.00000
    121     -22.6487      1.00000
    122     -22.3148      1.00000
    123     -22.2632      1.00000
    124     -22.2131      1.00000
    125     -22.1994      1.00000
    126     -22.1456      1.00000
    127     -22.1146      1.00000
    128     -22.0884      1.00000
    129     -22.0599      1.00000
    130     -22.0357      1.00000
    131     -21.9789      1.00000
    132     -21.9757      1.00000
    133     -21.9583      1.00000
    134     -21.9451      1.00000
    135     -21.9115      1.00000
    136     -21.8959      1.00000
    137     -21.8010      1.00000
    138     -21.7745      1.00000
    139     -21.6082      1.00000
    140     -21.5547      1.00000
    141     -21.4100      1.00000
    142     -21.2544      1.00000
    143     -21.1426      1.00000
    144     -20.9860      1.00000
    145     -20.9098      1.00000
    146     -20.8751      1.00000
    147     -20.8309      1.00000
    148     -20.7127      1.00000
    149     -20.5067      1.00000
    150     -20.4178      1.00000
    151     -20.3329      1.00000
    152     -20.0175      1.00000
    153     -19.9216      1.00000
    154     -19.8692      1.00000
    155     -19.6378      1.00000
    156     -19.4560      1.00000
    157     -19.2766      1.00000
    158     -19.2685      1.00000
    159     -19.2191      1.00000
    160     -19.1290      1.00000
    161     -19.0793      1.00000
    162     -19.0533      1.00000
    163     -18.9429      1.00000
    164     -18.8912      1.00000
    165     -14.5853      1.00000
    166     -14.3605      1.00000
    167     -13.6808      1.00000
    168     -13.3115      1.00000
    169     -13.0119      1.00000
    170     -12.7976      1.00000
    171     -12.4972      1.00000
    172     -12.3972      1.00000
    173     -12.2591      1.00000
    174     -12.0898      1.00000
    175     -11.6273      1.00000
    176     -11.4961      1.00000
    177     -11.4077      1.00000
    178     -11.1562      1.00000
    179     -11.0269      1.00000
    180     -10.8954      1.00000
    181     -10.8068      1.00000
    182     -10.6773      1.00000
    183     -10.5932      1.00000
    184     -10.4959      1.00000
    185     -10.4015      1.00000
    186     -10.2056      1.00000
    187     -10.1397      1.00000
    188     -10.0757      1.00000
    189     -10.0157      1.00000
    190     -10.0014      1.00000
    191      -9.8601      1.00000
    192      -9.7323      1.00000
    193      -9.5194      1.00000
    194      -9.5009      1.00000
    195      -9.4381      1.00000
    196      -9.3635      1.00000
    197      -9.3381      1.00000
    198      -9.2046      1.00000
    199      -9.1133      1.00000
    200      -9.0690      1.00000
    201      -9.0146      1.00000
    202      -8.9876      1.00000
    203      -8.9095      1.00000
    204      -8.8731      1.00000
    205      -8.8217      1.00000
    206      -8.7395      1.00000
    207      -8.6699      1.00000
    208      -8.6500      1.00000
    209      -8.5961      1.00000
    210      -8.5736      1.00000
    211      -8.5103      1.00000
    212      -8.4526      1.00000
    213      -8.3971      1.00000
    214      -8.2891      1.00000
    215      -8.1433      1.00000
    216      -8.0851      1.00000
    217      -8.0684      1.00000
    218      -8.0326      1.00000
    219      -7.9679      1.00000
    220      -7.9384      1.00000
    221      -7.8633      1.00000
    222      -7.8101      1.00000
    223      -7.7425      1.00000
    224      -7.7048      1.00000
    225      -7.6743      1.00000
    226      -7.6635      1.00000
    227      -7.5936      1.00000
    228      -7.5381      1.00000
    229      -7.4089      1.00000
    230      -7.3856      1.00000
    231      -7.3700      1.00000
    232      -7.2930      1.00000
    233      -7.2437      1.00000
    234      -7.1964      1.00000
    235      -7.0911      1.00000
    236      -6.9674      1.00000
    237      -6.9362      1.00000
    238      -6.8614      1.00000
    239      -6.7919      1.00000
    240      -6.7195      1.00000
    241      -6.6714      1.00000
    242      -6.5816      1.00000
    243      -6.5609      1.00000
    244      -6.5094      1.00000
    245      -6.4855      1.00000
    246      -6.4396      1.00000
    247      -6.3831      1.00000
    248      -6.3096      1.00000
    249      -6.2638      1.00000
    250      -6.2506      1.00000
    251      -6.2287      1.00000
    252      -6.2045      1.00000
    253      -6.1642      1.00000
    254      -6.1562      1.00000
    255      -6.1192      1.00000
    256      -6.0953      1.00000
    257      -6.0950      1.00000
    258      -6.0546      1.00000
    259      -6.0348      1.00000
    260      -6.0103      1.00000
    261      -5.9935      1.00000
    262      -5.8892      1.00000
    263      -5.8764      1.00000
    264      -5.8547      1.00000
    265      -5.8453      1.00000
    266      -5.8346      1.00000
    267      -5.8059      1.00000
    268      -5.7847      1.00000
    269      -5.7406      1.00000
    270      -5.7379      1.00000
    271      -5.6914      1.00000
    272      -5.6459      1.00000
    273      -5.6335      1.00000
    274      -5.6117      1.00000
    275      -5.5756      1.00000
    276      -5.5716      1.00000
    277      -5.5497      1.00000
    278      -5.5316      1.00000
    279      -5.4948      1.00000
    280      -5.4744      1.00000
    281      -5.4470      1.00000
    282      -5.4422      1.00000
    283      -5.4295      1.00000
    284      -5.3904      1.00000
    285      -5.3803      1.00000
    286      -5.3528      1.00000
    287      -5.3431      1.00000
    288      -5.3015      1.00000
    289      -5.2700      1.00000
    290      -5.2509      1.00000
    291      -5.2224      1.00000
    292      -5.1817      1.00000
    293      -5.1588      1.00000
    294      -5.0768      1.00000
    295      -5.0717      1.00000
    296      -5.0230      1.00000
    297      -5.0006      1.00000
    298      -4.9665      1.00000
    299      -4.9505      1.00000
    300      -4.8960      1.00000
    301      -4.8461      1.00000
    302      -4.8328      1.00000
    303      -4.7867      1.00000
    304      -4.7482      1.00000
    305      -4.7026      1.00000
    306      -4.6667      1.00000
    307      -4.5720      1.00000
    308      -4.5707      1.00000
    309      -4.5373      1.00000
    310      -4.5165      1.00000
    311      -4.4445      1.00000
    312      -4.4277      1.00000
    313      -4.3939      1.00000
    314      -4.3921      1.00000
    315      -4.3539      1.00000
    316      -4.2811      1.00000
    317      -4.2685      1.00000
    318      -4.2366      1.00000
    319      -4.2159      1.00000
    320      -4.1839      1.00000
    321      -4.1753      1.00000
    322      -4.1334      1.00000
    323      -4.0949      1.00000
    324      -4.0822      1.00000
    325      -4.0403      1.00000
    326      -4.0161      1.00000
    327      -4.0071      1.00000
    328      -3.9907      1.00000
    329      -3.9315      1.00000
    330      -3.8825      1.00000
    331      -3.8548      1.00000
    332      -3.8436      1.00000
    333      -3.8284      1.00000
    334      -3.7874      1.00000
    335      -3.7667      1.00000
    336      -3.7611      1.00000
    337      -3.7340      1.00000
    338      -3.7020      1.00000
    339      -3.6606      1.00000
    340      -3.6462      1.00000
    341      -3.6121      1.00000
    342      -3.5702      1.00000
    343      -3.5634      1.00000
    344      -3.5194      1.00000
    345      -3.4781      1.00000
    346      -3.4517      1.00000
    347      -3.4444      1.00000
    348      -3.4203      1.00000
    349      -3.3656      1.00000
    350      -3.3383      1.00000
    351      -3.2673      1.00000
    352      -3.2468      1.00000
    353      -3.2178      1.00000
    354      -3.1975      1.00000
    355      -3.1858      1.00000
    356      -3.1499      1.00000
    357      -3.1177      1.00000
    358      -3.0805      1.00000
    359      -3.0011      1.00000
    360      -2.9630      1.00000
    361      -2.9586      1.00000
    362      -2.9384      1.00000
    363      -2.8633      1.00000
    364      -2.8241      1.00000
    365      -2.8126      1.00000
    366      -2.7803      1.00000
    367      -2.7637      1.00000
    368      -2.7378      1.00000
    369      -2.6753      1.00000
    370      -2.6552      1.00000
    371      -2.6139      1.00000
    372      -2.5780      1.00000
    373      -2.5177      1.00000
    374      -2.4851      1.00000
    375      -2.2804      1.00000
    376      -2.2391      1.00000
    377      -2.1063      1.00000
    378      -2.0222      1.00000
    379      -1.9526      1.00000
    380      -1.9061      1.00000
    381      -1.8496      1.00000
    382      -1.7624      1.00000
    383      -1.7489      1.00000
    384      -1.7276      1.00000
    385      -1.6030      1.00000
    386      -1.3592      0.61208
    387       2.8589      0.00000
    388       3.1904      0.00000
    389       3.3886      0.00000
    390       3.8938      0.00000
    391       4.3131      0.00000
    392       4.3833      0.00000
    393       4.5494      0.00000
    394       4.8509      0.00000
    395       4.8791      0.00000
    396       5.0362      0.00000
    397       5.0523      0.00000
    398       5.2018      0.00000
    399       5.2420      0.00000
    400       5.3950      0.00000
    401       5.4229      0.00000
    402       5.5121      0.00000
    403       5.6303      0.00000
    404       5.6863      0.00000
    405       5.7300      0.00000
    406       5.7630      0.00000
    407       5.7936      0.00000
    408       5.8764      0.00000
    409       5.9362      0.00000
    410       5.9615      0.00000
    411       6.0082      0.00000
    412       6.0541      0.00000
    413       6.0995      0.00000
    414       6.1618      0.00000
    415       6.1682      0.00000
    416       6.1934      0.00000
    417       6.2031      0.00000
    418       6.2672      0.00000
    419       6.3430      0.00000
    420       6.3866      0.00000
    421       6.4761      0.00000
    422       6.4789      0.00000
    423       6.5479      0.00000
    424       6.5974      0.00000
    425       6.7083      0.00000
    426       6.7141      0.00000
    427       6.7948      0.00000
    428       6.8328      0.00000
    429       6.8580      0.00000
    430       6.8900      0.00000
    431       6.9663      0.00000
    432       6.9837      0.00000
    433       7.0081      0.00000
    434       7.0911      0.00000
    435       7.1063      0.00000
    436       7.1270      0.00000
    437       7.1545      0.00000
    438       7.1839      0.00000
    439       7.2214      0.00000
    440       7.2743      0.00000
    441       7.2782      0.00000
    442       7.3435      0.00000
    443       7.3623      0.00000
    444       7.3934      0.00000
    445       7.4177      0.00000
    446       7.4412      0.00000
    447       7.4742      0.00000
    448       7.5101      0.00000
    449       7.5228      0.00000
    450       7.5569      0.00000
    451       7.5729      0.00000
    452       7.5808      0.00000
    453       7.6338      0.00000
    454       7.6526      0.00000
    455       7.6811      0.00000
    456       7.7260      0.00000
    457       7.7632      0.00000
    458       7.8046      0.00000
    459       7.8309      0.00000
    460       7.8612      0.00000
    461       7.8914      0.00000
    462       7.9110      0.00000
    463       7.9393      0.00000
    464       7.9751      0.00000
    465       7.9848      0.00000
    466       8.0078      0.00000
    467       8.0201      0.00000
    468       8.0587      0.00000
    469       8.1013      0.00000
    470       8.1228      0.00000
    471       8.1646      0.00000
    472       8.1917      0.00000
    473       8.2410      0.00000
    474       8.2504      0.00000
    475       8.2845      0.00000
    476       8.3026      0.00000
    477       8.3322      0.00000
    478       8.3753      0.00000
    479       8.3922      0.00000
    480       8.4356      0.00000
    481       8.4737      0.00000
    482       8.4945      0.00000
    483       8.5310      0.00000
    484       8.5439      0.00000
    485       8.5765      0.00000
    486       8.5906      0.00000
    487       8.6351      0.00000
    488       8.6582      0.00000
    489       8.7133      0.00000
    490       8.7371      0.00000
    491       8.7723      0.00000
    492       8.8118      0.00000
    493       8.8573      0.00000
    494       8.8741      0.00000
    495       8.8779      0.00000
    496       8.9268      0.00000
    497       8.9475      0.00000
    498       8.9888      0.00000
    499       9.0382      0.00000
    500       9.0510      0.00000
    501       9.0940      0.00000
    502       9.1286      0.00000
    503       9.1395      0.00000
    504       9.1947      0.00000
    505       9.2287      0.00000
    506       9.2708      0.00000
    507       9.2873      0.00000
    508       9.3334      0.00000
    509       9.3461      0.00000
    510       9.3655      0.00000
    511       9.4702      0.00000
    512       9.4854      0.00000
    513       9.5338      0.00000
    514       9.5708      0.00000
    515       9.6014      0.00000
    516       9.6256      0.00000
    517       9.6482      0.00000
    518       9.7185      0.00000
    519       9.7434      0.00000
    520       9.7452      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.734  16.652 -16.657  -0.005   0.114  -0.031  -0.005   0.101
 16.652   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.657  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.224   0.000   0.001 -65.562   0.002
  0.114  -0.018   0.023   0.000 -75.184   0.002   0.002 -65.508
 -0.031   0.005  -0.016   0.001   0.002 -75.238  -0.004   0.007
 -0.005  -0.001   0.002 -65.562   0.002  -0.004 -57.193   0.003
  0.101  -0.016   0.011   0.002 -65.508   0.007   0.003 -57.133
 -0.027   0.005  -0.008  -0.004   0.007 -65.571  -0.007   0.009
  0.002   0.004  -0.001   7.403  -0.023   0.042   4.033  -0.023
  0.071  -0.006  -0.011  -0.023   7.262  -0.030  -0.023   3.868
 -0.021   0.005   0.014   0.042  -0.030   7.371   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.217  -0.007  -0.088  -0.007  -0.005  -0.079
  0.033  -0.009  -0.076  -0.002   0.020  -0.063  -0.003   0.016
  0.019  -0.005  -0.030  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.132  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.045
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.001   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.190   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.032   0.158  -0.135  -0.036
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.749  16.796 -16.766  -0.017   0.112  -0.017  -0.015   0.098
 16.796   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.766  -6.527  15.646  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.580  -0.161   0.233 -65.866  -0.134
  0.112  -0.018   0.014  -0.161 -75.953  -0.004  -0.134 -66.164
 -0.017  -0.001  -0.004   0.233  -0.004 -75.688   0.197  -0.002
 -0.015   0.004  -0.008 -65.866  -0.134   0.197 -57.451  -0.111
  0.098  -0.016   0.004  -0.134 -66.164  -0.002  -0.111 -57.691
 -0.016  -0.001   0.001   0.197  -0.002 -65.958   0.166  -0.000
 -0.015   0.001   0.005   7.138  -0.100   0.122   3.807  -0.093
  0.064  -0.004   0.011  -0.100   6.817  -0.018  -0.093   3.491
 -0.002   0.009   0.013   0.122  -0.018   7.084   0.110  -0.021
  0.250  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.020   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.095   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.244   0.028   0.015   0.006   0.006   0.013   0.007   0.004
  0.181  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.079   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.222   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.301  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.026   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.109
  0.012   0.007   0.007   0.091   0.159  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.026  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.947   0.002   0.036  -0.317   0.022  -0.040   0.340  -0.023   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.036  -0.000   2.599   0.338  -0.268  -0.645  -0.362   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.050
  0.001  -0.317  -0.000   0.338   4.515   0.215  -0.362  -2.700  -0.230   0.009   0.068   0.005   0.060  -0.102   0.037   0.057
 -0.001   0.022   0.001  -0.268   0.215   2.664   0.284  -0.230  -0.712  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.040   0.000  -0.645  -0.362   0.284   0.698   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.340   0.000  -0.362  -2.700  -0.230   0.387   2.900   0.245  -0.009  -0.072  -0.006  -0.066   0.110  -0.042  -0.062
  0.001  -0.023  -0.001   0.284  -0.230  -0.712  -0.300   0.245   0.765   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.102   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.161   0.119
 -0.002  -0.300   0.002  -0.046   0.037   0.073   0.050  -0.042  -0.080  -0.002   0.003   0.003  -0.025  -0.161   1.821   0.097
 -0.001  -0.130   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.913
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.028   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.114  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.024  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.015  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.035
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.022
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.137   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.137  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.035   0.022  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.049
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0086: real time      0.0086
    FORNL :  cpu time      0.2952: real time      0.2959
    STRESS:  cpu time      2.8640: real time      2.8717
    FORCOR:  cpu time      0.4290: real time      0.4300
    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  1003.46312  1003.46312  1003.46312
  Ewald     152.16935 -2874.94868 -2574.63167  -979.50400  1356.66668 -1261.63643
  Hartree 23204.45344 20557.07886 20593.77395 -1003.01698  1162.94692 -1386.39341
  E(xc)   -4576.39081 -4576.48144 -4575.72587    -0.41676     0.23109    -0.35791
  Local  -38762.56701-33090.98584-33398.81831  1984.29087 -2512.47210  2659.87628
  n-local   455.01120   444.92296   440.28608     9.17661    -3.82241     2.75886
  augment  3756.28910  3757.29577  3749.64775     1.42626    -1.92775    -2.51825
  Kinetic 14767.36827 14779.41780 14761.82123   -11.91094    -1.62535   -11.68069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20335    -0.23746    -0.18372     0.04504    -0.00293     0.04845
  in kB      -0.14283    -0.16678    -0.12904     0.03163    -0.00206     0.03403
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.14
      direct lattice vectors                 reciprocal lattice vectors
    13.654514093  0.160684809  0.162713774     0.072753719  0.041852397 -0.000871017
    -6.684702437 11.619074220 -0.058382258    -0.001004845  0.085486781 -0.000096799
     0.160613091  0.018061506 14.283430062    -0.000832902 -0.000127354  0.070020721

  length of vectors
    13.656428907 13.404907344 14.284344477     0.083937390  0.085492741  0.070025791


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.165E+03   0.980E+03 0.382E+03 0.175E+03   0.288E+00 -.614E+00 -.104E+02
   -.235E+02 0.296E+03 0.162E+03   0.185E+02 -.295E+03 -.160E+03   0.494E+01 -.901E+00 -.196E+01
   -.433E+02 -.293E+03 -.143E+03   0.438E+02 0.303E+03 0.145E+03   -.468E+00 -.104E+02 -.158E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.688E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.348E+01 0.888E+00 0.194E+01
   -.228E+02 -.348E+03 -.243E+03   0.213E+02 0.348E+03 0.244E+03   0.146E+01 0.167E+00 -.119E+01
   -.322E+03 -.116E+03 0.229E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.183E+01 0.153E+01
   -.548E+00 0.330E+03 0.295E+03   -.954E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.838E+01
   -.136E+02 0.318E+03 0.216E+03   0.140E+02 -.318E+03 -.216E+03   -.405E+00 -.837E+00 -.435E-01
   -.162E+03 -.203E+03 0.176E+03   0.163E+03 0.198E+03 -.179E+03   -.181E+01 0.491E+01 0.284E+01
   0.434E+02 0.316E+03 0.909E+02   -.344E+02 -.317E+03 -.917E+02   -.898E+01 0.175E+01 0.787E+00
   -.240E+03 -.545E+02 -.190E+03   0.247E+03 0.494E+02 0.191E+03   -.744E+01 0.506E+01 -.634E+00
   0.917E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.532E+01 0.339E+01 -.290E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.742E+02 -.292E+03   -.269E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.220E+01 -.468E+00 0.759E+01
   0.167E+02 0.249E+03 0.267E+03   -.118E+02 -.255E+03 -.269E+03   -.489E+01 0.524E+01 0.281E+01
   -.215E+03 0.150E+03 -.194E+03   0.215E+03 -.151E+03 0.199E+03   0.229E+00 0.160E+01 -.482E+01
   -.221E+03 0.723E+02 -.271E+03   0.222E+03 -.764E+02 0.264E+03   -.817E-01 0.400E+01 0.742E+01
   0.307E+03 -.127E+03 0.244E+03   -.306E+03 0.133E+03 -.233E+03   -.651E+00 -.507E+01 -.114E+02
   0.279E+03 -.683E+02 0.256E+03   -.269E+03 0.660E+02 -.261E+03   -.951E+01 0.237E+01 0.455E+01
   0.131E+02 -.347E+03 -.267E+03   -.245E+02 0.347E+03 0.270E+03   0.114E+02 0.773E+00 -.316E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.297E+00 -.707E+01 -.429E+01
   0.930E+01 -.272E+03 -.332E+03   -.674E+01 0.269E+03 0.320E+03   -.255E+01 0.294E+01 0.119E+02
   0.105E+03 0.701E+02 -.101E+03   -.106E+03 -.686E+02 0.106E+03   0.165E+01 -.153E+01 -.569E+01
   0.111E+03 0.741E+02 -.960E+02   -.108E+03 -.784E+02 0.934E+02   -.320E+01 0.458E+01 0.283E+01
   -.888E+02 -.566E+02 -.861E+02   0.925E+02 0.582E+02 0.822E+02   -.382E+01 -.167E+01 0.418E+01
   0.103E+03 -.113E+03 0.838E+02   -.106E+03 0.116E+03 -.801E+02   0.337E+01 -.292E+01 -.386E+01
   0.920E+02 -.563E+02 0.115E+03   -.927E+02 0.563E+02 -.121E+03   0.734E+00 -.165E-01 0.680E+01
   -.182E+02 0.131E+03 -.151E+03   0.196E+02 -.129E+03 0.152E+03   -.150E+01 -.226E+01 -.912E+00
   -.777E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.115E+01 0.542E+01
   -.879E+02 0.763E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.886E+00 0.880E+00 0.500E+00
   0.494E+02 0.156E+03 0.535E+02   -.485E+02 -.154E+03 -.491E+02   -.100E+01 -.194E+01 -.467E+01
   -.357E+02 -.123E+03 0.548E+02   0.326E+02 0.127E+03 -.532E+02   0.328E+01 -.404E+01 -.163E+01
   -.122E+03 -.597E+02 0.858E+02   0.123E+03 0.572E+02 -.855E+02   -.673E+00 0.263E+01 -.338E+00
   0.130E+03 -.326E+02 -.913E+02   -.124E+03 0.272E+02 0.895E+02   -.600E+01 0.558E+01 0.195E+01
   0.790E+02 -.100E+03 0.835E+02   -.769E+02 0.988E+02 -.896E+02   -.222E+01 0.145E+01 0.643E+01
   0.937E+02 0.895E+02 -.265E+02   -.917E+02 -.846E+02 0.285E+02   -.205E+01 -.520E+01 -.204E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.135E+01 0.433E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.722E+02   -.168E+02 0.161E+02 0.590E+01
   0.614E+02 -.115E+03 -.297E+03   -.411E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.203E+02
   -.317E+02 -.228E+03 0.318E+03   0.462E+02 0.233E+03 -.345E+03   -.145E+02 -.507E+01 0.265E+02
   0.180E+03 0.698E+02 -.946E+00   -.173E+03 -.408E+02 0.121E+02   -.709E+01 -.291E+02 -.113E+02
   0.633E+02 -.131E+03 -.296E+03   -.410E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.194E+02
   -.651E+02 -.138E+03 0.204E+03   0.888E+02 0.119E+03 -.216E+03   -.238E+02 0.193E+02 0.124E+02
   0.538E+02 -.223E+03 -.211E+03   -.258E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.736E+01
   0.229E+03 -.237E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.631E+01
   -.211E+03 0.377E+02 -.370E+03   0.218E+03 -.518E+02 0.399E+03   -.649E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.831E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.132E+03 0.377E+03   0.289E+02 -.728E+01 -.186E+02
   0.109E+02 0.950E+02 0.242E+03   -.349E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.397E+03   -.134E+03 -.147E+03 0.423E+03   0.223E+02 -.979E+01 -.268E+02
   -.852E+02 0.307E+02 0.145E+03   0.644E+02 -.360E+02 -.147E+03   0.209E+02 0.533E+01 0.270E+01
   0.767E+02 0.114E+03 -.307E+03   -.923E+02 -.998E+02 0.331E+03   0.157E+02 -.146E+02 -.241E+02
   0.613E+02 0.174E+03 0.470E+03   -.638E+02 -.183E+03 -.496E+03   0.256E+01 0.849E+01 0.256E+02
   -.156E+03 -.769E+02 -.221E+03   0.154E+03 0.747E+02 0.242E+03   0.195E+01 0.221E+01 -.207E+02
   -.552E+02 -.179E+03 -.126E+03   0.510E+02 0.181E+03 0.136E+03   0.424E+01 -.230E+01 -.100E+02
   0.305E+03 0.997E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.469E+01
   -.280E+02 0.481E+03 -.466E+02   0.415E+02 -.509E+03 0.594E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.417E+01
   0.337E+03 0.338E+02 0.107E+03   -.359E+03 -.596E+02 -.104E+03   0.226E+02 0.258E+02 -.295E+01
   0.450E+02 0.420E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.332E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.979E+01 -.307E+02
   -.133E+03 0.382E+03 0.280E+02   0.160E+03 -.400E+03 -.196E+02   -.277E+02 0.188E+02 -.845E+01
   0.884E+02 -.392E+03 0.172E+02   -.113E+03 0.406E+03 -.363E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.740E+02 -.351E+02   0.382E+03 -.602E+02 0.240E+02   -.244E+02 -.139E+02 0.112E+02
   0.226E+03 -.312E+03 -.648E+02   -.263E+03 0.323E+03 0.642E+02   0.369E+02 -.117E+02 0.593E+00
   0.928E+02 -.373E+03 0.271E+02   -.119E+03 0.387E+03 -.446E+02   0.263E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.171E+02 -.150E+02
   -.300E+03 -.709E+02 -.893E+02   0.324E+03 0.932E+02 0.824E+02   -.234E+02 -.224E+02 0.701E+01
   0.355E+03 0.301E+03 -.127E+02   -.365E+03 -.326E+03 -.167E+01   0.102E+02 0.252E+02 0.144E+02
   0.430E+02 0.243E+03 0.804E+02   -.404E+02 -.251E+03 -.867E+02   -.261E+01 0.807E+01 0.639E+01
   0.452E+02 0.170E+03 0.173E+03   -.655E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.418E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.100E+02 -.832E+01 -.718E+01
   -.679E+02 -.344E+03 -.396E+03   0.709E+02 0.359E+03 0.415E+03   -.301E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.166E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.956E+02 -.232E+03 -.374E+03   0.114E+02 0.973E+01 0.296E+02
   0.549E+02 -.304E+03 0.187E+03   -.370E+02 0.295E+03 -.188E+03   -.180E+02 0.895E+01 0.965E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.127E+02 0.370E+01 -.290E+02
   0.442E+02 0.400E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.312E+01 0.186E+02 0.144E+02
   0.188E+03 0.835E+02 -.243E+03   -.207E+03 -.925E+02 0.274E+03   0.190E+02 0.901E+01 -.306E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.118E+03 -.370E+03   -.163E+02 0.190E+02 0.256E+02
   -.366E+03 -.854E+02 0.437E+03   0.385E+03 0.851E+02 -.461E+03   -.187E+02 0.270E+00 0.236E+02
   -.518E+02 -.152E+03 -.365E+03   0.749E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.298E+02
   0.870E+02 0.263E+03 0.466E+03   -.933E+02 -.275E+03 -.490E+03   0.631E+01 0.116E+02 0.244E+02
   0.204E+03 -.686E+02 0.278E+03   -.196E+03 0.923E+02 -.293E+03   -.808E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.214E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.765E+02 -.374E+03   0.776E+00 -.273E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.768E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.382E+02 -.334E+03   0.136E+03 0.189E+02 0.358E+03   0.105E+02 0.194E+02 -.242E+02
   -.226E+03 0.825E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.640E+00 0.274E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.209E+02 -.173E+02 0.897E+01
   0.163E+03 -.490E+03 0.479E+02   -.168E+03 0.514E+03 -.514E+02   0.467E+01 -.245E+02 0.355E+01
   0.664E+02 0.197E+03 -.202E+03   -.628E+02 -.199E+03 0.197E+03   -.356E+01 0.176E+01 0.497E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.208E+03   -.311E+02 -.223E+02 0.550E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.760E+01 -.699E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.618E+02   0.164E+02 0.173E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.347E+02 0.307E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.443E+02 -.412E+02   0.383E+03 0.587E+02 0.149E+02   -.205E+02 -.145E+02 0.264E+02
   0.505E+02 -.104E+03 -.279E+02   -.514E+02 0.101E+03 -.103E+01   0.838E+00 0.269E+01 0.290E+02
   0.347E+03 0.575E+02 0.785E+01   -.364E+03 -.705E+02 0.199E+02   0.175E+02 0.130E+02 -.278E+02
   -.764E+02 0.356E+03 0.168E+02   0.796E+02 -.376E+03 0.945E+01   -.325E+01 0.206E+02 -.263E+02
   0.213E+03 0.277E+02 0.210E+03   -.216E+03 -.262E+02 -.206E+03   0.325E+01 -.147E+01 -.324E+01
   0.329E+03 0.237E+02 0.279E+02   -.360E+03 -.328E+02 -.325E+02   0.316E+02 0.912E+01 0.455E+01
   -.272E+03 0.295E+03 -.856E+02   0.284E+03 -.307E+03 0.940E+02   -.122E+02 0.113E+02 -.843E+01
   -.149E+03 0.481E+03 -.378E+02   0.155E+03 -.507E+03 0.434E+02   -.612E+01 0.266E+02 -.567E+01
   -.107E+03 -.257E+03 0.180E+02   0.119E+03 0.259E+03 0.768E+01   -.120E+02 -.155E+01 -.257E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.889E+02   -.211E+02 -.131E+02 -.203E+02
   -.973E+01 -.452E+02 -.105E+03   0.214E+01 0.362E+02 0.108E+03   0.761E+01 0.904E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.101E+02 -.154E+01 0.329E+02   0.108E-11 -.824E-12 -.682E-12   -.988E+01 0.186E+01 -.329E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15837      8.30521      8.62199         0.006748     -0.007741     -0.012614
     -1.41509      5.16242      7.84345        -0.024255      0.014050      0.016234
     12.11606      2.85563      1.57693         0.002026     -0.005450     -0.010699
      2.56333      7.76150      6.29326         0.027424      0.014341     -0.012514
      3.89374      3.91861      6.24961         0.003588     -0.013863      0.007053
     -1.23642     10.41441     10.97351        -0.003772      0.010827     -0.015084
      8.48134      6.60256      3.28529         0.010954      0.010254     -0.005282
      8.38620      1.46313      3.33701         0.005432     -0.006429      0.005119
      8.53926      9.02089     13.03797        -0.008658     -0.008717     -0.001111
     -3.71523     11.50387     12.77677        -0.011424      0.001532     -0.000908
      5.50214      8.70962     13.12128         0.013932     -0.004518      0.000244
     -5.19521      9.07328      1.76916         0.019286     -0.012893      0.009825
      1.67356      2.82211      1.54306         0.001016     -0.023507     -0.010804
     -1.29425      2.64992     12.73748        -0.007539      0.003869     -0.005681
      9.94283      4.10188      3.51616         0.009664      0.002990     -0.009054
      5.40826      1.40765      3.00681         0.004264      0.003823     -0.002320
      1.78650      5.17142     10.89327         0.012085     -0.012869     -0.013181
      8.49306      1.23513      6.29968         0.015527     -0.006085      0.002835
     -1.33657     10.44545      7.95772         0.010804      0.000309      0.012403
      5.52692      6.66447      3.19346        -0.002014      0.000015     -0.005137
      1.79264     10.39725     11.22394         0.019169      0.004885     -0.003053
     -2.72072      7.78903     10.94004        -0.007468     -0.002715      0.012843
      8.40233      6.47285      6.51489        -0.000881     -0.004381      0.012782
     -1.28267      5.12490     11.00459        -0.001211      0.000108     -0.010300
      5.40549      1.35911      6.24973        -0.002350      0.008348      0.000062
      5.40926      6.46033      6.42395        -0.000095     -0.002671      0.004146
     -2.97736      7.71872      7.81577        -0.007287     -0.006563      0.000615
      3.84737      4.12419      3.07194        -0.000883     -0.006845      0.004391
      3.40837      7.84569     11.40752        -0.009596      0.000627      0.003091
     10.02927      3.98156      6.61770        -0.003086     -0.005259     -0.005655
      3.03783      0.11532      1.74552         0.005752     -0.003231     -0.005394
      1.56237      5.11909      7.73344        -0.008005     -0.009063     -0.003957
      1.75803     10.28966      7.98752        -0.004568     -0.005110     -0.011462
      1.95846      2.74903     12.75346        -0.000474     -0.002772     -0.011576
      5.32566      9.28453      1.92751         0.018137      0.001723      0.002961
      4.22027     11.58142     12.74399         0.004726      0.004155      0.008725
     10.71051      0.27120      1.52140         0.000282      0.007197      0.012399
     11.97338      1.09867      1.50026         0.001888      0.004777     -0.001349
     -1.34910      8.79853     10.74296        -0.004743     -0.000476     -0.012767
      0.14882      5.46026     11.40359        -0.012462      0.005264     -0.000128
     -1.95367      6.58960      7.30764        -0.009510      0.002170      0.006490
      2.03176      6.55837      7.51981        -0.009215     -0.014837     -0.005713
      6.81997      1.70252      6.70204        -0.006855      0.011139     -0.014142
      5.05894     10.34618     12.59778        -0.016635     -0.000214      0.011696
      6.72759      9.78928      2.08587        -0.004223      0.002717      0.004610
     -5.12795     10.48571     12.69805         0.000084      0.009686     -0.003593
      8.59805      3.01112      3.62149         0.007472     -0.004717      0.001746
      4.84138      5.07622      6.91300        -0.023797      0.008721      0.011116
      4.75639      3.01172      2.60122         0.000317      0.002091     -0.000634
      2.27392      8.79779     11.77434        -0.012577      0.021948     -0.009102
      0.33797      9.94626      7.58131        -0.002307      0.003709      0.019854
      9.03138      4.97192      7.22180        -0.002685      0.012429      0.001056
      0.43585      2.60518     12.69165        -0.000748     -0.002190      0.005128
      2.25623      1.34434      2.22611         0.020952      0.009533     -0.007658
      7.04665      6.43036      2.51996         0.006170      0.000373      0.003850
     11.24660      3.24534      2.82005         0.024460      0.000234     -0.006109
     -2.37366     10.90931     11.96135        -0.008906     -0.005230     -0.008433
     -1.70920      3.73074     11.41267         0.000714     -0.003963      0.002281
     11.33988      4.07610      7.51774         0.000765      0.001469      0.010799
      4.35814      7.53015      6.88151         0.006153     -0.011358     -0.018826
     -1.77867     11.68210      6.77576        -0.010066      0.005996     -0.007416
      4.27449      7.54587     12.62357         0.001075     -0.006065      0.002955
      4.88764      8.30115      2.99675         0.002169      0.010043      0.000223
      4.43688      0.15301      2.36088         0.008923     -0.006518     -0.011852
     -4.22494      7.59221      6.95817        -0.014904     -0.010884      0.003028
      2.41798      3.90679     11.84921         0.012392     -0.002384      0.009638
      2.41476      4.00257      2.62389        -0.002386      0.005727     -0.016159
      2.95476     11.54084     11.92593        -0.013287     -0.002092      0.011375
      8.91217      8.13740      3.14653         0.001372     -0.002244     -0.005591
      2.27711     11.53752      7.31025        -0.012214     -0.016566      0.026624
      2.37657      4.14516      6.83513         0.012357      0.004304     -0.000164
     -4.03587      8.21688     11.89376        -0.012213      0.002152      0.007880
      9.55324      0.88701      2.23499         0.016402     -0.005664      0.008992
     -0.00102      2.95076      1.62693         0.004596      0.004102     -0.007450
      0.20840     10.79723     11.58252         0.004891      0.011222      0.007121
     -2.24371      6.16462     11.47895         0.006641     -0.008907     -0.002657
      0.10496      4.96071      7.22406        -0.008203      0.012717      0.005622
      2.64632      9.05695      7.47827        -0.013293     -0.001785     -0.004204
      4.44423      2.50873      6.79962        -0.005419     -0.016465     -0.002810
      7.09094      8.39264     12.69595         0.003186      0.002139     -0.001246
      4.32359     10.53387      2.17793         0.001955      0.002558     -0.007013
      2.59762      1.49065     12.21848         0.005423     -0.007084      0.010857
      9.58553      5.57800      2.74843         0.000015      0.014309     -0.000485
      6.71198      6.71307      7.13483         0.006068     -0.002968     -0.005168
      7.02827      1.15270      2.57789        -0.003007     -0.000330      0.005601
     -2.30373      9.04098      7.54625        -0.014043     -0.016391      0.000914
      2.81241      6.55524     10.83324         0.002937     -0.002305      0.005031
      4.35431      5.48782      2.68138         0.003436     -0.001973     -0.003436
     11.69078      1.21687     12.54639        -0.009377      0.008783      0.003316
     -4.35778     10.51573      2.20838         0.003888      0.014837      0.004419
      9.54199      2.55624      6.77550         0.006059      0.005370      0.000241
     11.73998      3.30273     14.41488        -0.005119     -0.006675     -0.006461
     -1.40631     11.10407      9.50434        -0.012364     -0.001422      0.015067
     -1.27219      5.11886      9.42701         0.002680      0.003562     -0.001430
      4.34513      8.50729     10.37503        -0.000817      0.013357      0.031637
      5.24670      1.39748      4.75838        -0.006940     -0.005713     -0.004195
      4.99025      8.76037      0.55926        -0.001224     -0.009959     -0.001289
      3.16884      0.13498      0.23899         0.000074     -0.001525     -0.007415
     10.46544      4.35347      5.22964         0.005212     -0.010839     -0.002623
      5.41456      6.45540      4.93995        -0.005274      0.003663      0.002882
     -3.28042      7.43002      9.26102        -0.009988      0.000157     -0.009199
      1.68473      4.69560      9.16731        -0.005646     -0.004584     -0.003091
      3.82368      4.05279      4.66675        -0.002254      0.005885      0.006407
      3.69753     11.59577     14.29171         0.006852     -0.001940     -0.006854
     -4.92323      8.59339      0.14999        -0.000747      0.003594     -0.005118
      8.60585      0.63602      4.70070         0.007675     -0.017022     -0.001685
      2.04058     10.34429      9.46456        -0.012106      0.026810      0.017224
      2.39736      3.07360     14.18328         0.015763      0.004736     -0.015861
      8.21952      6.28282      4.86446        -0.002709      0.012631      0.003709
 -----------------------------------------------------------------------------------
    total drift:                                0.238824      0.316614      0.015567


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64423420 eV

  energy  without entropy=    -1001.61714552  energy(sigma->0) =    -1001.63068986
 
 d Force = 0.1833082E-05[-0.775E-04, 0.811E-04]  d Energy = 0.6500323E-04-0.632E-04
 d Force =-0.1605402E+00[-0.161E+00,-0.160E+00]  d Ewald  =-0.1382785E+00-0.223E-01


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


    POTLOK:  cpu time      2.5642: real time      2.5711


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


 stress matrix after NEB project (eV)
     -0.20335      0.04283      0.04845
      0.04504     -0.23746     -0.00399
      0.04702     -0.00293     -0.18372
  FORCES: max atom, RMS     0.034351    0.015690
  FORCE total and by dimension    0.163807    0.031637
  Stress total and by dimension    0.374087    0.237463


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


    WAVPRE:  cpu time      0.0189: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44968.20 KBytes
  max/ min on nodes  :       1717.83        999.38

    ORTHCH:  cpu time      0.1740: real time      0.1744
    POTLOK:  cpu time      2.5214: real time      2.5280
    EDDIAG:  cpu time      0.5587: real time      0.5600
     LOOP+:  cpu time    109.4776: real time    109.7826


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.9280: real time      2.9360
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9368: real time      2.9448

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) :-0.4672048E-04  (-0.1681508E-03)
 number of electron     771.0000061 magnetization      -0.2241669
 augmentation part      164.0068222 magnetization      -0.3010160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.00531076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85568962
  PAW double counting   =     84595.39711453   -92031.14315275
  entropy T*S    EENTRO =        -0.02732332
  eigenvalues    EBANDS =    -21701.31799573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64428087 eV

  energy without entropy =    -1001.61695754  energy(sigma->0) =    -1001.63061921


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




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


    TRIAL :  cpu time      3.3385: real time      3.3474
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3405: real time      3.3494

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.1189273E-04  (-0.1189276E-04)
 number of electron     771.0000061 magnetization      -0.2241669
 augmentation part      164.0068222 magnetization      -0.3010160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.00531076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85568962
  PAW double counting   =     84595.39711453   -92031.14315275
  entropy T*S    EENTRO =        -0.02732332
  eigenvalues    EBANDS =    -21701.31800762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64429276 eV

  energy without entropy =    -1001.61696944  energy(sigma->0) =    -1001.63063110


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




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


    TRIAL :  cpu time      3.3761: real time      3.3853
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3775: real time      3.3872

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.6495975E-06  (-0.6496131E-06)
 number of electron     771.0000061 magnetization      -0.2241669
 augmentation part      164.0068222 magnetization      -0.3010160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.00531076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85568962
  PAW double counting   =     84595.39711453   -92031.14315275
  entropy T*S    EENTRO =        -0.02732332
  eigenvalues    EBANDS =    -21701.31800827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64429341 eV

  energy without entropy =    -1001.61697009  energy(sigma->0) =    -1001.63063175


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      2.4884: real time      2.4949
    CORREC:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4905: real time      2.4973

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.6551272E-07  (-0.6485661E-07)
 number of electron     771.0000061 magnetization      -0.2241669
 augmentation part      164.0068222 magnetization      -0.3010160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.00531076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85568962
  PAW double counting   =     84595.39711453   -92031.14315275
  entropy T*S    EENTRO =        -0.02732332
  eigenvalues    EBANDS =    -21701.31800834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64429347 eV

  energy without entropy =    -1001.61697015  energy(sigma->0) =    -1001.63063181


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




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


    TRIAL :  cpu time      2.0812: real time      2.0867
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1531: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      2.2360: real time      2.2425

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.5980837E-08  (-0.6863923E-08)
 number of electron     771.0000061 magnetization      -0.1994656
 augmentation part      164.0150809 magnetization      -0.2919769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.00531076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85568962
  PAW double counting   =     84595.39711453   -92031.14315275
  entropy T*S    EENTRO =        -0.02732332
  eigenvalues    EBANDS =    -21701.31800834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64429348 eV

  energy without entropy =    -1001.61697016  energy(sigma->0) =    -1001.63063182


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.9869: real time      1.9920
    TRIAL :  cpu time      1.9890: real time      1.9945
    CORREC:  cpu time      3.4762: real time      3.4854
    CHARGE:  cpu time      0.1520: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      8.0564: real time      8.0782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1526100E-02  (-0.1139738E-02)
 number of electron     771.0000061 magnetization      -0.2136742
 augmentation part      164.0080943 magnetization      -0.2968245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64358.57777382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98507453
  PAW double counting   =     84595.00435824   -92031.03456609
  entropy T*S    EENTRO =        -0.02719178
  eigenvalues    EBANDS =    -21697.58923446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64276738 eV

  energy without entropy =    -1001.61557560  energy(sigma->0) =    -1001.62917149


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      2.0863: real time      2.0917
    TRIAL :  cpu time      1.9496: real time      1.9551
    CORREC:  cpu time      3.4733: real time      3.4828
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      8.1191: real time      8.1414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1142471E-02  (-0.3286509E-03)
 number of electron     771.0000061 magnetization      -0.2249524
 augmentation part      164.0101061 magnetization      -0.3009019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.51643607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92999366
  PAW double counting   =     84592.32503296   -92027.73584046
  entropy T*S    EENTRO =        -0.02708076
  eigenvalues    EBANDS =    -21700.21616571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64390985 eV

  energy without entropy =    -1001.61682910  energy(sigma->0) =    -1001.63036947


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4615
    SETDIJ:  cpu time      2.0819: real time      2.0873
    TRIAL :  cpu time      1.9850: real time      1.9906
    CORREC:  cpu time      3.4486: real time      3.4581
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      8.1293: real time      8.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885061E-03  (-0.5490923E-05)
 number of electron     771.0000061 magnetization      -0.2241670
 augmentation part      164.0100403 magnetization      -0.3006856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.21548363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93697521
  PAW double counting   =     84591.67177738   -92027.37944016
  entropy T*S    EENTRO =        -0.02708868
  eigenvalues    EBANDS =    -21700.22764395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64419836 eV

  energy without entropy =    -1001.61710968  energy(sigma->0) =    -1001.63065402


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      2.0847: real time      2.0901
    TRIAL :  cpu time      1.9229: real time      1.9284
    CORREC:  cpu time      3.4485: real time      3.4579
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      8.0626: real time      8.0847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6928065E-05  (-0.2105306E-05)
 number of electron     771.0000061 magnetization      -0.2237754
 augmentation part      164.0098934 magnetization      -0.3005692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.24436230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93576284
  PAW double counting   =     84591.85154272   -92027.56333329
  entropy T*S    EENTRO =        -0.02709262
  eigenvalues    EBANDS =    -21700.19342413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420529 eV

  energy without entropy =    -1001.61711267  energy(sigma->0) =    -1001.63065898


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      2.0888: real time      2.0944
    TRIAL :  cpu time      2.0475: real time      2.0533
    CORREC:  cpu time      3.5404: real time      3.5498
    CHARGE:  cpu time      0.1558: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      8.2858: real time      8.3081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431916E-05  (-0.9814950E-06)
 number of electron     771.0000061 magnetization      -0.2235513
 augmentation part      164.0098059 magnetization      -0.3005021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.23721068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93425238
  PAW double counting   =     84591.93144552   -92027.63525057
  entropy T*S    EENTRO =        -0.02709487
  eigenvalues    EBANDS =    -21700.20704930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420772 eV

  energy without entropy =    -1001.61711285  energy(sigma->0) =    -1001.63066028


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5278: real time      0.5294
    SETDIJ:  cpu time      2.0835: real time      2.0889
    TRIAL :  cpu time      1.9288: real time      1.9342
    CORREC:  cpu time      3.5058: real time      3.5151
    CHARGE:  cpu time      0.1572: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      8.2040: real time      8.2267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034059E-05  (-0.6212165E-06)
 number of electron     771.0000061 magnetization      -0.2234071
 augmentation part      164.0097369 magnetization      -0.3004591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.23163216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93324132
  PAW double counting   =     84591.98801167   -92027.68859853
  entropy T*S    EENTRO =        -0.02709631
  eigenvalues    EBANDS =    -21700.21483373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420875 eV

  energy without entropy =    -1001.61711244  energy(sigma->0) =    -1001.63066059


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4804: real time      0.4815
    SETDIJ:  cpu time      2.0968: real time      2.1022
    TRIAL :  cpu time      1.9543: real time      1.9599
    CORREC:  cpu time      3.4651: real time      3.4745
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      8.1661: real time      8.1887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6175542E-06  (-0.4655053E-06)
 number of electron     771.0000061 magnetization      -0.2233073
 augmentation part      164.0096762 magnetization      -0.3004293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.22508320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93239994
  PAW double counting   =     84592.03177192   -92027.73043160
  entropy T*S    EENTRO =        -0.02709732
  eigenvalues    EBANDS =    -21700.22246765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420937 eV

  energy without entropy =    -1001.61711205  energy(sigma->0) =    -1001.63066071


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      2.0830: real time      2.0884
    TRIAL :  cpu time      1.9329: real time      1.9383
    CORREC:  cpu time      3.7744: real time      3.7845
    CHARGE:  cpu time      0.1634: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      8.4106: real time      8.4331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4551694E-06  (-0.3882487E-06)
 number of electron     771.0000061 magnetization      -0.2232356
 augmentation part      164.0096195 magnetization      -0.3004081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.21767817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93163756
  PAW double counting   =     84592.06837791   -92027.76571013
  entropy T*S    EENTRO =        -0.02709803
  eigenvalues    EBANDS =    -21700.23043722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420982 eV

  energy without entropy =    -1001.61711179  energy(sigma->0) =    -1001.63066081


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4802: real time      0.4816
    SETDIJ:  cpu time      2.0918: real time      2.0971
    TRIAL :  cpu time      1.9210: real time      1.9265
    CORREC:  cpu time      3.5057: real time      3.5151
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      8.1521: real time      8.1744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3849273E-06  (-0.3493591E-06)
 number of electron     771.0000061 magnetization      -0.2231833
 augmentation part      164.0095639 magnetization      -0.3003928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.20947754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93091057
  PAW double counting   =     84592.10076652   -92027.79711792
  entropy T*S    EENTRO =        -0.02709856
  eigenvalues    EBANDS =    -21700.23889135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421021 eV

  energy without entropy =    -1001.61711165  energy(sigma->0) =    -1001.63066093


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4537
    SETDIJ:  cpu time      2.0981: real time      2.1035
    TRIAL :  cpu time      1.9846: real time      1.9901
    CORREC:  cpu time      3.4966: real time      3.5060
    CHARGE:  cpu time      0.1544: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      8.1873: real time      8.2098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3587484E-06  (-0.3314533E-06)
 number of electron     771.0000061 magnetization      -0.2231450
 augmentation part      164.0095080 magnetization      -0.3003822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.20046037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93019127
  PAW double counting   =     84592.13070962   -92027.82631308
  entropy T*S    EENTRO =        -0.02709894
  eigenvalues    EBANDS =    -21700.24793699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421057 eV

  energy without entropy =    -1001.61711163  energy(sigma->0) =    -1001.63066110


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      2.0800: real time      2.0854
    TRIAL :  cpu time      1.9582: real time      1.9639
    CORREC:  cpu time      3.5068: real time      3.5165
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.1563: real time      8.1790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3576424E-06  (-0.3252546E-06)
 number of electron     771.0000061 magnetization      -0.2231176
 augmentation part      164.0094504 magnetization      -0.3003751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.19058160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92945990
  PAW double counting   =     84592.15947876   -92027.85451545
  entropy T*S    EENTRO =        -0.02709922
  eigenvalues    EBANDS =    -21700.25765115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421093 eV

  energy without entropy =    -1001.61711171  energy(sigma->0) =    -1001.63066132


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      2.0876: real time      2.0930
    TRIAL :  cpu time      2.0534: real time      2.0592
    CORREC:  cpu time      3.5091: real time      3.5187
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      8.2602: real time      8.2828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3704045E-06  (-0.3305515E-06)
 number of electron     771.0000061 magnetization      -0.2230987
 augmentation part      164.0093898 magnetization      -0.3003710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.17979866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92870293
  PAW double counting   =     84592.18798306   -92027.88261474
  entropy T*S    EENTRO =        -0.02709941
  eigenvalues    EBANDS =    -21700.26808222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421130 eV

  energy without entropy =    -1001.61711189  energy(sigma->0) =    -1001.63066159


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      2.0862: real time      2.0914
    TRIAL :  cpu time      1.9221: real time      1.9269
    CORREC:  cpu time      3.4478: real time      3.4572
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      8.0770: real time      8.0980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3995665E-06  (-0.3466183E-06)
 number of electron     771.0000061 magnetization      -0.2230868
 augmentation part      164.0093242 magnetization      -0.3003697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.16791612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92789996
  PAW double counting   =     84592.21724346   -92027.91162337
  entropy T*S    EENTRO =        -0.02709953
  eigenvalues    EBANDS =    -21700.27941375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421170 eV

  energy without entropy =    -1001.61711217  energy(sigma->0) =    -1001.63066193


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4611
    SETDIJ:  cpu time      2.0788: real time      2.0842
    TRIAL :  cpu time      1.9818: real time      1.9874
    CORREC:  cpu time      3.4713: real time      3.4806
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      8.1531: real time      8.1751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4464819E-06  (-0.3764118E-06)
 number of electron     771.0000061 magnetization      -0.2230810
 augmentation part      164.0092513 magnetization      -0.3003711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.15463339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92702655
  PAW double counting   =     84592.24833956   -92027.94262811
  entropy T*S    EENTRO =        -0.02709958
  eigenvalues    EBANDS =    -21700.29191478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421214 eV

  energy without entropy =    -1001.61711256  energy(sigma->0) =    -1001.63066235


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4617
    SETDIJ:  cpu time      2.0813: real time      2.0866
    TRIAL :  cpu time      1.9285: real time      1.9339
    CORREC:  cpu time      3.4680: real time      3.4774
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      8.0908: real time      8.1131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5175971E-06  (-0.4256244E-06)
 number of electron     771.0000061 magnetization      -0.2230815
 augmentation part      164.0091669 magnetization      -0.3003756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.13942011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92604570
  PAW double counting   =     84592.28273795   -92027.97711797
  entropy T*S    EENTRO =        -0.02709958
  eigenvalues    EBANDS =    -21700.30605619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421266 eV

  energy without entropy =    -1001.61711308  energy(sigma->0) =    -1001.63066287


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      2.4271: real time      2.4334
    TRIAL :  cpu time      1.9881: real time      1.9938
    CORREC:  cpu time      3.4767: real time      3.4862
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      8.5076: real time      8.5312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6235496E-06  (-0.5166406E-06)
 number of electron     771.0000061 magnetization      -0.2230894
 augmentation part      164.0090613 magnetization      -0.3003839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.12136728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92489831
  PAW double counting   =     84592.32266786   -92028.01736362
  entropy T*S    EENTRO =        -0.02709950
  eigenvalues    EBANDS =    -21700.32264650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421328 eV

  energy without entropy =    -1001.61711378  energy(sigma->0) =    -1001.63066353


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5137: real time      0.5149
    SETDIJ:  cpu time      2.0795: real time      2.0850
    TRIAL :  cpu time      2.0045: real time      2.0101
    CORREC:  cpu time      3.4871: real time      3.4964
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.2385: real time      8.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8046045E-06  (-0.7207256E-06)
 number of electron     771.0000061 magnetization      -0.2231083
 augmentation part      164.0089081 magnetization      -0.3003989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.09822918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92344483
  PAW double counting   =     84592.37304105   -92028.06832272
  entropy T*S    EENTRO =        -0.02709931
  eigenvalues    EBANDS =    -21700.34374611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421409 eV

  energy without entropy =    -1001.61711478  energy(sigma->0) =    -1001.63066443


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4545
    SETDIJ:  cpu time      2.0851: real time      2.0905
    TRIAL :  cpu time      1.9662: real time      1.9717
    CORREC:  cpu time     14.0043: real time     14.0424
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time     18.6628: real time     18.7139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182198E-05  (-0.5322538E-05)
 number of electron     771.0000061 magnetization      -0.2231456
 augmentation part      164.0086533 magnetization      -0.3004266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.06382572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92130099
  PAW double counting   =     84592.44720302   -92028.14352727
  entropy T*S    EENTRO =        -0.02709894
  eigenvalues    EBANDS =    -21700.37496453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421527 eV

  energy without entropy =    -1001.61711633  energy(sigma->0) =    -1001.63066580


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      2.0903: real time      2.0957
    TRIAL :  cpu time      1.9333: real time      1.9388
    CORREC:  cpu time      2.9582: real time      2.9654
    CHARGE:  cpu time      0.1610: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.6002: real time      7.6203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027140E-05  ( 0.3163991E-06)
 number of electron     771.0000061 magnetization      -0.2231531
 augmentation part      164.0085986 magnetization      -0.3004327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64356.00504232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91764730
  PAW double counting   =     84592.57393471   -92028.27218677
  entropy T*S    EENTRO =        -0.02709886
  eigenvalues    EBANDS =    -21700.42816883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421730 eV

  energy without entropy =    -1001.61711844  energy(sigma->0) =    -1001.63066787


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      2.0838: real time      2.0887
    TRIAL :  cpu time      1.9892: real time      1.9942
    CORREC:  cpu time      2.9952: real time      3.0030
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6742: real time      7.6937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5767797E-06  ( 0.2129405E-06)
 number of electron     771.0000061 magnetization      -0.2231605
 augmentation part      164.0085482 magnetization      -0.3004388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.99184416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91682205
  PAW double counting   =     84592.60289661   -92028.30157231
  entropy T*S    EENTRO =        -0.02709879
  eigenvalues    EBANDS =    -21700.44011874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421787 eV

  energy without entropy =    -1001.61711909  energy(sigma->0) =    -1001.63066848


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4681
    SETDIJ:  cpu time      2.0813: real time      2.0867
    TRIAL :  cpu time      1.9838: real time      1.9893
    CORREC:  cpu time      2.9717: real time      2.9795
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6559: real time      7.6769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5615148E-06  ( 0.1551175E-06)
 number of electron     771.0000061 magnetization      -0.2231669
 augmentation part      164.0085019 magnetization      -0.3004445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.97944371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91604981
  PAW double counting   =     84592.62999542   -92028.32903805
  entropy T*S    EENTRO =        -0.02709872
  eigenvalues    EBANDS =    -21700.45138066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421844 eV

  energy without entropy =    -1001.61711971  energy(sigma->0) =    -1001.63066907


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4529
    SETDIJ:  cpu time      2.0875: real time      2.0929
    TRIAL :  cpu time      2.0335: real time      2.0392
    CORREC:  cpu time      3.0276: real time      3.0356
    CHARGE:  cpu time      0.1506: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.7520: real time      7.7732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5458278E-06  ( 0.1188623E-06)
 number of electron     771.0000061 magnetization      -0.2231726
 augmentation part      164.0084590 magnetization      -0.3004499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.96786099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91532638
  PAW double counting   =     84592.65572560   -92028.35512131
  entropy T*S    EENTRO =        -0.02709867
  eigenvalues    EBANDS =    -21700.46188749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421898 eV

  energy without entropy =    -1001.61712032  energy(sigma->0) =    -1001.63066965


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4664
    SETDIJ:  cpu time      2.0844: real time      2.0899
    TRIAL :  cpu time      1.9336: real time      1.9391
    CORREC:  cpu time      2.9527: real time      2.9605
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5880: real time      7.6087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5303154E-06  ( 0.9420394E-07)
 number of electron     771.0000061 magnetization      -0.2231777
 augmentation part      164.0084192 magnetization      -0.3004551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.95695646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91464423
  PAW double counting   =     84592.68026945   -92028.37999838
  entropy T*S    EENTRO =        -0.02709861
  eigenvalues    EBANDS =    -21700.47177723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421951 eV

  energy without entropy =    -1001.61712090  energy(sigma->0) =    -1001.63067020


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4641
    SETDIJ:  cpu time      2.0837: real time      2.0891
    TRIAL :  cpu time      1.9444: real time      1.9499
    CORREC:  cpu time      2.9948: real time      3.0027
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.6377: real time      7.6583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5156180E-06  ( 0.7608315E-07)
 number of electron     771.0000061 magnetization      -0.2231824
 augmentation part      164.0083820 magnetization      -0.3004601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.94664981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91399788
  PAW double counting   =     84592.70384014   -92028.40388770
  entropy T*S    EENTRO =        -0.02709857
  eigenvalues    EBANDS =    -21700.48111947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422003 eV

  energy without entropy =    -1001.61712146  energy(sigma->0) =    -1001.63067074


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4529
    SETDIJ:  cpu time      2.0834: real time      2.0888
    TRIAL :  cpu time      1.9259: real time      1.9313
    CORREC:  cpu time      2.9847: real time      2.9927
    CHARGE:  cpu time      0.1512: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5979: real time      7.6190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5031616E-06  ( 0.6302280E-07)
 number of electron     771.0000061 magnetization      -0.2231866
 augmentation part      164.0083471 magnetization      -0.3004648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.93686748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91338269
  PAW double counting   =     84592.72660446   -92028.42695854
  entropy T*S    EENTRO =        -0.02709853
  eigenvalues    EBANDS =    -21700.48998064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422053 eV

  energy without entropy =    -1001.61712200  energy(sigma->0) =    -1001.63067127


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      2.1648: real time      2.1704
    TRIAL :  cpu time      2.1295: real time      2.1356
    CORREC:  cpu time      2.9751: real time      2.9830
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.8709: real time      7.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4901376E-06  ( 0.5366547E-07)
 number of electron     771.0000061 magnetization      -0.2231904
 augmentation part      164.0083144 magnetization      -0.3004693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.92755171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91279504
  PAW double counting   =     84592.74868138   -92028.44933278
  entropy T*S    EENTRO =        -0.02709849
  eigenvalues    EBANDS =    -21700.49841197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422102 eV

  energy without entropy =    -1001.61712253  energy(sigma->0) =    -1001.63067178


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4695
    SETDIJ:  cpu time      2.0863: real time      2.0917
    TRIAL :  cpu time      1.9127: real time      1.9181
    CORREC:  cpu time      3.0162: real time      3.0243
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.6358: real time      7.6565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4745380E-06  ( 0.4670310E-07)
 number of electron     771.0000061 magnetization      -0.2231940
 augmentation part      164.0082837 magnetization      -0.3004736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.91865608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91223208
  PAW double counting   =     84592.77015544   -92028.47109657
  entropy T*S    EENTRO =        -0.02709845
  eigenvalues    EBANDS =    -21700.50645542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422150 eV

  energy without entropy =    -1001.61712304  energy(sigma->0) =    -1001.63067227


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4896
    SETDIJ:  cpu time      2.0908: real time      2.0962
    TRIAL :  cpu time      1.9466: real time      1.9522
    CORREC:  cpu time      2.9616: real time      2.9694
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.6520: real time      7.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4573958E-06  ( 0.4107288E-07)
 number of electron     771.0000061 magnetization      -0.2231973
 augmentation part      164.0082547 magnetization      -0.3004778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.91014295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91169150
  PAW double counting   =     84592.79108316   -92028.49230969
  entropy T*S    EENTRO =        -0.02709842
  eigenvalues    EBANDS =    -21700.51414308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422195 eV

  energy without entropy =    -1001.61712353  energy(sigma->0) =    -1001.63067274


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4919: real time      0.4931
    SETDIJ:  cpu time      2.0733: real time      2.0787
    TRIAL :  cpu time      1.9021: real time      1.9075
    CORREC:  cpu time      2.9580: real time      2.9658
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5779: real time      7.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4413596E-06  ( 0.3646372E-07)
 number of electron     771.0000061 magnetization      -0.2232005
 augmentation part      164.0082274 magnetization      -0.3004817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.90197439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91117096
  PAW double counting   =     84592.81153294   -92028.51304248
  entropy T*S    EENTRO =        -0.02709839
  eigenvalues    EBANDS =    -21700.52150856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422239 eV

  energy without entropy =    -1001.61712401  energy(sigma->0) =    -1001.63067320


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4604
    SETDIJ:  cpu time      2.0799: real time      2.0853
    TRIAL :  cpu time      1.9423: real time      1.9477
    CORREC:  cpu time      2.9597: real time      2.9674
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.5952: real time      7.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4255853E-06  ( 0.3262243E-07)
 number of electron     771.0000061 magnetization      -0.2232035
 augmentation part      164.0082016 magnetization      -0.3004855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.89412505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91066887
  PAW double counting   =     84592.83155434   -92028.53334757
  entropy T*S    EENTRO =        -0.02709836
  eigenvalues    EBANDS =    -21700.52857257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422282 eV

  energy without entropy =    -1001.61712446  energy(sigma->0) =    -1001.63067364


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4831: real time      0.4843
    SETDIJ:  cpu time      2.0904: real time      2.0960
    TRIAL :  cpu time      1.9236: real time      1.9289
    CORREC:  cpu time      2.9696: real time      2.9773
    CHARGE:  cpu time      0.1555: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6229: real time      7.6437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4109752E-06  ( 0.2956555E-07)
 number of electron     771.0000061 magnetization      -0.2232064
 augmentation part      164.0081773 magnetization      -0.3004891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.88656083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91018309
  PAW double counting   =     84592.85121484   -92028.55329320
  entropy T*S    EENTRO =        -0.02709833
  eigenvalues    EBANDS =    -21700.53536631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422323 eV

  energy without entropy =    -1001.61712490  energy(sigma->0) =    -1001.63067407


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5018: real time      0.5030
    SETDIJ:  cpu time      2.0753: real time      2.0807
    TRIAL :  cpu time      1.9654: real time      1.9710
    CORREC:  cpu time      2.9930: real time      3.0008
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6887: real time      7.7093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3955938E-06  ( 0.2670609E-07)
 number of electron     771.0000061 magnetization      -0.2232093
 augmentation part      164.0081542 magnetization      -0.3004927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.87926057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90971238
  PAW double counting   =     84592.87053503   -92028.57290195
  entropy T*S    EENTRO =        -0.02709830
  eigenvalues    EBANDS =    -21700.54190773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422363 eV

  energy without entropy =    -1001.61712533  energy(sigma->0) =    -1001.63067448


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4939: real time      0.4953
    SETDIJ:  cpu time      2.0802: real time      2.0857
    TRIAL :  cpu time      1.9046: real time      1.9101
    CORREC:  cpu time      2.9509: real time      2.9586
    CHARGE:  cpu time      0.1618: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.5924: real time      7.6131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833120E-06  ( 0.2425091E-07)
 number of electron     771.0000061 magnetization      -0.2232122
 augmentation part      164.0081324 magnetization      -0.3004961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.87219699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90925505
  PAW double counting   =     84592.88957158   -92028.59223022
  entropy T*S    EENTRO =        -0.02709827
  eigenvalues    EBANDS =    -21700.54822268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422401 eV

  energy without entropy =    -1001.61712574  energy(sigma->0) =    -1001.63067487


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4951: real time      0.4962
    SETDIJ:  cpu time      2.2592: real time      2.2652
    TRIAL :  cpu time      1.9974: real time      2.0030
    CORREC:  cpu time      3.0176: real time      3.0255
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.9335: real time      7.9549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3715104E-06  ( 0.2201507E-07)
 number of electron     771.0000061 magnetization      -0.2232150
 augmentation part      164.0081118 magnetization      -0.3004995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.86535513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90881031
  PAW double counting   =     84592.90832590   -92028.61127965
  entropy T*S    EENTRO =        -0.02709824
  eigenvalues    EBANDS =    -21700.55432509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422438 eV

  energy without entropy =    -1001.61712614  energy(sigma->0) =    -1001.63067526


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5238
    SETDIJ:  cpu time      2.0909: real time      2.0965
    TRIAL :  cpu time      1.9651: real time      1.9702
    CORREC:  cpu time      2.9629: real time      2.9707
    CHARGE:  cpu time      0.1607: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.7034: real time      7.7238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3610185E-06  ( 0.2012596E-07)
 number of electron     771.0000061 magnetization      -0.2232178
 augmentation part      164.0080923 magnetization      -0.3005028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.85872549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90837791
  PAW double counting   =     84592.92673419   -92028.62998551
  entropy T*S    EENTRO =        -0.02709821
  eigenvalues    EBANDS =    -21700.56022514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422474 eV

  energy without entropy =    -1001.61712653  energy(sigma->0) =    -1001.63067564


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4759: real time      0.4770
    SETDIJ:  cpu time      2.0819: real time      2.0873
    TRIAL :  cpu time      2.0112: real time      2.0168
    CORREC:  cpu time      3.0155: real time      3.0297
    CHARGE:  cpu time      0.1812: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      7.7671: real time      7.7950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3500900E-06  ( 0.1797146E-07)
 number of electron     771.0000061 magnetization      -0.2232206
 augmentation part      164.0080738 magnetization      -0.3005060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.85229976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90795763
  PAW double counting   =     84592.94473168   -92028.64828224
  entropy T*S    EENTRO =        -0.02709819
  eigenvalues    EBANDS =    -21700.56593173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422509 eV

  energy without entropy =    -1001.61712691  energy(sigma->0) =    -1001.63067600


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5272: real time      0.5297
    SETDIJ:  cpu time      2.1001: real time      2.1051
    TRIAL :  cpu time      1.9656: real time      1.9704
    CORREC:  cpu time      3.0009: real time      3.0087
    CHARGE:  cpu time      0.1814: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.7764: real time      7.7969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3457535E-06  ( 0.1593180E-07)
 number of electron     771.0000061 magnetization      -0.2232233
 augmentation part      164.0080564 magnetization      -0.3005092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.84605977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90754824
  PAW double counting   =     84592.96237514   -92028.66622617
  entropy T*S    EENTRO =        -0.02709816
  eigenvalues    EBANDS =    -21700.57146222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422544 eV

  energy without entropy =    -1001.61712728  energy(sigma->0) =    -1001.63067636


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4961
    SETDIJ:  cpu time      2.1519: real time      2.1576
    TRIAL :  cpu time      1.9286: real time      1.9341
    CORREC:  cpu time      2.9483: real time      2.9561
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.6889: real time      7.7100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3441965E-06  ( 0.1391744E-07)
 number of electron     771.0000061 magnetization      -0.2232261
 augmentation part      164.0080400 magnetization      -0.3005124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.83999701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90714927
  PAW double counting   =     84592.97965891   -92028.68381224
  entropy T*S    EENTRO =        -0.02709813
  eigenvalues    EBANDS =    -21700.57682410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422578 eV

  energy without entropy =    -1001.61712765  energy(sigma->0) =    -1001.63067672


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4675
    SETDIJ:  cpu time      2.0883: real time      2.0937
    TRIAL :  cpu time      1.9402: real time      1.9457
    CORREC:  cpu time      2.9996: real time      3.0075
    CHARGE:  cpu time      0.1742: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      7.6699: real time      7.6907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3472669E-06  ( 0.1201407E-07)
 number of electron     771.0000061 magnetization      -0.2232289
 augmentation part      164.0080244 magnetization      -0.3005155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.83409815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90675999
  PAW double counting   =     84592.99659150   -92028.70104812
  entropy T*S    EENTRO =        -0.02709810
  eigenvalues    EBANDS =    -21700.58203076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422613 eV

  energy without entropy =    -1001.61712803  energy(sigma->0) =    -1001.63067708


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      2.0848: real time      2.0902
    TRIAL :  cpu time      1.9661: real time      1.9717
    CORREC:  cpu time      2.9590: real time      2.9668
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6181: real time      7.6384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3543828E-06  ( 0.1043097E-07)
 number of electron     771.0000061 magnetization      -0.2232317
 augmentation part      164.0080097 magnetization      -0.3005186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.82835577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90637996
  PAW double counting   =     84593.01318665   -92028.71794745
  entropy T*S    EENTRO =        -0.02709807
  eigenvalues    EBANDS =    -21700.58708932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422648 eV

  energy without entropy =    -1001.61712841  energy(sigma->0) =    -1001.63067745


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4549
    SETDIJ:  cpu time      2.0859: real time      2.0913
    TRIAL :  cpu time      1.9179: real time      1.9233
    CORREC:  cpu time      2.9577: real time      2.9654
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.5792: real time      7.5999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3615569E-06  ( 0.9154278E-08)
 number of electron     771.0000061 magnetization      -0.2232345
 augmentation part      164.0079958 magnetization      -0.3005216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.82276179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90600871
  PAW double counting   =     84593.02945262   -92028.73451799
  entropy T*S    EENTRO =        -0.02709805
  eigenvalues    EBANDS =    -21700.59200788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422685 eV

  energy without entropy =    -1001.61712880  energy(sigma->0) =    -1001.63067782


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4838
    SETDIJ:  cpu time      2.0781: real time      2.0835
    TRIAL :  cpu time      1.9564: real time      1.9620
    CORREC:  cpu time      2.9822: real time      2.9901
    CHARGE:  cpu time      0.1523: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6525: real time      7.6736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3675668E-06  ( 0.8196028E-08)
 number of electron     771.0000061 magnetization      -0.2232374
 augmentation part      164.0079826 magnetization      -0.3005245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.81730713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90564559
  PAW double counting   =     84593.04543492   -92028.75080527
  entropy T*S    EENTRO =        -0.02709802
  eigenvalues    EBANDS =    -21700.59679483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422721 eV

  energy without entropy =    -1001.61712920  energy(sigma->0) =    -1001.63067820


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4534
    SETDIJ:  cpu time      2.0821: real time      2.0875
    TRIAL :  cpu time      1.9208: real time      1.9263
    CORREC:  cpu time      3.0448: real time      3.0527
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6529: real time      7.6734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3696186E-06  ( 0.7518978E-08)
 number of electron     771.0000061 magnetization      -0.2232403
 augmentation part      164.0079702 magnetization      -0.3005274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.81198347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90528998
  PAW double counting   =     84593.06117545   -92028.76685189
  entropy T*S    EENTRO =        -0.02709799
  eigenvalues    EBANDS =    -21700.60145719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422758 eV

  energy without entropy =    -1001.61712959  energy(sigma->0) =    -1001.63067859


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4526
    SETDIJ:  cpu time      2.0709: real time      2.0763
    TRIAL :  cpu time      1.9676: real time      1.9731
    CORREC:  cpu time      3.0185: real time      3.0276
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6611: real time      7.6828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651658E-06  ( 0.7065628E-08)
 number of electron     771.0000061 magnetization      -0.2232432
 augmentation part      164.0079585 magnetization      -0.3005303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.80678960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90494184
  PAW double counting   =     84593.07668066   -92028.78266414
  entropy T*S    EENTRO =        -0.02709796
  eigenvalues    EBANDS =    -21700.60599626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422795 eV

  energy without entropy =    -1001.61712999  energy(sigma->0) =    -1001.63067897


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      2.0819: real time      2.0868
    TRIAL :  cpu time      1.9306: real time      1.9354
    CORREC:  cpu time      3.1777: real time      3.1862
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.8073: real time      7.8273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3550667E-06  ( 0.6767900E-08)
 number of electron     771.0000061 magnetization      -0.2232461
 augmentation part      164.0079475 magnetization      -0.3005330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.80172068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90460080
  PAW double counting   =     84593.09196741   -92028.79825881
  entropy T*S    EENTRO =        -0.02709793
  eigenvalues    EBANDS =    -21700.61041661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422830 eV

  energy without entropy =    -1001.61713037  energy(sigma->0) =    -1001.63067934


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4916: real time      0.4927
    SETDIJ:  cpu time      2.0795: real time      2.0849
    TRIAL :  cpu time      1.9261: real time      1.9315
    CORREC:  cpu time      3.0365: real time      3.0445
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.6873: real time      7.7113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3404275E-06  ( 0.6581836E-08)
 number of electron     771.0000061 magnetization      -0.2232491
 augmentation part      164.0079373 magnetization      -0.3005357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.79677492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90426677
  PAW double counting   =     84593.10704104   -92028.81364074
  entropy T*S    EENTRO =        -0.02709790
  eigenvalues    EBANDS =    -21700.61472041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422864 eV

  energy without entropy =    -1001.61713074  energy(sigma->0) =    -1001.63067969


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4571
    SETDIJ:  cpu time      2.0889: real time      2.0943
    TRIAL :  cpu time      1.9853: real time      1.9909
    CORREC:  cpu time      3.0206: real time      3.0287
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.7191: real time      7.7403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3228488E-06  ( 0.6488444E-08)
 number of electron     771.0000061 magnetization      -0.2232520
 augmentation part      164.0079277 magnetization      -0.3005382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.79195106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90393970
  PAW double counting   =     84593.12190369   -92028.82881155
  entropy T*S    EENTRO =        -0.02709787
  eigenvalues    EBANDS =    -21700.61890939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422897 eV

  energy without entropy =    -1001.61713110  energy(sigma->0) =    -1001.63068003


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      2.0797: real time      2.0851
    TRIAL :  cpu time      1.9396: real time      1.9450
    CORREC:  cpu time      3.0242: real time      3.0322
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6533: real time      7.6741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3029418E-06  ( 0.6491452E-08)
 number of electron     771.0000061 magnetization      -0.2232550
 augmentation part      164.0079187 magnetization      -0.3005407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.78725068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90361973
  PAW double counting   =     84593.13655415   -92028.84376958
  entropy T*S    EENTRO =        -0.02709784
  eigenvalues    EBANDS =    -21700.62298256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422927 eV

  energy without entropy =    -1001.61713143  energy(sigma->0) =    -1001.63068035


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4548
    SETDIJ:  cpu time      2.0881: real time      2.0935
    TRIAL :  cpu time      1.9198: real time      1.9253
    CORREC:  cpu time      3.0289: real time      3.0368
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6477: real time      7.6682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2815796E-06  ( 0.6599119E-08)
 number of electron     771.0000061 magnetization      -0.2232580
 augmentation part      164.0079103 magnetization      -0.3005432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.78267215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90330675
  PAW double counting   =     84593.15100000   -92028.85852127
  entropy T*S    EENTRO =        -0.02709781
  eigenvalues    EBANDS =    -21700.62694259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422955 eV

  energy without entropy =    -1001.61713174  energy(sigma->0) =    -1001.63068065


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4677
    SETDIJ:  cpu time      2.0821: real time      2.0875
    TRIAL :  cpu time      1.9657: real time      1.9712
    CORREC:  cpu time      3.0119: real time      3.0198
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.6782: real time      7.6992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591551E-06  ( 0.6736881E-08)
 number of electron     771.0000061 magnetization      -0.2232610
 augmentation part      164.0079025 magnetization      -0.3005456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.77821381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90300071
  PAW double counting   =     84593.16523358   -92028.87305852
  entropy T*S    EENTRO =        -0.02709778
  eigenvalues    EBANDS =    -21700.63079151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422981 eV

  energy without entropy =    -1001.61713203  energy(sigma->0) =    -1001.63068092


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4613
    SETDIJ:  cpu time      2.0762: real time      2.0816
    TRIAL :  cpu time      1.9591: real time      1.9646
    CORREC:  cpu time      3.0052: real time      3.0131
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.6547: real time      7.6756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383458E-06  ( 0.7104419E-08)
 number of electron     771.0000061 magnetization      -0.2232641
 augmentation part      164.0078953 magnetization      -0.3005479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.77387054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90270130
  PAW double counting   =     84593.17927996   -92028.88740510
  entropy T*S    EENTRO =        -0.02709775
  eigenvalues    EBANDS =    -21700.63453543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423005 eV

  energy without entropy =    -1001.61713230  energy(sigma->0) =    -1001.63068117


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4750
    SETDIJ:  cpu time      2.0757: real time      2.0811
    TRIAL :  cpu time      1.9608: real time      1.9663
    CORREC:  cpu time      2.9881: real time      2.9960
    CHARGE:  cpu time      0.1515: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6509: real time      7.6718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2143934E-06  ( 0.7774879E-08)
 number of electron     771.0000061 magnetization      -0.2232671
 augmentation part      164.0078886 magnetization      -0.3005503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.76964585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90240879
  PAW double counting   =     84593.19312368   -92028.90154717
  entropy T*S    EENTRO =        -0.02709772
  eigenvalues    EBANDS =    -21700.63816952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423026 eV

  energy without entropy =    -1001.61713254  energy(sigma->0) =    -1001.63068140


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      2.0807: real time      2.0861
    TRIAL :  cpu time      1.9742: real time      1.9798
    CORREC:  cpu time      3.0518: real time      3.0597
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.7242: real time      7.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1885492E-06  ( 0.9410356E-08)
 number of electron     771.0000061 magnetization      -0.2232701
 augmentation part      164.0078825 magnetization      -0.3005525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.76553434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90212289
  PAW double counting   =     84593.20676106   -92028.91547835
  entropy T*S    EENTRO =        -0.02709769
  eigenvalues    EBANDS =    -21700.64170154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423045 eV

  energy without entropy =    -1001.61713276  energy(sigma->0) =    -1001.63068161


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4537
    SETDIJ:  cpu time      2.0807: real time      2.0861
    TRIAL :  cpu time      1.9500: real time      1.9555
    CORREC:  cpu time      3.0132: real time      3.0210
    CHARGE:  cpu time      0.1773: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      7.6743: real time      7.6952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562585E-06  ( 0.1396729E-07)
 number of electron     771.0000061 magnetization      -0.2232732
 augmentation part      164.0078770 magnetization      -0.3005547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.76154260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90184395
  PAW double counting   =     84593.22020167   -92028.92921173
  entropy T*S    EENTRO =        -0.02709766
  eigenvalues    EBANDS =    -21700.64512175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423061 eV

  energy without entropy =    -1001.61713295  energy(sigma->0) =    -1001.63068178


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      2.0771: real time      2.0828
    TRIAL :  cpu time      1.9687: real time      1.9781
    CORREC:  cpu time      2.9953: real time      3.0032
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.6667: real time      7.6914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1175940E-06  ( 0.4436848E-07)
 number of electron     771.0000061 magnetization      -0.2232762
 augmentation part      164.0078720 magnetization      -0.3005569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.75766212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90157155
  PAW double counting   =     84593.23343218   -92028.94272942
  entropy T*S    EENTRO =        -0.02709763
  eigenvalues    EBANDS =    -21700.64844281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423072 eV

  energy without entropy =    -1001.61713310  energy(sigma->0) =    -1001.63068191


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      2.0793: real time      2.0847
    TRIAL :  cpu time      1.9544: real time      1.9599
    CORREC:  cpu time      3.4770: real time      3.4865
    EDDIAG:  cpu time      0.5171: real time      0.5183
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      8.6349: real time      8.6581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7286144E-07  (-0.3265391E-07)
 number of electron     771.0000061 magnetization      -0.2232798
 augmentation part      164.0078664 magnetization      -0.3005594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.45316196
  Ewald energy   TEWEN  =     -5297.13330602
  -Hartree energ DENC   =    -64355.75390667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90130669
  PAW double counting   =     84593.24639619   -92028.95598117
  entropy T*S    EENTRO =        -0.02709759
  eigenvalues    EBANDS =    -21700.65164575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423080 eV

  energy without entropy =    -1001.61713321  energy(sigma->0) =    -1001.63068200


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


  average scaling for gradient   0.8535


 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 -89.9116       2 -54.7179       3 -51.9019       4 -53.6890       5 -55.0448
       6 -50.7899       7 -50.7699       8 -52.0870       9 -50.8809      10-104.0455
      11-105.1753      12-104.1895      13-104.8972      14-105.4664      15-104.0371
      16-105.1904      17-106.1670      18-105.7913      19-105.4430      20-105.4161
      21-105.2795      22-104.4849      23-105.6455      24 -85.3130      25 -85.5142
      26 -86.2297      27 -85.3383      28 -85.3738      29 -84.7750      30 -85.2847
      31 -83.9313      32 -86.7306      33 -85.5469      34 -84.4083      35 -85.3661
      36 -85.5412      37 -86.3396      38-126.0809      39-123.0262      40-125.5238
      41-126.5579      42-126.8349      43-125.5885      44-125.3884      45-125.1403
      46-123.3072      47-123.4898      48-127.1892      49-125.3615      50-124.9858
      51-125.6182      52-125.3843      53-124.8246      54-124.3816      55-123.2656
      56-123.4486      57-122.7901      58-125.3632      59-126.4879      60-127.1252
      61-125.4503      62-124.9404      63-125.4275      64-124.3688      65-125.4186
      66-124.9402      67-125.1883      68-125.4441      69-122.7496      70-125.5511
      71-127.4240      72-123.0328      73-126.3084      74-123.6872      75-123.0626
      76-125.0161      77-127.2806      78-126.8330      79-126.7440      80-123.1442
      81-127.1114      82-124.3257      83-122.6925      84-126.1385      85-123.6688
      86-125.4609      87-125.4911      88-125.3762      89-125.5677      90-124.1571
      91-125.5287      92-123.7222      93-123.1479      94-126.6776      95-125.2385
      96-125.4804      97-125.3816      98-124.2444      99-124.9877     100-126.0642
     101-125.1262     102-126.4101     103-126.8317     104-127.0894     105-123.2434
     106-123.9194     107-125.5656     108-124.6574     109-123.3936
 
 
 
 E-fermi :  -1.3485     XC(G=0):  -6.7121     alpha+bet : -6.1648

 Fermi energy:        -1.3485321548

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9976      1.00000
      2    -140.6668      1.00000
      3    -139.6444      1.00000
      4    -138.0221      1.00000
      5    -137.8287      1.00000
      6    -136.8128      1.00000
      7    -136.7239      1.00000
      8    -136.6947      1.00000
      9    -116.9328      1.00000
     10    -106.9902      1.00000
     11    -106.6154      1.00000
     12    -106.4693      1.00000
     13    -106.2895      1.00000
     14    -106.2679      1.00000
     15    -106.2382      1.00000
     16    -106.1027      1.00000
     17    -106.0129      1.00000
     18    -105.9968      1.00000
     19    -105.7194      1.00000
     20    -105.3080      1.00000
     21    -105.0146      1.00000
     22    -104.8692      1.00000
     23    -104.8605      1.00000
     24     -95.2364      1.00000
     25     -95.2238      1.00000
     26     -95.1960      1.00000
     27     -94.9099      1.00000
     28     -94.8832      1.00000
     29     -94.8694      1.00000
     30     -93.9067      1.00000
     31     -93.8779      1.00000
     32     -93.7683      1.00000
     33     -92.3121      1.00000
     34     -92.2032      1.00000
     35     -92.1869      1.00000
     36     -92.1265      1.00000
     37     -92.0081      1.00000
     38     -91.9903      1.00000
     39     -91.0418      1.00000
     40     -91.0210      1.00000
     41     -91.0151      1.00000
     42     -90.9461      1.00000
     43     -90.9341      1.00000
     44     -90.9341      1.00000
     45     -90.9303      1.00000
     46     -90.9128      1.00000
     47     -90.8814      1.00000
     48     -72.8745      1.00000
     49     -72.8287      1.00000
     50     -72.7652      1.00000
     51     -66.7564      1.00000
     52     -66.7135      1.00000
     53     -66.6888      1.00000
     54     -66.3663      1.00000
     55     -66.3578      1.00000
     56     -66.3084      1.00000
     57     -66.2248      1.00000
     58     -66.2130      1.00000
     59     -66.1537      1.00000
     60     -66.0420      1.00000
     61     -66.0327      1.00000
     62     -66.0255      1.00000
     63     -66.0200      1.00000
     64     -66.0104      1.00000
     65     -65.9816      1.00000
     66     -65.9647      1.00000
     67     -65.9502      1.00000
     68     -65.9128      1.00000
     69     -65.8650      1.00000
     70     -65.8497      1.00000
     71     -65.7854      1.00000
     72     -65.7775      1.00000
     73     -65.7671      1.00000
     74     -65.7400      1.00000
     75     -65.7388      1.00000
     76     -65.7002      1.00000
     77     -65.6671      1.00000
     78     -65.4710      1.00000
     79     -65.4515      1.00000
     80     -65.4214      1.00000
     81     -65.0820      1.00000
     82     -65.0453      1.00000
     83     -64.9809      1.00000
     84     -64.7847      1.00000
     85     -64.7463      1.00000
     86     -64.6943      1.00000
     87     -64.6304      1.00000
     88     -64.6288      1.00000
     89     -64.5977      1.00000
     90     -64.5870      1.00000
     91     -64.5628      1.00000
     92     -64.5482      1.00000
     93     -26.0886      1.00000
     94     -25.9460      1.00000
     95     -25.6842      1.00000
     96     -25.0362      1.00000
     97     -24.9743      1.00000
     98     -24.8925      1.00000
     99     -24.8746      1.00000
    100     -24.7228      1.00000
    101     -24.6799      1.00000
    102     -24.5735      1.00000
    103     -24.2617      1.00000
    104     -24.1696      1.00000
    105     -24.1272      1.00000
    106     -23.8724      1.00000
    107     -23.6950      1.00000
    108     -23.5459      1.00000
    109     -23.4020      1.00000
    110     -23.3699      1.00000
    111     -23.1434      1.00000
    112     -23.1353      1.00000
    113     -23.1095      1.00000
    114     -23.0479      1.00000
    115     -23.0331      1.00000
    116     -23.0084      1.00000
    117     -22.8620      1.00000
    118     -22.8426      1.00000
    119     -22.7556      1.00000
    120     -22.6960      1.00000
    121     -22.6486      1.00000
    122     -22.3115      1.00000
    123     -22.2608      1.00000
    124     -22.2129      1.00000
    125     -22.1980      1.00000
    126     -22.1435      1.00000
    127     -22.1141      1.00000
    128     -22.0869      1.00000
    129     -22.0569      1.00000
    130     -22.0349      1.00000
    131     -21.9779      1.00000
    132     -21.9751      1.00000
    133     -21.9578      1.00000
    134     -21.9446      1.00000
    135     -21.9055      1.00000
    136     -21.8829      1.00000
    137     -21.7999      1.00000
    138     -21.7740      1.00000
    139     -21.5882      1.00000
    140     -21.4496      1.00000
    141     -21.4086      1.00000
    142     -21.2545      1.00000
    143     -21.1475      1.00000
    144     -20.9910      1.00000
    145     -20.9167      1.00000
    146     -20.8759      1.00000
    147     -20.8469      1.00000
    148     -20.7121      1.00000
    149     -20.5345      1.00000
    150     -20.4958      1.00000
    151     -20.3675      1.00000
    152     -20.0158      1.00000
    153     -19.9205      1.00000
    154     -19.8681      1.00000
    155     -19.6362      1.00000
    156     -19.4595      1.00000
    157     -19.3740      1.00000
    158     -19.3238      1.00000
    159     -19.2727      1.00000
    160     -19.2437      1.00000
    161     -19.1163      1.00000
    162     -19.0999      1.00000
    163     -18.9756      1.00000
    164     -18.9570      1.00000
    165     -14.5832      1.00000
    166     -14.3612      1.00000
    167     -13.6785      1.00000
    168     -13.2996      1.00000
    169     -13.0092      1.00000
    170     -12.7982      1.00000
    171     -12.4951      1.00000
    172     -12.3917      1.00000
    173     -12.2587      1.00000
    174     -12.0897      1.00000
    175     -11.6246      1.00000
    176     -11.4902      1.00000
    177     -11.4034      1.00000
    178     -11.1529      1.00000
    179     -11.0209      1.00000
    180     -10.8910      1.00000
    181     -10.8057      1.00000
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    187     -10.1383      1.00000
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    189     -10.0129      1.00000
    190      -9.9989      1.00000
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    193      -9.5152      1.00000
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    386      -1.3374      0.38836
    387       2.8823      0.00000
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    389       3.4109      0.00000
    390       3.9460      0.00000
    391       4.3140      0.00000
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    411       6.0094      0.00000
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    417       6.2035      0.00000
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    478       8.3757      0.00000
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    480       8.4370      0.00000
    481       8.4756      0.00000
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    520       9.7482      0.00000
 Fermi energy:        -1.3485321548

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9976      1.00000
      2    -140.6667      1.00000
      3    -139.6455      1.00000
      4    -138.0222      1.00000
      5    -137.8286      1.00000
      6    -136.8148      1.00000
      7    -136.7240      1.00000
      8    -136.6947      1.00000
      9    -117.6710      1.00000
     10    -106.9902      1.00000
     11    -106.6154      1.00000
     12    -106.4693      1.00000
     13    -106.2895      1.00000
     14    -106.2679      1.00000
     15    -106.2382      1.00000
     16    -106.1026      1.00000
     17    -106.0129      1.00000
     18    -105.9968      1.00000
     19    -105.7194      1.00000
     20    -105.3081      1.00000
     21    -105.0149      1.00000
     22    -104.8696      1.00000
     23    -104.8605      1.00000
     24     -95.2364      1.00000
     25     -95.2238      1.00000
     26     -95.1960      1.00000
     27     -94.9099      1.00000
     28     -94.8832      1.00000
     29     -94.8694      1.00000
     30     -93.9079      1.00000
     31     -93.8790      1.00000
     32     -93.7708      1.00000
     33     -92.3121      1.00000
     34     -92.2032      1.00000
     35     -92.1869      1.00000
     36     -92.1265      1.00000
     37     -92.0081      1.00000
     38     -91.9903      1.00000
     39     -91.0447      1.00000
     40     -91.0239      1.00000
     41     -91.0181      1.00000
     42     -90.9462      1.00000
     43     -90.9342      1.00000
     44     -90.9342      1.00000
     45     -90.9304      1.00000
     46     -90.9129      1.00000
     47     -90.8815      1.00000
     48     -73.9488      1.00000
     49     -73.6520      1.00000
     50     -73.0162      1.00000
     51     -66.7564      1.00000
     52     -66.7135      1.00000
     53     -66.6887      1.00000
     54     -66.3663      1.00000
     55     -66.3578      1.00000
     56     -66.3084      1.00000
     57     -66.2248      1.00000
     58     -66.2130      1.00000
     59     -66.1537      1.00000
     60     -66.0420      1.00000
     61     -66.0327      1.00000
     62     -66.0256      1.00000
     63     -66.0200      1.00000
     64     -66.0104      1.00000
     65     -65.9816      1.00000
     66     -65.9647      1.00000
     67     -65.9502      1.00000
     68     -65.9128      1.00000
     69     -65.8649      1.00000
     70     -65.8497      1.00000
     71     -65.7854      1.00000
     72     -65.7774      1.00000
     73     -65.7670      1.00000
     74     -65.7400      1.00000
     75     -65.7388      1.00000
     76     -65.7002      1.00000
     77     -65.6672      1.00000
     78     -65.4710      1.00000
     79     -65.4515      1.00000
     80     -65.4214      1.00000
     81     -65.0821      1.00000
     82     -65.0455      1.00000
     83     -64.9811      1.00000
     84     -64.7850      1.00000
     85     -64.7468      1.00000
     86     -64.6946      1.00000
     87     -64.6311      1.00000
     88     -64.6288      1.00000
     89     -64.5982      1.00000
     90     -64.5870      1.00000
     91     -64.5635      1.00000
     92     -64.5482      1.00000
     93     -26.0897      1.00000
     94     -25.9460      1.00000
     95     -25.6904      1.00000
     96     -25.0374      1.00000
     97     -24.9757      1.00000
     98     -24.9150      1.00000
     99     -24.8766      1.00000
    100     -24.7235      1.00000
    101     -24.6799      1.00000
    102     -24.5735      1.00000
    103     -24.2671      1.00000
    104     -24.1710      1.00000
    105     -24.1559      1.00000
    106     -23.8776      1.00000
    107     -23.6950      1.00000
    108     -23.5504      1.00000
    109     -23.3966      1.00000
    110     -23.3759      1.00000
    111     -23.1436      1.00000
    112     -23.1380      1.00000
    113     -23.1122      1.00000
    114     -23.0479      1.00000
    115     -23.0336      1.00000
    116     -23.0095      1.00000
    117     -22.8670      1.00000
    118     -22.8451      1.00000
    119     -22.7933      1.00000
    120     -22.6963      1.00000
    121     -22.6487      1.00000
    122     -22.3136      1.00000
    123     -22.2617      1.00000
    124     -22.2131      1.00000
    125     -22.1983      1.00000
    126     -22.1450      1.00000
    127     -22.1143      1.00000
    128     -22.0878      1.00000
    129     -22.0579      1.00000
    130     -22.0355      1.00000
    131     -21.9779      1.00000
    132     -21.9755      1.00000
    133     -21.9577      1.00000
    134     -21.9445      1.00000
    135     -21.9105      1.00000
    136     -21.8954      1.00000
    137     -21.7999      1.00000
    138     -21.7740      1.00000
    139     -21.6092      1.00000
    140     -21.5544      1.00000
    141     -21.4092      1.00000
    142     -21.2543      1.00000
    143     -21.1425      1.00000
    144     -20.9858      1.00000
    145     -20.9095      1.00000
    146     -20.8736      1.00000
    147     -20.8307      1.00000
    148     -20.7117      1.00000
    149     -20.5057      1.00000
    150     -20.4172      1.00000
    151     -20.3322      1.00000
    152     -20.0157      1.00000
    153     -19.9205      1.00000
    154     -19.8678      1.00000
    155     -19.6360      1.00000
    156     -19.4551      1.00000
    157     -19.2766      1.00000
    158     -19.2682      1.00000
    159     -19.2176      1.00000
    160     -19.1278      1.00000
    161     -19.0788      1.00000
    162     -19.0517      1.00000
    163     -18.9417      1.00000
    164     -18.8899      1.00000
    165     -14.5845      1.00000
    166     -14.3612      1.00000
    167     -13.6803      1.00000
    168     -13.3101      1.00000
    169     -13.0110      1.00000
    170     -12.7983      1.00000
    171     -12.4967      1.00000
    172     -12.3960      1.00000
    173     -12.2588      1.00000
    174     -12.0898      1.00000
    175     -11.6271      1.00000
    176     -11.4947      1.00000
    177     -11.4070      1.00000
    178     -11.1554      1.00000
    179     -11.0266      1.00000
    180     -10.8944      1.00000
    181     -10.8068      1.00000
    182     -10.6759      1.00000
    183     -10.5931      1.00000
    184     -10.4961      1.00000
    185     -10.4005      1.00000
    186     -10.2049      1.00000
    187     -10.1389      1.00000
    188     -10.0749      1.00000
    189     -10.0148      1.00000
    190     -10.0014      1.00000
    191      -9.8593      1.00000
    192      -9.7315      1.00000
    193      -9.5186      1.00000
    194      -9.5002      1.00000
    195      -9.4373      1.00000
    196      -9.3626      1.00000
    197      -9.3377      1.00000
    198      -9.2043      1.00000
    199      -9.1128      1.00000
    200      -9.0683      1.00000
    201      -9.0140      1.00000
    202      -8.9867      1.00000
    203      -8.9090      1.00000
    204      -8.8726      1.00000
    205      -8.8205      1.00000
    206      -8.7391      1.00000
    207      -8.6693      1.00000
    208      -8.6497      1.00000
    209      -8.5961      1.00000
    210      -8.5733      1.00000
    211      -8.5100      1.00000
    212      -8.4524      1.00000
    213      -8.3964      1.00000
    214      -8.2881      1.00000
    215      -8.1431      1.00000
    216      -8.0845      1.00000
    217      -8.0672      1.00000
    218      -8.0317      1.00000
    219      -7.9673      1.00000
    220      -7.9381      1.00000
    221      -7.8625      1.00000
    222      -7.8095      1.00000
    223      -7.7420      1.00000
    224      -7.7036      1.00000
    225      -7.6737      1.00000
    226      -7.6632      1.00000
    227      -7.5927      1.00000
    228      -7.5375      1.00000
    229      -7.4085      1.00000
    230      -7.3854      1.00000
    231      -7.3695      1.00000
    232      -7.2916      1.00000
    233      -7.2426      1.00000
    234      -7.1959      1.00000
    235      -7.0905      1.00000
    236      -6.9665      1.00000
    237      -6.9356      1.00000
    238      -6.8601      1.00000
    239      -6.7908      1.00000
    240      -6.7190      1.00000
    241      -6.6704      1.00000
    242      -6.5805      1.00000
    243      -6.5593      1.00000
    244      -6.5091      1.00000
    245      -6.4847      1.00000
    246      -6.4389      1.00000
    247      -6.3824      1.00000
    248      -6.3090      1.00000
    249      -6.2629      1.00000
    250      -6.2498      1.00000
    251      -6.2278      1.00000
    252      -6.2038      1.00000
    253      -6.1633      1.00000
    254      -6.1555      1.00000
    255      -6.1184      1.00000
    256      -6.0949      1.00000
    257      -6.0943      1.00000
    258      -6.0540      1.00000
    259      -6.0340      1.00000
    260      -6.0095      1.00000
    261      -5.9927      1.00000
    262      -5.8888      1.00000
    263      -5.8755      1.00000
    264      -5.8542      1.00000
    265      -5.8447      1.00000
    266      -5.8340      1.00000
    267      -5.8054      1.00000
    268      -5.7840      1.00000
    269      -5.7397      1.00000
    270      -5.7371      1.00000
    271      -5.6907      1.00000
    272      -5.6452      1.00000
    273      -5.6328      1.00000
    274      -5.6110      1.00000
    275      -5.5755      1.00000
    276      -5.5710      1.00000
    277      -5.5493      1.00000
    278      -5.5312      1.00000
    279      -5.4944      1.00000
    280      -5.4739      1.00000
    281      -5.4462      1.00000
    282      -5.4409      1.00000
    283      -5.4291      1.00000
    284      -5.3903      1.00000
    285      -5.3795      1.00000
    286      -5.3522      1.00000
    287      -5.3426      1.00000
    288      -5.3009      1.00000
    289      -5.2694      1.00000
    290      -5.2500      1.00000
    291      -5.2216      1.00000
    292      -5.1809      1.00000
    293      -5.1579      1.00000
    294      -5.0759      1.00000
    295      -5.0707      1.00000
    296      -5.0224      1.00000
    297      -4.9994      1.00000
    298      -4.9658      1.00000
    299      -4.9498      1.00000
    300      -4.8954      1.00000
    301      -4.8454      1.00000
    302      -4.8325      1.00000
    303      -4.7861      1.00000
    304      -4.7470      1.00000
    305      -4.7022      1.00000
    306      -4.6658      1.00000
    307      -4.5719      1.00000
    308      -4.5694      1.00000
    309      -4.5371      1.00000
    310      -4.5163      1.00000
    311      -4.4434      1.00000
    312      -4.4261      1.00000
    313      -4.3937      1.00000
    314      -4.3921      1.00000
    315      -4.3537      1.00000
    316      -4.2800      1.00000
    317      -4.2675      1.00000
    318      -4.2354      1.00000
    319      -4.2152      1.00000
    320      -4.1831      1.00000
    321      -4.1749      1.00000
    322      -4.1318      1.00000
    323      -4.0940      1.00000
    324      -4.0811      1.00000
    325      -4.0392      1.00000
    326      -4.0156      1.00000
    327      -4.0063      1.00000
    328      -3.9900      1.00000
    329      -3.9305      1.00000
    330      -3.8820      1.00000
    331      -3.8542      1.00000
    332      -3.8430      1.00000
    333      -3.8277      1.00000
    334      -3.7866      1.00000
    335      -3.7660      1.00000
    336      -3.7603      1.00000
    337      -3.7328      1.00000
    338      -3.7010      1.00000
    339      -3.6602      1.00000
    340      -3.6451      1.00000
    341      -3.6107      1.00000
    342      -3.5660      1.00000
    343      -3.5623      1.00000
    344      -3.5188      1.00000
    345      -3.4741      1.00000
    346      -3.4506      1.00000
    347      -3.4437      1.00000
    348      -3.4192      1.00000
    349      -3.3649      1.00000
    350      -3.3378      1.00000
    351      -3.2662      1.00000
    352      -3.2446      1.00000
    353      -3.2160      1.00000
    354      -3.1962      1.00000
    355      -3.1845      1.00000
    356      -3.1490      1.00000
    357      -3.1169      1.00000
    358      -3.0797      1.00000
    359      -3.0004      1.00000
    360      -2.9623      1.00000
    361      -2.9579      1.00000
    362      -2.9369      1.00000
    363      -2.8627      1.00000
    364      -2.8232      1.00000
    365      -2.8120      1.00000
    366      -2.7795      1.00000
    367      -2.7622      1.00000
    368      -2.7360      1.00000
    369      -2.6749      1.00000
    370      -2.6545      1.00000
    371      -2.6114      1.00000
    372      -2.5768      1.00000
    373      -2.5173      1.00000
    374      -2.4846      1.00000
    375      -2.2792      1.00000
    376      -2.2375      1.00000
    377      -2.1049      1.00000
    378      -2.0211      1.00000
    379      -1.9519      1.00000
    380      -1.9050      1.00000
    381      -1.8486      1.00000
    382      -1.7617      1.00000
    383      -1.7482      1.00000
    384      -1.7270      1.00000
    385      -1.6017      1.00000
    386      -1.3575      0.61164
    387       2.8600      0.00000
    388       3.1914      0.00000
    389       3.3895      0.00000
    390       3.8948      0.00000
    391       4.3131      0.00000
    392       4.3840      0.00000
    393       4.5501      0.00000
    394       4.8514      0.00000
    395       4.8798      0.00000
    396       5.0365      0.00000
    397       5.0526      0.00000
    398       5.2021      0.00000
    399       5.2425      0.00000
    400       5.3954      0.00000
    401       5.4234      0.00000
    402       5.5123      0.00000
    403       5.6307      0.00000
    404       5.6864      0.00000
    405       5.7304      0.00000
    406       5.7632      0.00000
    407       5.7939      0.00000
    408       5.8764      0.00000
    409       5.9360      0.00000
    410       5.9619      0.00000
    411       6.0086      0.00000
    412       6.0545      0.00000
    413       6.0997      0.00000
    414       6.1618      0.00000
    415       6.1685      0.00000
    416       6.1937      0.00000
    417       6.2030      0.00000
    418       6.2669      0.00000
    419       6.3432      0.00000
    420       6.3865      0.00000
    421       6.4767      0.00000
    422       6.4793      0.00000
    423       6.5482      0.00000
    424       6.5976      0.00000
    425       6.7090      0.00000
    426       6.7143      0.00000
    427       6.7951      0.00000
    428       6.8333      0.00000
    429       6.8583      0.00000
    430       6.8902      0.00000
    431       6.9666      0.00000
    432       6.9837      0.00000
    433       7.0083      0.00000
    434       7.0913      0.00000
    435       7.1064      0.00000
    436       7.1271      0.00000
    437       7.1549      0.00000
    438       7.1843      0.00000
    439       7.2217      0.00000
    440       7.2745      0.00000
    441       7.2786      0.00000
    442       7.3436      0.00000
    443       7.3624      0.00000
    444       7.3936      0.00000
    445       7.4179      0.00000
    446       7.4412      0.00000
    447       7.4742      0.00000
    448       7.5103      0.00000
    449       7.5230      0.00000
    450       7.5569      0.00000
    451       7.5731      0.00000
    452       7.5810      0.00000
    453       7.6339      0.00000
    454       7.6527      0.00000
    455       7.6812      0.00000
    456       7.7261      0.00000
    457       7.7633      0.00000
    458       7.8048      0.00000
    459       7.8311      0.00000
    460       7.8614      0.00000
    461       7.8916      0.00000
    462       7.9111      0.00000
    463       7.9395      0.00000
    464       7.9751      0.00000
    465       7.9848      0.00000
    466       8.0078      0.00000
    467       8.0202      0.00000
    468       8.0592      0.00000
    469       8.1013      0.00000
    470       8.1230      0.00000
    471       8.1647      0.00000
    472       8.1918      0.00000
    473       8.2412      0.00000
    474       8.2505      0.00000
    475       8.2847      0.00000
    476       8.3026      0.00000
    477       8.3323      0.00000
    478       8.3754      0.00000
    479       8.3925      0.00000
    480       8.4357      0.00000
    481       8.4739      0.00000
    482       8.4946      0.00000
    483       8.5311      0.00000
    484       8.5440      0.00000
    485       8.5765      0.00000
    486       8.5907      0.00000
    487       8.6352      0.00000
    488       8.6583      0.00000
    489       8.7134      0.00000
    490       8.7372      0.00000
    491       8.7723      0.00000
    492       8.8118      0.00000
    493       8.8574      0.00000
    494       8.8742      0.00000
    495       8.8780      0.00000
    496       8.9269      0.00000
    497       8.9476      0.00000
    498       8.9888      0.00000
    499       9.0381      0.00000
    500       9.0511      0.00000
    501       9.0942      0.00000
    502       9.1287      0.00000
    503       9.1396      0.00000
    504       9.1948      0.00000
    505       9.2289      0.00000
    506       9.2708      0.00000
    507       9.2876      0.00000
    508       9.3336      0.00000
    509       9.3462      0.00000
    510       9.3656      0.00000
    511       9.4703      0.00000
    512       9.4853      0.00000
    513       9.5338      0.00000
    514       9.5710      0.00000
    515       9.6015      0.00000
    516       9.6255      0.00000
    517       9.6482      0.00000
    518       9.7187      0.00000
    519       9.7436      0.00000
    520       9.7452      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.735  16.651 -16.656  -0.005   0.114  -0.031  -0.005   0.101
 16.651   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.656  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.220   0.000   0.001 -65.559   0.002
  0.114  -0.018   0.023   0.000 -75.180   0.002   0.002 -65.505
 -0.031   0.005  -0.016   0.001   0.002 -75.235  -0.004   0.007
 -0.005  -0.001   0.002 -65.559   0.002  -0.004 -57.190   0.003
  0.101  -0.016   0.011   0.002 -65.505   0.007   0.003 -57.131
 -0.027   0.005  -0.008  -0.004   0.007 -65.568  -0.007   0.009
  0.002   0.004  -0.001   7.405  -0.023   0.042   4.034  -0.023
  0.071  -0.006  -0.011  -0.023   7.264  -0.030  -0.023   3.870
 -0.021   0.005   0.014   0.042  -0.030   7.373   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.217  -0.007  -0.088  -0.007  -0.005  -0.079
  0.032  -0.009  -0.075  -0.002   0.020  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.132  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.044
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.001   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.189   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.037
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.750  16.795 -16.765  -0.017   0.112  -0.017  -0.015   0.098
 16.795   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.765  -6.527  15.645  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.576  -0.161   0.233 -65.862  -0.134
  0.112  -0.018   0.014  -0.161 -75.949  -0.004  -0.134 -66.161
 -0.017  -0.001  -0.004   0.233  -0.004 -75.684   0.196  -0.002
 -0.015   0.004  -0.008 -65.862  -0.134   0.196 -57.449  -0.111
  0.098  -0.016   0.004  -0.134 -66.161  -0.002  -0.111 -57.688
 -0.016  -0.001   0.001   0.196  -0.002 -65.955   0.166  -0.000
 -0.015   0.001   0.005   7.140  -0.100   0.122   3.809  -0.093
  0.064  -0.004   0.011  -0.100   6.819  -0.018  -0.093   3.493
 -0.002   0.009   0.013   0.122  -0.018   7.087   0.110  -0.021
  0.250  -0.052   0.038  -0.015   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.021   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.095   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.028   0.015   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.078   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.300  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.027   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.025  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.947   0.002   0.036  -0.316   0.022  -0.041   0.340  -0.023   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.036  -0.000   2.599   0.338  -0.268  -0.645  -0.361   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.050
  0.001  -0.316  -0.000   0.338   4.514   0.215  -0.362  -2.700  -0.230   0.009   0.068   0.005   0.060  -0.102   0.037   0.057
 -0.001   0.022   0.001  -0.268   0.215   2.663   0.284  -0.230  -0.711  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.645  -0.362   0.284   0.698   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.340   0.000  -0.361  -2.700  -0.230   0.387   2.900   0.245  -0.009  -0.072  -0.006  -0.066   0.110  -0.043  -0.062
  0.001  -0.023  -0.001   0.284  -0.230  -0.711  -0.300   0.245   0.765   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.102   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.037   0.073   0.050  -0.043  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.914
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.028   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.114  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.024  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.015  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.136   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.136  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.048
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0056: real time      0.0056
    FORNL :  cpu time      0.2779: real time      0.2789
    STRESS:  cpu time      3.1063: real time      3.1145
    FORCOR:  cpu time      0.4438: real time      0.4448
    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  1003.45316  1003.45316  1003.45316
  Ewald     151.83821 -2874.88870 -2574.42693  -979.68215  1356.46075 -1261.40307
  Hartree 23204.32901 20557.34155 20594.07887 -1003.14232  1162.75082 -1386.41019
  E(xc)   -4576.42467 -4576.51494 -4575.76023    -0.41665     0.23090    -0.35785
  Local  -38762.04094-33091.24964-33399.28158  1984.59893 -2512.06802  2659.66955
  n-local   455.10435   445.01117   440.38861     9.17120    -3.82048     2.76940
  augment  3756.29692  3757.30316  3749.66149     1.42248    -1.92580    -2.51640
  Kinetic 14767.53669 14779.58597 14761.98309   -11.90856    -1.62686   -11.68138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09273     0.04173     0.09650     0.04294     0.00131     0.07007
  in kB       0.06513     0.02931     0.06777     0.03016     0.00092     0.04921
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.16
      direct lattice vectors                 reciprocal lattice vectors
    13.654577232  0.160701126  0.162684853     0.072753332  0.041852137 -0.000870866
    -6.684719690 11.619115146 -0.058366677    -0.001004939  0.085486425 -0.000096813
     0.160583134  0.018063667 14.283445531    -0.000832749 -0.000127361  0.070020642

  length of vectors
    13.656491884 13.404951353 14.284359610     0.083936923  0.085492386  0.070025710


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.165E+03   0.980E+03 0.382E+03 0.175E+03   0.286E+00 -.608E+00 -.104E+02
   -.235E+02 0.296E+03 0.162E+03   0.185E+02 -.295E+03 -.160E+03   0.494E+01 -.903E+00 -.197E+01
   -.433E+02 -.293E+03 -.143E+03   0.437E+02 0.303E+03 0.145E+03   -.472E+00 -.104E+02 -.157E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.690E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.348E+01 0.885E+00 0.194E+01
   -.228E+02 -.348E+03 -.243E+03   0.213E+02 0.348E+03 0.244E+03   0.146E+01 0.164E+00 -.118E+01
   -.322E+03 -.116E+03 0.229E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.183E+01 0.153E+01
   -.548E+00 0.330E+03 0.294E+03   -.954E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.838E+01
   -.136E+02 0.318E+03 0.216E+03   0.140E+02 -.318E+03 -.216E+03   -.406E+00 -.827E+00 -.465E-01
   -.162E+03 -.203E+03 0.176E+03   0.163E+03 0.198E+03 -.179E+03   -.180E+01 0.491E+01 0.284E+01
   0.434E+02 0.316E+03 0.909E+02   -.344E+02 -.318E+03 -.917E+02   -.899E+01 0.175E+01 0.789E+00
   -.240E+03 -.545E+02 -.190E+03   0.247E+03 0.495E+02 0.191E+03   -.744E+01 0.506E+01 -.641E+00
   0.920E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.532E+01 0.340E+01 -.288E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.742E+02 -.292E+03   -.264E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.220E+01 -.466E+00 0.760E+01
   0.168E+02 0.249E+03 0.267E+03   -.118E+02 -.255E+03 -.269E+03   -.490E+01 0.524E+01 0.280E+01
   -.215E+03 0.150E+03 -.194E+03   0.215E+03 -.151E+03 0.199E+03   0.221E+00 0.160E+01 -.482E+01
   -.221E+03 0.724E+02 -.271E+03   0.222E+03 -.764E+02 0.264E+03   -.846E-01 0.400E+01 0.742E+01
   0.307E+03 -.127E+03 0.244E+03   -.306E+03 0.133E+03 -.233E+03   -.653E+00 -.507E+01 -.114E+02
   0.279E+03 -.683E+02 0.256E+03   -.269E+03 0.659E+02 -.261E+03   -.951E+01 0.237E+01 0.455E+01
   0.132E+02 -.347E+03 -.267E+03   -.246E+02 0.347E+03 0.270E+03   0.114E+02 0.775E+00 -.317E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.299E+00 -.707E+01 -.429E+01
   0.931E+01 -.272E+03 -.332E+03   -.676E+01 0.269E+03 0.320E+03   -.255E+01 0.294E+01 0.119E+02
   0.105E+03 0.701E+02 -.101E+03   -.106E+03 -.686E+02 0.106E+03   0.165E+01 -.153E+01 -.569E+01
   0.111E+03 0.741E+02 -.961E+02   -.108E+03 -.784E+02 0.934E+02   -.319E+01 0.458E+01 0.283E+01
   -.888E+02 -.566E+02 -.861E+02   0.925E+02 0.582E+02 0.822E+02   -.382E+01 -.167E+01 0.418E+01
   0.103E+03 -.113E+03 0.838E+02   -.106E+03 0.116E+03 -.801E+02   0.337E+01 -.292E+01 -.386E+01
   0.920E+02 -.563E+02 0.115E+03   -.927E+02 0.563E+02 -.121E+03   0.736E+00 -.203E-01 0.680E+01
   -.182E+02 0.131E+03 -.151E+03   0.196E+02 -.129E+03 0.152E+03   -.150E+01 -.227E+01 -.914E+00
   -.777E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.115E+01 0.542E+01
   -.879E+02 0.764E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.883E+00 0.879E+00 0.500E+00
   0.494E+02 0.156E+03 0.535E+02   -.485E+02 -.154E+03 -.491E+02   -.100E+01 -.194E+01 -.467E+01
   -.357E+02 -.124E+03 0.548E+02   0.326E+02 0.127E+03 -.533E+02   0.328E+01 -.403E+01 -.164E+01
   -.122E+03 -.597E+02 0.858E+02   0.123E+03 0.572E+02 -.855E+02   -.670E+00 0.263E+01 -.338E+00
   0.130E+03 -.326E+02 -.913E+02   -.124E+03 0.272E+02 0.895E+02   -.599E+01 0.558E+01 0.195E+01
   0.790E+02 -.100E+03 0.835E+02   -.768E+02 0.988E+02 -.896E+02   -.221E+01 0.145E+01 0.643E+01
   0.937E+02 0.895E+02 -.265E+02   -.917E+02 -.845E+02 0.285E+02   -.206E+01 -.519E+01 -.204E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.135E+01 0.430E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.722E+02   -.168E+02 0.161E+02 0.590E+01
   0.614E+02 -.115E+03 -.297E+03   -.411E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.203E+02
   -.317E+02 -.228E+03 0.318E+03   0.462E+02 0.233E+03 -.345E+03   -.145E+02 -.507E+01 0.265E+02
   0.180E+03 0.698E+02 -.928E+00   -.173E+03 -.408E+02 0.121E+02   -.709E+01 -.291E+02 -.113E+02
   0.633E+02 -.131E+03 -.296E+03   -.410E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.194E+02
   -.651E+02 -.138E+03 0.204E+03   0.888E+02 0.119E+03 -.216E+03   -.238E+02 0.193E+02 0.124E+02
   0.538E+02 -.223E+03 -.211E+03   -.258E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.736E+01
   0.229E+03 -.237E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.631E+01
   -.211E+03 0.377E+02 -.370E+03   0.218E+03 -.518E+02 0.399E+03   -.649E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.832E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.132E+03 0.377E+03   0.289E+02 -.728E+01 -.186E+02
   0.109E+02 0.950E+02 0.242E+03   -.349E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.397E+03   -.134E+03 -.147E+03 0.423E+03   0.223E+02 -.979E+01 -.268E+02
   -.852E+02 0.307E+02 0.145E+03   0.643E+02 -.360E+02 -.147E+03   0.209E+02 0.532E+01 0.270E+01
   0.767E+02 0.114E+03 -.307E+03   -.923E+02 -.999E+02 0.331E+03   0.157E+02 -.146E+02 -.241E+02
   0.613E+02 0.174E+03 0.470E+03   -.638E+02 -.183E+03 -.496E+03   0.256E+01 0.849E+01 0.256E+02
   -.156E+03 -.768E+02 -.221E+03   0.154E+03 0.747E+02 0.242E+03   0.195E+01 0.221E+01 -.207E+02
   -.552E+02 -.179E+03 -.126E+03   0.509E+02 0.181E+03 0.136E+03   0.424E+01 -.230E+01 -.100E+02
   0.305E+03 0.997E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.469E+01
   -.280E+02 0.481E+03 -.465E+02   0.415E+02 -.509E+03 0.594E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.417E+01
   0.337E+03 0.339E+02 0.107E+03   -.359E+03 -.596E+02 -.104E+03   0.226E+02 0.258E+02 -.295E+01
   0.450E+02 0.420E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.332E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.978E+01 -.307E+02
   -.133E+03 0.382E+03 0.280E+02   0.160E+03 -.400E+03 -.196E+02   -.277E+02 0.188E+02 -.845E+01
   0.884E+02 -.392E+03 0.172E+02   -.113E+03 0.406E+03 -.363E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.740E+02 -.351E+02   0.382E+03 -.602E+02 0.240E+02   -.244E+02 -.139E+02 0.112E+02
   0.226E+03 -.312E+03 -.648E+02   -.263E+03 0.323E+03 0.642E+02   0.369E+02 -.117E+02 0.595E+00
   0.928E+02 -.373E+03 0.271E+02   -.119E+03 0.387E+03 -.446E+02   0.263E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.171E+02 -.150E+02
   -.300E+03 -.709E+02 -.894E+02   0.324E+03 0.932E+02 0.824E+02   -.234E+02 -.224E+02 0.701E+01
   0.355E+03 0.301E+03 -.127E+02   -.365E+03 -.326E+03 -.168E+01   0.102E+02 0.252E+02 0.144E+02
   0.430E+02 0.243E+03 0.804E+02   -.404E+02 -.251E+03 -.867E+02   -.261E+01 0.808E+01 0.640E+01
   0.452E+02 0.170E+03 0.173E+03   -.654E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.419E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.100E+02 -.832E+01 -.718E+01
   -.679E+02 -.344E+03 -.396E+03   0.710E+02 0.359E+03 0.415E+03   -.301E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.166E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.956E+02 -.232E+03 -.374E+03   0.114E+02 0.973E+01 0.296E+02
   0.549E+02 -.304E+03 0.187E+03   -.370E+02 0.295E+03 -.188E+03   -.180E+02 0.895E+01 0.965E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.127E+02 0.370E+01 -.290E+02
   0.442E+02 0.400E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.313E+01 0.186E+02 0.144E+02
   0.188E+03 0.835E+02 -.243E+03   -.207E+03 -.925E+02 0.274E+03   0.190E+02 0.901E+01 -.307E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.118E+03 -.370E+03   -.163E+02 0.190E+02 0.256E+02
   -.366E+03 -.853E+02 0.437E+03   0.385E+03 0.851E+02 -.460E+03   -.187E+02 0.273E+00 0.236E+02
   -.519E+02 -.152E+03 -.365E+03   0.749E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.298E+02
   0.870E+02 0.263E+03 0.466E+03   -.933E+02 -.275E+03 -.490E+03   0.631E+01 0.116E+02 0.244E+02
   0.204E+03 -.686E+02 0.278E+03   -.196E+03 0.923E+02 -.293E+03   -.808E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.213E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.765E+02 -.374E+03   0.776E+00 -.273E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.765E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.382E+02 -.334E+03   0.136E+03 0.189E+02 0.358E+03   0.105E+02 0.194E+02 -.242E+02
   -.226E+03 0.825E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.639E+00 0.274E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.209E+02 -.173E+02 0.897E+01
   0.163E+03 -.490E+03 0.479E+02   -.168E+03 0.514E+03 -.514E+02   0.467E+01 -.245E+02 0.356E+01
   0.663E+02 0.197E+03 -.202E+03   -.628E+02 -.199E+03 0.197E+03   -.356E+01 0.176E+01 0.497E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.208E+03   -.311E+02 -.223E+02 0.551E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.760E+01 -.685E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.618E+02   0.164E+02 0.173E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.347E+02 0.307E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.442E+02 -.412E+02   0.383E+03 0.586E+02 0.149E+02   -.205E+02 -.145E+02 0.264E+02
   0.505E+02 -.104E+03 -.278E+02   -.514E+02 0.101E+03 -.107E+01   0.839E+00 0.269E+01 0.290E+02
   0.347E+03 0.575E+02 0.785E+01   -.364E+03 -.705E+02 0.199E+02   0.175E+02 0.130E+02 -.278E+02
   -.764E+02 0.356E+03 0.168E+02   0.796E+02 -.376E+03 0.942E+01   -.325E+01 0.206E+02 -.263E+02
   0.213E+03 0.277E+02 0.210E+03   -.216E+03 -.262E+02 -.206E+03   0.325E+01 -.147E+01 -.324E+01
   0.329E+03 0.237E+02 0.279E+02   -.360E+03 -.328E+02 -.325E+02   0.316E+02 0.912E+01 0.454E+01
   -.272E+03 0.295E+03 -.856E+02   0.284E+03 -.307E+03 0.940E+02   -.122E+02 0.113E+02 -.843E+01
   -.149E+03 0.481E+03 -.378E+02   0.155E+03 -.507E+03 0.434E+02   -.612E+01 0.266E+02 -.567E+01
   -.107E+03 -.257E+03 0.179E+02   0.119E+03 0.259E+03 0.776E+01   -.120E+02 -.155E+01 -.257E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.888E+02   -.211E+02 -.131E+02 -.203E+02
   -.973E+01 -.452E+02 -.105E+03   0.214E+01 0.362E+02 0.108E+03   0.761E+01 0.904E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.154E+01 0.329E+02   0.550E-12 -.139E-11 -.824E-12   -.994E+01 0.187E+01 -.329E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15838      8.30524      8.62196         0.009958     -0.011941     -0.013606
     -1.41517      5.16248      7.84350        -0.017205      0.011282      0.014854
     12.11617      2.85565      1.57685        -0.006838     -0.002873     -0.003649
      2.56338      7.76157      6.29325         0.026641      0.010678     -0.006005
      3.89376      3.91861      6.24960         0.003258     -0.011004      0.008786
     -1.23644     10.41450     10.97346        -0.006373      0.005264     -0.011144
      8.48140      6.60264      3.28526         0.010898      0.006821     -0.002517
      8.38622      1.46313      3.33698         0.006164     -0.004028      0.012386
      8.53926      9.02089     13.03797        -0.002353     -0.002970      0.000802
     -3.71531     11.50392     12.77680        -0.008978      0.001264     -0.001108
      5.50218      8.70966     13.12129         0.012119     -0.005928      0.000517
     -5.19518      9.07326      1.76922         0.020133     -0.012668      0.006863
      1.67358      2.82207      1.54305        -0.001086     -0.020995     -0.011432
     -1.29430      2.64993     12.73748        -0.007864      0.005754     -0.005139
      9.94290      4.10193      3.51613         0.008448      0.000931     -0.008983
      5.40828      1.40767      3.00679         0.005211      0.003336      0.000145
      1.78655      5.17141     10.89324         0.008310     -0.011340     -0.013153
      8.49313      1.23515      6.29967         0.012874     -0.008798      0.000514
     -1.33656     10.44550      7.95779         0.010677     -0.000206      0.009044
      5.52693      6.66451      3.19344        -0.001882     -0.000348     -0.003347
      1.79270     10.39730     11.22395         0.015431      0.005480     -0.006119
     -2.72076      7.78906     10.94008        -0.005922     -0.003612      0.010819
      8.40236      6.47288      6.51492        -0.003273     -0.003779      0.009722
     -1.28272      5.12486     11.00457         0.002066      0.007435     -0.008369
      5.40546      1.35915      6.24972         0.004413      0.005778     -0.000665
      5.40930      6.46038      6.42394        -0.004070     -0.004300      0.007940
     -2.97741      7.71871      7.81574        -0.004562     -0.002820      0.006754
      3.84737      4.12424      3.07195         0.000507     -0.011153      0.004040
      3.40835      7.84577     11.40757        -0.011719     -0.007835     -0.004953
     10.02929      3.98164      6.61770        -0.003042     -0.013363     -0.010382
      3.03787      0.11534      1.74550         0.003435     -0.005342     -0.004794
      1.56236      5.11910      7.73341        -0.006314     -0.006461      0.001441
      1.75804     10.28964      7.98763        -0.004938      0.001518     -0.024176
      1.95840      2.74901     12.75345         0.005399      0.002124     -0.012143
      5.32567      9.28455      1.92747         0.021666      0.004314      0.008087
      4.22021     11.58151     12.74399         0.013632      0.000739      0.009124
     10.71057      0.27117      1.52137        -0.002677      0.015051      0.016208
     11.97346      1.09872      1.50024        -0.004385      0.002197      0.001100
     -1.34912      8.79855     10.74296        -0.005272      0.001638     -0.012692
      0.14878      5.46031     11.40361        -0.012667      0.005115     -0.002626
     -1.95369      6.58964      7.30767        -0.007203      0.005007      0.006243
      2.03175      6.55838      7.51982        -0.004551     -0.009563     -0.005246
      6.81999      1.70254      6.70202        -0.009922      0.008361     -0.016864
      5.05895     10.34619     12.59779        -0.019843      0.008518      0.010843
      6.72765      9.78934      2.08587        -0.010361      0.001397      0.005736
     -5.12798     10.48579     12.69807        -0.000920      0.002860     -0.002496
      8.59809      3.01113      3.62148         0.008511     -0.006981      0.003719
      4.84135      5.07626      6.91302        -0.023053      0.012952      0.010916
      4.75643      3.01173      2.60120        -0.002797      0.007119      0.001555
      2.27389      8.79786     11.77433        -0.015255      0.017546     -0.010070
      0.33797      9.94631      7.58133        -0.000687      0.003376      0.017766
      9.03140      4.97197      7.22178        -0.006539      0.011754      0.000969
      0.43586      2.60520     12.69167        -0.005763     -0.000958      0.004437
      2.25627      1.34437      2.22609         0.020379      0.007675     -0.006731
      7.04670      6.43039      2.51995         0.004722     -0.000396      0.004973
     11.24666      3.24538      2.82005         0.026376     -0.003096     -0.010194
     -2.37369     10.90934     11.96136        -0.007405     -0.007678     -0.009081
     -1.70921      3.73078     11.41269         0.000254     -0.007287      0.002875
     11.33993      4.07613      7.51774         0.002210      0.000706      0.009447
      4.35816      7.53016      6.88149         0.004755     -0.008198     -0.009356
     -1.77869     11.68216      6.77575        -0.007494      0.002429     -0.005403
      4.27448      7.54589     12.62357         0.001512     -0.009209      0.006233
      4.88767      8.30121      2.99675         0.000624      0.009729      0.003537
      4.43690      0.15300      2.36085         0.010400     -0.006092     -0.010280
     -4.22497      7.59224      6.95821        -0.018780     -0.010054      0.000728
      2.41799      3.90682     11.84922         0.011484     -0.005009      0.011516
      2.41477      4.00261      2.62387        -0.003185      0.006088     -0.015623
      2.95477     11.54089     11.92598        -0.017609      0.000294      0.006472
      8.91221      8.13745      3.14649         0.002543     -0.002293     -0.003336
      2.27710     11.53757      7.31027        -0.014896     -0.025427      0.027457
      2.37658      4.14521      6.83514         0.014878      0.004368     -0.000334
     -4.03590      8.21691     11.89379        -0.011808      0.004102      0.008614
      9.55326      0.88704      2.23502         0.025116     -0.008032      0.004481
     -0.00106      2.95077      1.62692         0.011225      0.005576     -0.005274
      0.20837     10.79730     11.58256         0.008479      0.009516      0.006908
     -2.24373      6.16465     11.47896         0.008592     -0.009700     -0.004276
      0.10497      4.96075      7.22408        -0.013447      0.013497      0.007313
      2.64630      9.05700      7.47826        -0.008401     -0.005551     -0.001366
      4.44425      2.50870      6.79961        -0.007743     -0.011005     -0.002850
      7.09096      8.39269     12.69595        -0.000579      0.000049     -0.003016
      4.32361     10.53394      2.17792         0.003139      0.000226     -0.003329
      2.59762      1.49065     12.21850         0.005949     -0.004472      0.009742
      9.58557      5.57805      2.74842        -0.001693      0.014407     -0.000081
      6.71199      6.71310      7.13481         0.003184     -0.002122     -0.002763
      7.02831      1.15272      2.57790        -0.006322     -0.000559      0.006717
     -2.30377      9.04100      7.54626        -0.012514     -0.016129      0.001588
      2.81239      6.55523     10.83323         0.006852      0.007015      0.003833
      4.35433      5.48784      2.68137         0.004055      0.000148     -0.002862
     11.69081      1.21692     12.54638        -0.012393      0.003114      0.002028
     -4.35779     10.51577      2.20841         0.004040      0.016415      0.003015
      9.54201      2.55621      6.77548         0.008875      0.012848     -0.002931
     11.74001      3.30275     14.41488        -0.007260     -0.004374     -0.008620
     -1.40634     11.10410      9.50438        -0.013981      0.001243      0.009404
     -1.27220      5.11889      9.42703         0.004917      0.004923     -0.002367
      4.34515      8.50735     10.37506        -0.001609      0.008911      0.016091
      5.24671      1.39748      4.75840        -0.004839     -0.006005     -0.007712
      4.99028      8.76040      0.55928        -0.003083     -0.013216     -0.005965
      3.16886      0.13498      0.23897         0.000026     -0.001960     -0.006673
     10.46550      4.35349      5.22958         0.003707     -0.013524     -0.000270
      5.41457      6.45544      4.93998        -0.005830      0.003516     -0.001049
     -3.28045      7.43006      9.26104        -0.008117      0.001635     -0.012074
      1.68471      4.69563      9.16732        -0.005411     -0.001542     -0.008431
      3.82368      4.05282      4.66677        -0.002040      0.006590      0.004754
      3.69754     11.59582     14.29170         0.005598     -0.000200     -0.006151
     -4.92324      8.59343      0.14998         0.001670      0.004328     -0.003664
      8.60589      0.63601      4.70069         0.006407     -0.014643     -0.002094
      2.04055     10.34438      9.46450        -0.008006      0.024203      0.028945
      2.39737      3.07363     14.18326         0.015393      0.005739     -0.014773
      8.21955      6.28287      4.86445        -0.004358      0.012133      0.002601
 -----------------------------------------------------------------------------------
    total drift:                                0.272078      0.329387      0.036916


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64423080 eV

  energy  without entropy=    -1001.61713321  energy(sigma->0) =    -1001.63068200
 
 d Force = 0.2761633E-04[ 0.180E-04, 0.372E-04]  d Energy =-0.3402223E-05 0.310E-04
 d Force = 0.7712780E-01[ 0.771E-01, 0.772E-01]  d Ewald  = 0.6644060E-01 0.107E-01


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


    POTLOK:  cpu time      2.5382: real time      2.5449


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


 stress matrix after NEB project (eV)
      0.09273      0.04072      0.07007
      0.04294      0.04173      0.00026
      0.06864      0.00131      0.09650
  FORCES: max atom, RMS     0.040278    0.015867
  FORCE total and by dimension    0.165660    0.028945
  Stress total and by dimension    0.181039    0.096495


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


    WAVPRE:  cpu time      0.0190: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44967.55 KBytes
  max/ min on nodes  :       1717.66        999.24

    ORTHCH:  cpu time      0.1745: real time      0.1749
    POTLOK:  cpu time      2.5932: real time      2.6001
    EDDIAG:  cpu time      0.5257: real time      0.5269
     LOOP+:  cpu time    476.7460: real time    478.0529


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.9019: real time      2.9098
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9109: real time      2.9188

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.5862472E-05  (-0.9075028E-04)
 number of electron     771.0000061 magnetization      -0.2232798
 augmentation part      164.0078664 magnetization      -0.3005594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.52112021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89096307
  PAW double counting   =     84593.26203202   -92028.97195550
  entropy T*S    EENTRO =        -0.02714381
  eigenvalues    EBANDS =    -21700.81580156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423659 eV

  energy without entropy =    -1001.61709278  energy(sigma->0) =    -1001.63066468


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




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


    TRIAL :  cpu time      3.2923: real time      3.3010
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.2942: real time      3.3030

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.6558679E-05  (-0.6557776E-05)
 number of electron     771.0000061 magnetization      -0.2232798
 augmentation part      164.0078664 magnetization      -0.3005594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.52112021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89096307
  PAW double counting   =     84593.26203202   -92028.97195550
  entropy T*S    EENTRO =        -0.02714381
  eigenvalues    EBANDS =    -21700.81580812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424315 eV

  energy without entropy =    -1001.61709934  energy(sigma->0) =    -1001.63067124


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




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


    TRIAL :  cpu time      3.3544: real time      3.3637
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3559: real time      3.3655

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.3309833E-06  (-0.3303891E-06)
 number of electron     771.0000061 magnetization      -0.2232798
 augmentation part      164.0078664 magnetization      -0.3005594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.52112021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89096307
  PAW double counting   =     84593.26203202   -92028.97195550
  entropy T*S    EENTRO =        -0.02714381
  eigenvalues    EBANDS =    -21700.81580845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424348 eV

  energy without entropy =    -1001.61709967  energy(sigma->0) =    -1001.63067157


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      2.3941: real time      2.4004
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3960: real time      2.4025

 eigenvalue-minimisations  :  2230
 total energy-change (2. order) :-0.3825699E-07  (-0.3863534E-07)
 number of electron     771.0000061 magnetization      -0.2232798
 augmentation part      164.0078664 magnetization      -0.3005594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.52112021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89096307
  PAW double counting   =     84593.26203202   -92028.97195550
  entropy T*S    EENTRO =        -0.02714381
  eigenvalues    EBANDS =    -21700.81580849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424352 eV

  energy without entropy =    -1001.61709971  energy(sigma->0) =    -1001.63067161


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9302: real time      1.9402
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1795: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      2.1118: real time      2.1227

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.3215973E-08  (-0.3401675E-08)
 number of electron     771.0000061 magnetization      -0.2186205
 augmentation part      164.0082188 magnetization      -0.2989292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.52112021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89096307
  PAW double counting   =     84593.26203202   -92028.97195550
  entropy T*S    EENTRO =        -0.02714381
  eigenvalues    EBANDS =    -21700.81580849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424352 eV

  energy without entropy =    -1001.61709971  energy(sigma->0) =    -1001.63067161


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




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


    POTLOK:  cpu time      0.4935: real time      0.4948
    SETDIJ:  cpu time      1.9847: real time      1.9893
    TRIAL :  cpu time      1.9606: real time      1.9658
    CORREC:  cpu time      3.5111: real time      3.5204
    CHARGE:  cpu time      0.1900: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time      8.1412: real time      8.1621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6433304E-04  (-0.4253101E-04)
 number of electron     771.0000061 magnetization      -0.2214351
 augmentation part      164.0069314 magnetization      -0.2998918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.98158727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89725919
  PAW double counting   =     84594.30250937   -92030.07391933
  entropy T*S    EENTRO =        -0.02711601
  eigenvalues    EBANDS =    -21700.30008674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64417919 eV

  energy without entropy =    -1001.61706318  energy(sigma->0) =    -1001.63062118


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4853
    SETDIJ:  cpu time      2.0820: real time      2.0875
    TRIAL :  cpu time      1.9020: real time      1.9074
    CORREC:  cpu time      3.5028: real time      3.5115
    CHARGE:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      8.1230: real time      8.1450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4253032E-04  (-0.1755999E-04)
 number of electron     771.0000061 magnetization      -0.2243803
 augmentation part      164.0076848 magnetization      -0.3009609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.58784119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88712950
  PAW double counting   =     84593.75296462   -92029.40562344
  entropy T*S    EENTRO =        -0.02708653
  eigenvalues    EBANDS =    -21700.80252459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422172 eV

  energy without entropy =    -1001.61713519  energy(sigma->0) =    -1001.63067845


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      2.0791: real time      2.0846
    TRIAL :  cpu time      1.9645: real time      1.9702
    CORREC:  cpu time      3.5127: real time      3.5224
    CHARGE:  cpu time      0.1767: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      8.1893: real time      8.2119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1296778E-04  (-0.2348902E-05)
 number of electron     771.0000061 magnetization      -0.2238201
 augmentation part      164.0075190 magnetization      -0.3007735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.54246217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89091603
  PAW double counting   =     84593.51025510   -92029.24587084
  entropy T*S    EENTRO =        -0.02709217
  eigenvalues    EBANDS =    -21700.76877568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423468 eV

  energy without entropy =    -1001.61714252  energy(sigma->0) =    -1001.63068860


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4813: real time      0.4825
    SETDIJ:  cpu time      2.0776: real time      2.0830
    TRIAL :  cpu time      1.9984: real time      2.0040
    CORREC:  cpu time      3.5225: real time      3.5321
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      8.2389: real time      8.2611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988665E-05  (-0.4315068E-06)
 number of electron     771.0000061 magnetization      -0.2235269
 augmentation part      164.0075112 magnetization      -0.3006739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.54284916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88989379
  PAW double counting   =     84593.53701869   -92029.25175315
  entropy T*S    EENTRO =        -0.02709511
  eigenvalues    EBANDS =    -21700.78824408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423667 eV

  energy without entropy =    -1001.61714156  energy(sigma->0) =    -1001.63068912


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4631
    SETDIJ:  cpu time      2.0734: real time      2.0788
    TRIAL :  cpu time      2.0976: real time      2.1035
    CORREC:  cpu time      3.5302: real time      3.5396
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.3251: real time      8.3479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1542357E-06  (-0.6729887E-07)
 number of electron     771.0000061 magnetization      -0.2234427
 augmentation part      164.0075200 magnetization      -0.3006446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.55663357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88990657
  PAW double counting   =     84593.56227497   -92029.27373041
  entropy T*S    EENTRO =        -0.02709596
  eigenvalues    EBANDS =    -21700.77774868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423683 eV

  energy without entropy =    -1001.61714087  energy(sigma->0) =    -1001.63068885


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4547
    SETDIJ:  cpu time      2.0889: real time      2.0943
    TRIAL :  cpu time      1.9291: real time      1.9341
    CORREC:  cpu time      3.4473: real time      3.4565
    EDDIAG:  cpu time      0.5282: real time      0.5298
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      8.6099: real time      8.6332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2879824E-07  (-0.3035559E-07)
 number of electron     771.0000061 magnetization      -0.2233979
 augmentation part      164.0075235 magnetization      -0.3006288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44560559
  Ewald energy   TEWEN  =     -5297.18365779
  -Hartree energ DENC   =    -64355.56219319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88998175
  PAW double counting   =     84593.56966651   -92029.28103366
  entropy T*S    EENTRO =        -0.02709641
  eigenvalues    EBANDS =    -21700.77235165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423680 eV

  energy without entropy =    -1001.61714039  energy(sigma->0) =    -1001.63068859


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


  average scaling for gradient   0.6993


 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 -89.9135       2 -54.7180       3 -51.9013       4 -53.6893       5 -55.0448
       6 -50.7892       7 -50.7699       8 -52.0861       9 -50.8807      10-104.0450
      11-105.1757      12-104.1896      13-104.8975      14-105.4667      15-104.0367
      16-105.1904      17-106.1663      18-105.7904      19-105.4432      20-105.4167
      21-105.2804      22-104.4844      23-105.6460      24 -85.3124      25 -85.5132
      26 -86.2297      27 -85.3379      28 -85.3740      29 -84.7752      30 -85.2850
      31 -83.9310      32 -86.7300      33 -85.5465      34 -84.4078      35 -85.3661
      36 -85.5417      37 -86.3399      38-126.0804      39-123.0258      40-125.5232
      41-126.5586      42-126.8356      43-125.5881      44-125.3883      45-125.1398
      46-123.3087      47-123.4895      48-127.1892      49-125.3614      50-124.9860
      51-125.6183      52-125.3848      53-124.8247      54-124.3820      55-123.2661
      56-123.4482      57-122.7894      58-125.3640      59-126.4876      60-127.1270
      61-125.4502      62-124.9408      63-125.4284      64-124.3689      65-125.4195
      66-124.9400      67-125.1886      68-125.4458      69-122.7517      70-125.5510
      71-127.4241      72-123.0338      73-126.3079      74-123.6878      75-123.0619
      76-125.0160      77-127.2803      78-126.8342      79-126.7442      80-123.1452
      81-127.1119      82-124.3259      83-122.6932      84-126.1395      85-123.6692
      86-125.4609      87-125.4914      88-125.3769      89-125.5680      90-124.1569
      91-125.5283      92-123.7231      93-123.1502      94-126.6782      95-125.2379
      96-125.4810      97-125.3828      98-124.2447      99-124.9878     100-126.0650
     101-125.1262     102-126.4103     103-126.8321     104-127.0900     105-123.2468
     106-123.9195     107-125.5675     108-124.6577     109-123.3940
 
 
 
 E-fermi :  -1.3478     XC(G=0):  -6.7121     alpha+bet : -6.1648

 Fermi energy:        -1.3477848514

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9976      1.00000
      2    -140.6668      1.00000
      3    -139.6446      1.00000
      4    -138.0213      1.00000
      5    -137.8280      1.00000
      6    -136.8125      1.00000
      7    -136.7232      1.00000
      8    -136.6946      1.00000
      9    -116.9346      1.00000
     10    -106.9895      1.00000
     11    -106.6145      1.00000
     12    -106.4698      1.00000
     13    -106.2898      1.00000
     14    -106.2681      1.00000
     15    -106.2389      1.00000
     16    -106.1036      1.00000
     17    -106.0130      1.00000
     18    -105.9971      1.00000
     19    -105.7197      1.00000
     20    -105.3076      1.00000
     21    -105.0148      1.00000
     22    -104.8686      1.00000
     23    -104.8601      1.00000
     24     -95.2364      1.00000
     25     -95.2238      1.00000
     26     -95.1960      1.00000
     27     -94.9100      1.00000
     28     -94.8833      1.00000
     29     -94.8695      1.00000
     30     -93.9070      1.00000
     31     -93.8782      1.00000
     32     -93.7685      1.00000
     33     -92.3113      1.00000
     34     -92.2023      1.00000
     35     -92.1861      1.00000
     36     -92.1258      1.00000
     37     -92.0075      1.00000
     38     -91.9897      1.00000
     39     -91.0416      1.00000
     40     -91.0208      1.00000
     41     -91.0149      1.00000
     42     -90.9455      1.00000
     43     -90.9341      1.00000
     44     -90.9334      1.00000
     45     -90.9296      1.00000
     46     -90.9127      1.00000
     47     -90.8813      1.00000
     48     -72.8764      1.00000
     49     -72.8305      1.00000
     50     -72.7670      1.00000
     51     -66.7558      1.00000
     52     -66.7128      1.00000
     53     -66.6881      1.00000
     54     -66.3655      1.00000
     55     -66.3569      1.00000
     56     -66.3075      1.00000
     57     -66.2252      1.00000
     58     -66.2134      1.00000
     59     -66.1541      1.00000
     60     -66.0423      1.00000
     61     -66.0330      1.00000
     62     -66.0257      1.00000
     63     -66.0207      1.00000
     64     -66.0106      1.00000
     65     -65.9819      1.00000
     66     -65.9653      1.00000
     67     -65.9504      1.00000
     68     -65.9134      1.00000
     69     -65.8659      1.00000
     70     -65.8507      1.00000
     71     -65.7854      1.00000
     72     -65.7784      1.00000
     73     -65.7674      1.00000
     74     -65.7403      1.00000
     75     -65.7389      1.00000
     76     -65.7003      1.00000
     77     -65.6674      1.00000
     78     -65.4713      1.00000
     79     -65.4518      1.00000
     80     -65.4217      1.00000
     81     -65.0816      1.00000
     82     -65.0449      1.00000
     83     -64.9805      1.00000
     84     -64.7849      1.00000
     85     -64.7465      1.00000
     86     -64.6945      1.00000
     87     -64.6299      1.00000
     88     -64.6284      1.00000
     89     -64.5971      1.00000
     90     -64.5866      1.00000
     91     -64.5623      1.00000
     92     -64.5478      1.00000
     93     -26.0885      1.00000
     94     -25.9462      1.00000
     95     -25.6846      1.00000
     96     -25.0364      1.00000
     97     -24.9744      1.00000
     98     -24.8931      1.00000
     99     -24.8751      1.00000
    100     -24.7229      1.00000
    101     -24.6799      1.00000
    102     -24.5735      1.00000
    103     -24.2616      1.00000
    104     -24.1695      1.00000
    105     -24.1271      1.00000
    106     -23.8725      1.00000
    107     -23.6949      1.00000
    108     -23.5460      1.00000
    109     -23.4020      1.00000
    110     -23.3702      1.00000
    111     -23.1438      1.00000
    112     -23.1353      1.00000
    113     -23.1097      1.00000
    114     -23.0474      1.00000
    115     -23.0332      1.00000
    116     -23.0085      1.00000
    117     -22.8627      1.00000
    118     -22.8429      1.00000
    119     -22.7563      1.00000
    120     -22.6962      1.00000
    121     -22.6486      1.00000
    122     -22.3119      1.00000
    123     -22.2609      1.00000
    124     -22.2130      1.00000
    125     -22.1982      1.00000
    126     -22.1438      1.00000
    127     -22.1142      1.00000
    128     -22.0872      1.00000
    129     -22.0566      1.00000
    130     -22.0353      1.00000
    131     -21.9777      1.00000
    132     -21.9755      1.00000
    133     -21.9578      1.00000
    134     -21.9445      1.00000
    135     -21.9053      1.00000
    136     -21.8828      1.00000
    137     -21.7997      1.00000
    138     -21.7740      1.00000
    139     -21.5887      1.00000
    140     -21.4494      1.00000
    141     -21.4084      1.00000
    142     -21.2545      1.00000
    143     -21.1476      1.00000
    144     -20.9910      1.00000
    145     -20.9167      1.00000
    146     -20.8757      1.00000
    147     -20.8469      1.00000
    148     -20.7122      1.00000
    149     -20.5351      1.00000
    150     -20.4963      1.00000
    151     -20.3676      1.00000
    152     -20.0157      1.00000
    153     -19.9208      1.00000
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    169     -13.0093      1.00000
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    386      -1.3388      0.38830
    387       2.8822      0.00000
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    391       4.3138      0.00000
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    411       6.0094      0.00000
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    478       8.3756      0.00000
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    519       9.7456      0.00000
    520       9.7482      0.00000
 Fermi energy:        -1.3477848514

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9976      1.00000
      2    -140.6668      1.00000
      3    -139.6457      1.00000
      4    -138.0213      1.00000
      5    -137.8280      1.00000
      6    -136.8145      1.00000
      7    -136.7233      1.00000
      8    -136.6947      1.00000
      9    -117.6729      1.00000
     10    -106.9895      1.00000
     11    -106.6145      1.00000
     12    -106.4698      1.00000
     13    -106.2898      1.00000
     14    -106.2681      1.00000
     15    -106.2389      1.00000
     16    -106.1036      1.00000
     17    -106.0130      1.00000
     18    -105.9971      1.00000
     19    -105.7197      1.00000
     20    -105.3077      1.00000
     21    -105.0150      1.00000
     22    -104.8690      1.00000
     23    -104.8601      1.00000
     24     -95.2364      1.00000
     25     -95.2238      1.00000
     26     -95.1960      1.00000
     27     -94.9100      1.00000
     28     -94.8833      1.00000
     29     -94.8695      1.00000
     30     -93.9082      1.00000
     31     -93.8793      1.00000
     32     -93.7710      1.00000
     33     -92.3113      1.00000
     34     -92.2023      1.00000
     35     -92.1861      1.00000
     36     -92.1258      1.00000
     37     -92.0075      1.00000
     38     -91.9897      1.00000
     39     -91.0445      1.00000
     40     -91.0236      1.00000
     41     -91.0179      1.00000
     42     -90.9455      1.00000
     43     -90.9342      1.00000
     44     -90.9335      1.00000
     45     -90.9298      1.00000
     46     -90.9129      1.00000
     47     -90.8815      1.00000
     48     -73.9509      1.00000
     49     -73.6540      1.00000
     50     -73.0180      1.00000
     51     -66.7557      1.00000
     52     -66.7128      1.00000
     53     -66.6881      1.00000
     54     -66.3655      1.00000
     55     -66.3568      1.00000
     56     -66.3075      1.00000
     57     -66.2252      1.00000
     58     -66.2134      1.00000
     59     -66.1541      1.00000
     60     -66.0423      1.00000
     61     -66.0330      1.00000
     62     -66.0257      1.00000
     63     -66.0207      1.00000
     64     -66.0106      1.00000
     65     -65.9819      1.00000
     66     -65.9653      1.00000
     67     -65.9505      1.00000
     68     -65.9134      1.00000
     69     -65.8659      1.00000
     70     -65.8507      1.00000
     71     -65.7854      1.00000
     72     -65.7783      1.00000
     73     -65.7674      1.00000
     74     -65.7403      1.00000
     75     -65.7389      1.00000
     76     -65.7003      1.00000
     77     -65.6675      1.00000
     78     -65.4713      1.00000
     79     -65.4518      1.00000
     80     -65.4217      1.00000
     81     -65.0817      1.00000
     82     -65.0450      1.00000
     83     -64.9807      1.00000
     84     -64.7852      1.00000
     85     -64.7469      1.00000
     86     -64.6947      1.00000
     87     -64.6306      1.00000
     88     -64.6284      1.00000
     89     -64.5976      1.00000
     90     -64.5866      1.00000
     91     -64.5629      1.00000
     92     -64.5478      1.00000
     93     -26.0896      1.00000
     94     -25.9462      1.00000
     95     -25.6908      1.00000
     96     -25.0376      1.00000
     97     -24.9758      1.00000
     98     -24.9156      1.00000
     99     -24.8770      1.00000
    100     -24.7235      1.00000
    101     -24.6799      1.00000
    102     -24.5735      1.00000
    103     -24.2670      1.00000
    104     -24.1710      1.00000
    105     -24.1558      1.00000
    106     -23.8777      1.00000
    107     -23.6949      1.00000
    108     -23.5506      1.00000
    109     -23.3966      1.00000
    110     -23.3762      1.00000
    111     -23.1441      1.00000
    112     -23.1381      1.00000
    113     -23.1123      1.00000
    114     -23.0474      1.00000
    115     -23.0337      1.00000
    116     -23.0097      1.00000
    117     -22.8677      1.00000
    118     -22.8455      1.00000
    119     -22.7939      1.00000
    120     -22.6966      1.00000
    121     -22.6487      1.00000
    122     -22.3140      1.00000
    123     -22.2618      1.00000
    124     -22.2133      1.00000
    125     -22.1985      1.00000
    126     -22.1453      1.00000
    127     -22.1144      1.00000
    128     -22.0880      1.00000
    129     -22.0575      1.00000
    130     -22.0358      1.00000
    131     -21.9777      1.00000
    132     -21.9758      1.00000
    133     -21.9577      1.00000
    134     -21.9444      1.00000
    135     -21.9103      1.00000
    136     -21.8953      1.00000
    137     -21.7997      1.00000
    138     -21.7740      1.00000
    139     -21.6096      1.00000
    140     -21.5543      1.00000
    141     -21.4089      1.00000
    142     -21.2543      1.00000
    143     -21.1426      1.00000
    144     -20.9858      1.00000
    145     -20.9094      1.00000
    146     -20.8733      1.00000
    147     -20.8307      1.00000
    148     -20.7119      1.00000
    149     -20.5061      1.00000
    150     -20.4175      1.00000
    151     -20.3327      1.00000
    152     -20.0157      1.00000
    153     -19.9207      1.00000
    154     -19.8677      1.00000
    155     -19.6355      1.00000
    156     -19.4553      1.00000
    157     -19.2772      1.00000
    158     -19.2686      1.00000
    159     -19.2185      1.00000
    160     -19.1284      1.00000
    161     -19.0788      1.00000
    162     -19.0523      1.00000
    163     -18.9422      1.00000
    164     -18.8903      1.00000
    165     -14.5845      1.00000
    166     -14.3615      1.00000
    167     -13.6804      1.00000
    168     -13.3107      1.00000
    169     -13.0110      1.00000
    170     -12.7988      1.00000
    171     -12.4968      1.00000
    172     -12.3961      1.00000
    173     -12.2589      1.00000
    174     -12.0898      1.00000
    175     -11.6271      1.00000
    176     -11.4949      1.00000
    177     -11.4069      1.00000
    178     -11.1554      1.00000
    179     -11.0266      1.00000
    180     -10.8946      1.00000
    181     -10.8067      1.00000
    182     -10.6762      1.00000
    183     -10.5931      1.00000
    184     -10.4961      1.00000
    185     -10.4007      1.00000
    186     -10.2050      1.00000
    187     -10.1389      1.00000
    188     -10.0749      1.00000
    189     -10.0149      1.00000
    190     -10.0017      1.00000
    191      -9.8596      1.00000
    192      -9.7318      1.00000
    193      -9.5188      1.00000
    194      -9.5002      1.00000
    195      -9.4379      1.00000
    196      -9.3627      1.00000
    197      -9.3378      1.00000
    198      -9.2044      1.00000
    199      -9.1129      1.00000
    200      -9.0685      1.00000
    201      -9.0142      1.00000
    202      -8.9866      1.00000
    203      -8.9092      1.00000
    204      -8.8728      1.00000
    205      -8.8206      1.00000
    206      -8.7392      1.00000
    207      -8.6697      1.00000
    208      -8.6498      1.00000
    209      -8.5962      1.00000
    210      -8.5735      1.00000
    211      -8.5102      1.00000
    212      -8.4525      1.00000
    213      -8.3966      1.00000
    214      -8.2883      1.00000
    215      -8.1433      1.00000
    216      -8.0846      1.00000
    217      -8.0676      1.00000
    218      -8.0319      1.00000
    219      -7.9674      1.00000
    220      -7.9382      1.00000
    221      -7.8627      1.00000
    222      -7.8096      1.00000
    223      -7.7424      1.00000
    224      -7.7040      1.00000
    225      -7.6739      1.00000
    226      -7.6632      1.00000
    227      -7.5930      1.00000
    228      -7.5376      1.00000
    229      -7.4085      1.00000
    230      -7.3854      1.00000
    231      -7.3695      1.00000
    232      -7.2918      1.00000
    233      -7.2428      1.00000
    234      -7.1960      1.00000
    235      -7.0906      1.00000
    236      -6.9666      1.00000
    237      -6.9355      1.00000
    238      -6.8600      1.00000
    239      -6.7910      1.00000
    240      -6.7191      1.00000
    241      -6.6706      1.00000
    242      -6.5807      1.00000
    243      -6.5596      1.00000
    244      -6.5092      1.00000
    245      -6.4847      1.00000
    246      -6.4390      1.00000
    247      -6.3825      1.00000
    248      -6.3094      1.00000
    249      -6.2630      1.00000
    250      -6.2498      1.00000
    251      -6.2281      1.00000
    252      -6.2039      1.00000
    253      -6.1633      1.00000
    254      -6.1557      1.00000
    255      -6.1186      1.00000
    256      -6.0952      1.00000
    257      -6.0945      1.00000
    258      -6.0541      1.00000
    259      -6.0342      1.00000
    260      -6.0100      1.00000
    261      -5.9928      1.00000
    262      -5.8891      1.00000
    263      -5.8756      1.00000
    264      -5.8544      1.00000
    265      -5.8448      1.00000
    266      -5.8342      1.00000
    267      -5.8056      1.00000
    268      -5.7843      1.00000
    269      -5.7398      1.00000
    270      -5.7374      1.00000
    271      -5.6908      1.00000
    272      -5.6456      1.00000
    273      -5.6328      1.00000
    274      -5.6112      1.00000
    275      -5.5758      1.00000
    276      -5.5713      1.00000
    277      -5.5494      1.00000
    278      -5.5314      1.00000
    279      -5.4947      1.00000
    280      -5.4739      1.00000
    281      -5.4464      1.00000
    282      -5.4407      1.00000
    283      -5.4294      1.00000
    284      -5.3904      1.00000
    285      -5.3797      1.00000
    286      -5.3524      1.00000
    287      -5.3428      1.00000
    288      -5.3011      1.00000
    289      -5.2695      1.00000
    290      -5.2502      1.00000
    291      -5.2218      1.00000
    292      -5.1811      1.00000
    293      -5.1581      1.00000
    294      -5.0760      1.00000
    295      -5.0709      1.00000
    296      -5.0225      1.00000
    297      -4.9998      1.00000
    298      -4.9661      1.00000
    299      -4.9499      1.00000
    300      -4.8956      1.00000
    301      -4.8456      1.00000
    302      -4.8328      1.00000
    303      -4.7862      1.00000
    304      -4.7474      1.00000
    305      -4.7023      1.00000
    306      -4.6657      1.00000
    307      -4.5722      1.00000
    308      -4.5696      1.00000
    309      -4.5373      1.00000
    310      -4.5164      1.00000
    311      -4.4436      1.00000
    312      -4.4263      1.00000
    313      -4.3940      1.00000
    314      -4.3923      1.00000
    315      -4.3540      1.00000
    316      -4.2799      1.00000
    317      -4.2677      1.00000
    318      -4.2355      1.00000
    319      -4.2153      1.00000
    320      -4.1831      1.00000
    321      -4.1749      1.00000
    322      -4.1316      1.00000
    323      -4.0940      1.00000
    324      -4.0812      1.00000
    325      -4.0397      1.00000
    326      -4.0156      1.00000
    327      -4.0066      1.00000
    328      -3.9902      1.00000
    329      -3.9304      1.00000
    330      -3.8821      1.00000
    331      -3.8544      1.00000
    332      -3.8432      1.00000
    333      -3.8280      1.00000
    334      -3.7867      1.00000
    335      -3.7661      1.00000
    336      -3.7605      1.00000
    337      -3.7328      1.00000
    338      -3.7009      1.00000
    339      -3.6603      1.00000
    340      -3.6451      1.00000
    341      -3.6109      1.00000
    342      -3.5674      1.00000
    343      -3.5627      1.00000
    344      -3.5191      1.00000
    345      -3.4754      1.00000
    346      -3.4510      1.00000
    347      -3.4439      1.00000
    348      -3.4196      1.00000
    349      -3.3653      1.00000
    350      -3.3381      1.00000
    351      -3.2669      1.00000
    352      -3.2454      1.00000
    353      -3.2165      1.00000
    354      -3.1969      1.00000
    355      -3.1851      1.00000
    356      -3.1493      1.00000
    357      -3.1172      1.00000
    358      -3.0798      1.00000
    359      -3.0007      1.00000
    360      -2.9625      1.00000
    361      -2.9581      1.00000
    362      -2.9369      1.00000
    363      -2.8629      1.00000
    364      -2.8234      1.00000
    365      -2.8121      1.00000
    366      -2.7798      1.00000
    367      -2.7627      1.00000
    368      -2.7366      1.00000
    369      -2.6751      1.00000
    370      -2.6547      1.00000
    371      -2.6122      1.00000
    372      -2.5771      1.00000
    373      -2.5175      1.00000
    374      -2.4847      1.00000
    375      -2.2792      1.00000
    376      -2.2376      1.00000
    377      -2.1053      1.00000
    378      -2.0217      1.00000
    379      -1.9523      1.00000
    380      -1.9054      1.00000
    381      -1.8492      1.00000
    382      -1.7620      1.00000
    383      -1.7481      1.00000
    384      -1.7271      1.00000
    385      -1.6025      1.00000
    386      -1.3585      0.61170
    387       2.8599      0.00000
    388       3.1911      0.00000
    389       3.3893      0.00000
    390       3.8943      0.00000
    391       4.3129      0.00000
    392       4.3839      0.00000
    393       4.5499      0.00000
    394       4.8512      0.00000
    395       4.8798      0.00000
    396       5.0364      0.00000
    397       5.0525      0.00000
    398       5.2020      0.00000
    399       5.2425      0.00000
    400       5.3953      0.00000
    401       5.4233      0.00000
    402       5.5120      0.00000
    403       5.6307      0.00000
    404       5.6863      0.00000
    405       5.7304      0.00000
    406       5.7631      0.00000
    407       5.7938      0.00000
    408       5.8764      0.00000
    409       5.9359      0.00000
    410       5.9619      0.00000
    411       6.0086      0.00000
    412       6.0543      0.00000
    413       6.0996      0.00000
    414       6.1617      0.00000
    415       6.1685      0.00000
    416       6.1937      0.00000
    417       6.2029      0.00000
    418       6.2667      0.00000
    419       6.3432      0.00000
    420       6.3863      0.00000
    421       6.4766      0.00000
    422       6.4793      0.00000
    423       6.5482      0.00000
    424       6.5975      0.00000
    425       6.7090      0.00000
    426       6.7143      0.00000
    427       6.7950      0.00000
    428       6.8334      0.00000
    429       6.8582      0.00000
    430       6.8901      0.00000
    431       6.9666      0.00000
    432       6.9836      0.00000
    433       7.0082      0.00000
    434       7.0912      0.00000
    435       7.1063      0.00000
    436       7.1271      0.00000
    437       7.1549      0.00000
    438       7.1843      0.00000
    439       7.2218      0.00000
    440       7.2744      0.00000
    441       7.2785      0.00000
    442       7.3436      0.00000
    443       7.3623      0.00000
    444       7.3936      0.00000
    445       7.4178      0.00000
    446       7.4411      0.00000
    447       7.4740      0.00000
    448       7.5102      0.00000
    449       7.5229      0.00000
    450       7.5568      0.00000
    451       7.5730      0.00000
    452       7.5809      0.00000
    453       7.6338      0.00000
    454       7.6526      0.00000
    455       7.6811      0.00000
    456       7.7260      0.00000
    457       7.7633      0.00000
    458       7.8048      0.00000
    459       7.8311      0.00000
    460       7.8613      0.00000
    461       7.8916      0.00000
    462       7.9110      0.00000
    463       7.9394      0.00000
    464       7.9750      0.00000
    465       7.9847      0.00000
    466       8.0077      0.00000
    467       8.0201      0.00000
    468       8.0593      0.00000
    469       8.1012      0.00000
    470       8.1229      0.00000
    471       8.1647      0.00000
    472       8.1917      0.00000
    473       8.2412      0.00000
    474       8.2505      0.00000
    475       8.2847      0.00000
    476       8.3026      0.00000
    477       8.3322      0.00000
    478       8.3753      0.00000
    479       8.3924      0.00000
    480       8.4356      0.00000
    481       8.4738      0.00000
    482       8.4946      0.00000
    483       8.5310      0.00000
    484       8.5438      0.00000
    485       8.5765      0.00000
    486       8.5907      0.00000
    487       8.6351      0.00000
    488       8.6583      0.00000
    489       8.7133      0.00000
    490       8.7372      0.00000
    491       8.7722      0.00000
    492       8.8117      0.00000
    493       8.8573      0.00000
    494       8.8742      0.00000
    495       8.8779      0.00000
    496       8.9269      0.00000
    497       8.9476      0.00000
    498       8.9887      0.00000
    499       9.0380      0.00000
    500       9.0510      0.00000
    501       9.0941      0.00000
    502       9.1286      0.00000
    503       9.1396      0.00000
    504       9.1948      0.00000
    505       9.2289      0.00000
    506       9.2707      0.00000
    507       9.2876      0.00000
    508       9.3335      0.00000
    509       9.3461      0.00000
    510       9.3656      0.00000
    511       9.4702      0.00000
    512       9.4853      0.00000
    513       9.5338      0.00000
    514       9.5709      0.00000
    515       9.6016      0.00000
    516       9.6255      0.00000
    517       9.6482      0.00000
    518       9.7186      0.00000
    519       9.7435      0.00000
    520       9.7452      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.735  16.651 -16.657  -0.005   0.114  -0.031  -0.005   0.101
 16.651   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.657  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.222   0.000   0.001 -65.560   0.002
  0.114  -0.018   0.023   0.000 -75.182   0.002   0.002 -65.506
 -0.031   0.005  -0.016   0.001   0.002 -75.236  -0.004   0.007
 -0.005  -0.001   0.002 -65.560   0.002  -0.004 -57.191   0.003
  0.101  -0.016   0.011   0.002 -65.506   0.007   0.003 -57.132
 -0.027   0.005  -0.008  -0.004   0.007 -65.569  -0.007   0.009
  0.002   0.004  -0.001   7.405  -0.023   0.042   4.034  -0.023
  0.071  -0.006  -0.011  -0.023   7.264  -0.030  -0.023   3.869
 -0.021   0.005   0.014   0.042  -0.030   7.372   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.217  -0.007  -0.088  -0.007  -0.005  -0.079
  0.032  -0.009  -0.075  -0.002   0.020  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.132  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.044
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.001   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.189   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.036
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.749  16.796 -16.766  -0.017   0.112  -0.017  -0.015   0.098
 16.796   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.766  -6.527  15.646  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.577  -0.161   0.233 -65.863  -0.134
  0.112  -0.018   0.014  -0.161 -75.950  -0.004  -0.134 -66.162
 -0.017  -0.001  -0.004   0.233  -0.004 -75.686   0.196  -0.002
 -0.015   0.004  -0.008 -65.863  -0.134   0.196 -57.450  -0.111
  0.098  -0.016   0.004  -0.134 -66.162  -0.002  -0.111 -57.689
 -0.016  -0.001   0.001   0.196  -0.002 -65.956   0.166  -0.000
 -0.015   0.001   0.005   7.140  -0.100   0.122   3.808  -0.093
  0.064  -0.004   0.011  -0.100   6.819  -0.018  -0.093   3.492
 -0.002   0.009   0.013   0.122  -0.018   7.086   0.110  -0.021
  0.250  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.021   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.095   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.028   0.015   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.079   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.301  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.026   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.025  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.947   0.002   0.036  -0.316   0.022  -0.041   0.340  -0.023   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.036  -0.000   2.599   0.338  -0.268  -0.645  -0.362   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.050
  0.001  -0.316  -0.000   0.338   4.514   0.215  -0.362  -2.699  -0.230   0.009   0.068   0.005   0.060  -0.102   0.037   0.057
 -0.001   0.022   0.001  -0.268   0.215   2.663   0.284  -0.230  -0.711  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.645  -0.362   0.284   0.698   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.340   0.000  -0.362  -2.699  -0.230   0.387   2.899   0.245  -0.009  -0.072  -0.006  -0.066   0.110  -0.043  -0.062
  0.001  -0.023  -0.001   0.284  -0.230  -0.711  -0.300   0.245   0.765   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.102   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.037   0.073   0.050  -0.043  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.913
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.028   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.114  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.024  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.015  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.137   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.137  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.049
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0082: real time      0.0082
    FORNL :  cpu time      0.2991: real time      0.2999
    STRESS:  cpu time      2.8484: real time      2.8561
    FORCOR:  cpu time      0.4252: real time      0.4264
    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  1003.44561  1003.44561  1003.44561
  Ewald     151.58697 -2874.84317 -2574.27157  -979.81733  1356.30449 -1261.22601
  Hartree 23204.12142 20557.39736 20594.04604 -1003.20535  1162.60429 -1386.39906
  E(xc)   -4576.41399 -4576.50412 -4575.74973    -0.41636     0.23067    -0.35786
  Local  -38761.57385-33091.34517-33399.37244  1984.78693 -2511.76089  2659.49592
  n-local   455.09529   444.99980   440.38883     9.16804    -3.81967     2.77462
  augment  3756.28841  3757.29488  3749.65185     1.42408    -1.92635    -2.51604
  Kinetic 14767.47562 14779.52720 14761.92325   -11.90169    -1.63039   -11.68309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02547    -0.02762     0.06185     0.03832     0.00216     0.08846
  in kB       0.01789    -0.01940     0.04344     0.02692     0.00152     0.06213
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.18
      direct lattice vectors                 reciprocal lattice vectors
    13.654625143  0.160713508  0.162662907     0.072753038  0.041851940 -0.000870750
    -6.684732781 11.619146201 -0.058354854    -0.001005010  0.085486155 -0.000096823
     0.160560402  0.018065306 14.283457269    -0.000832632 -0.000127366  0.070020582

  length of vectors
    13.656539673 13.404984747 14.284371094     0.083936569  0.085492117  0.070025648


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.165E+03   0.980E+03 0.382E+03 0.175E+03   0.286E+00 -.610E+00 -.104E+02
   -.235E+02 0.296E+03 0.162E+03   0.185E+02 -.295E+03 -.160E+03   0.494E+01 -.903E+00 -.197E+01
   -.432E+02 -.293E+03 -.143E+03   0.437E+02 0.303E+03 0.145E+03   -.474E+00 -.104E+02 -.157E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.691E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.348E+01 0.882E+00 0.194E+01
   -.228E+02 -.348E+03 -.243E+03   0.213E+02 0.348E+03 0.244E+03   0.146E+01 0.163E+00 -.118E+01
   -.322E+03 -.116E+03 0.229E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.183E+01 0.153E+01
   -.545E+00 0.330E+03 0.294E+03   -.954E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.838E+01
   -.136E+02 0.318E+03 0.216E+03   0.140E+02 -.318E+03 -.216E+03   -.406E+00 -.825E+00 -.468E-01
   -.162E+03 -.203E+03 0.176E+03   0.163E+03 0.198E+03 -.179E+03   -.180E+01 0.491E+01 0.284E+01
   0.435E+02 0.316E+03 0.909E+02   -.345E+02 -.318E+03 -.917E+02   -.899E+01 0.174E+01 0.792E+00
   -.240E+03 -.546E+02 -.190E+03   0.247E+03 0.495E+02 0.191E+03   -.744E+01 0.506E+01 -.646E+00
   0.922E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.531E+01 0.340E+01 -.287E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.742E+02 -.292E+03   -.262E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.220E+01 -.465E+00 0.759E+01
   0.168E+02 0.250E+03 0.267E+03   -.118E+02 -.255E+03 -.269E+03   -.490E+01 0.523E+01 0.280E+01
   -.215E+03 0.150E+03 -.194E+03   0.214E+03 -.151E+03 0.199E+03   0.218E+00 0.160E+01 -.481E+01
   -.221E+03 0.724E+02 -.271E+03   0.221E+03 -.764E+02 0.264E+03   -.860E-01 0.400E+01 0.742E+01
   0.307E+03 -.127E+03 0.244E+03   -.306E+03 0.133E+03 -.233E+03   -.654E+00 -.507E+01 -.114E+02
   0.279E+03 -.683E+02 0.256E+03   -.269E+03 0.659E+02 -.261E+03   -.951E+01 0.237E+01 0.455E+01
   0.132E+02 -.347E+03 -.267E+03   -.246E+02 0.347E+03 0.270E+03   0.114E+02 0.778E+00 -.317E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.300E+00 -.707E+01 -.429E+01
   0.933E+01 -.272E+03 -.332E+03   -.678E+01 0.269E+03 0.320E+03   -.255E+01 0.294E+01 0.119E+02
   0.105E+03 0.701E+02 -.101E+03   -.106E+03 -.686E+02 0.106E+03   0.165E+01 -.152E+01 -.569E+01
   0.111E+03 0.741E+02 -.961E+02   -.108E+03 -.784E+02 0.934E+02   -.319E+01 0.458E+01 0.283E+01
   -.888E+02 -.565E+02 -.861E+02   0.925E+02 0.581E+02 0.822E+02   -.382E+01 -.167E+01 0.418E+01
   0.103E+03 -.113E+03 0.838E+02   -.106E+03 0.116E+03 -.801E+02   0.338E+01 -.292E+01 -.386E+01
   0.920E+02 -.562E+02 0.115E+03   -.927E+02 0.563E+02 -.121E+03   0.738E+00 -.236E-01 0.680E+01
   -.182E+02 0.131E+03 -.151E+03   0.196E+02 -.129E+03 0.152E+03   -.150E+01 -.227E+01 -.917E+00
   -.777E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.115E+01 0.542E+01
   -.879E+02 0.764E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.882E+00 0.878E+00 0.500E+00
   0.494E+02 0.156E+03 0.535E+02   -.485E+02 -.154E+03 -.491E+02   -.100E+01 -.194E+01 -.466E+01
   -.357E+02 -.124E+03 0.548E+02   0.326E+02 0.127E+03 -.533E+02   0.328E+01 -.403E+01 -.165E+01
   -.122E+03 -.597E+02 0.858E+02   0.123E+03 0.572E+02 -.855E+02   -.669E+00 0.264E+01 -.339E+00
   0.130E+03 -.326E+02 -.913E+02   -.124E+03 0.273E+02 0.895E+02   -.599E+01 0.558E+01 0.195E+01
   0.789E+02 -.100E+03 0.834E+02   -.768E+02 0.988E+02 -.896E+02   -.220E+01 0.145E+01 0.643E+01
   0.937E+02 0.895E+02 -.265E+02   -.917E+02 -.845E+02 0.285E+02   -.206E+01 -.519E+01 -.203E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.135E+01 0.428E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.723E+02   -.168E+02 0.161E+02 0.590E+01
   0.614E+02 -.115E+03 -.297E+03   -.410E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.204E+02
   -.317E+02 -.228E+03 0.318E+03   0.462E+02 0.233E+03 -.345E+03   -.145E+02 -.507E+01 0.265E+02
   0.180E+03 0.697E+02 -.914E+00   -.173E+03 -.408E+02 0.121E+02   -.709E+01 -.291E+02 -.113E+02
   0.633E+02 -.131E+03 -.296E+03   -.410E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.194E+02
   -.651E+02 -.138E+03 0.204E+03   0.888E+02 0.119E+03 -.216E+03   -.238E+02 0.193E+02 0.124E+02
   0.538E+02 -.223E+03 -.211E+03   -.258E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.736E+01
   0.229E+03 -.237E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.631E+01
   -.211E+03 0.377E+02 -.370E+03   0.218E+03 -.518E+02 0.399E+03   -.649E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.832E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.133E+03 0.377E+03   0.289E+02 -.727E+01 -.186E+02
   0.109E+02 0.950E+02 0.242E+03   -.349E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.397E+03   -.134E+03 -.147E+03 0.423E+03   0.223E+02 -.979E+01 -.268E+02
   -.851E+02 0.307E+02 0.145E+03   0.643E+02 -.360E+02 -.147E+03   0.209E+02 0.532E+01 0.270E+01
   0.767E+02 0.114E+03 -.307E+03   -.923E+02 -.999E+02 0.331E+03   0.157E+02 -.146E+02 -.241E+02
   0.613E+02 0.174E+03 0.470E+03   -.639E+02 -.183E+03 -.496E+03   0.256E+01 0.849E+01 0.256E+02
   -.156E+03 -.768E+02 -.221E+03   0.155E+03 0.746E+02 0.242E+03   0.195E+01 0.221E+01 -.207E+02
   -.552E+02 -.179E+03 -.126E+03   0.509E+02 0.181E+03 0.136E+03   0.424E+01 -.230E+01 -.100E+02
   0.305E+03 0.997E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.469E+01
   -.280E+02 0.481E+03 -.465E+02   0.416E+02 -.509E+03 0.594E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.417E+01
   0.337E+03 0.339E+02 0.107E+03   -.359E+03 -.596E+02 -.104E+03   0.226E+02 0.258E+02 -.295E+01
   0.450E+02 0.420E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.332E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.978E+01 -.307E+02
   -.133E+03 0.382E+03 0.280E+02   0.160E+03 -.400E+03 -.196E+02   -.277E+02 0.188E+02 -.845E+01
   0.885E+02 -.392E+03 0.173E+02   -.113E+03 0.406E+03 -.363E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.740E+02 -.351E+02   0.382E+03 -.602E+02 0.240E+02   -.244E+02 -.139E+02 0.112E+02
   0.226E+03 -.312E+03 -.648E+02   -.263E+03 0.323E+03 0.642E+02   0.369E+02 -.117E+02 0.597E+00
   0.928E+02 -.373E+03 0.272E+02   -.119E+03 0.387E+03 -.446E+02   0.263E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.171E+02 -.150E+02
   -.300E+03 -.708E+02 -.894E+02   0.324E+03 0.932E+02 0.824E+02   -.234E+02 -.224E+02 0.701E+01
   0.355E+03 0.301E+03 -.127E+02   -.365E+03 -.326E+03 -.168E+01   0.102E+02 0.252E+02 0.144E+02
   0.430E+02 0.243E+03 0.804E+02   -.404E+02 -.251E+03 -.867E+02   -.261E+01 0.807E+01 0.640E+01
   0.451E+02 0.170E+03 0.173E+03   -.653E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.419E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.100E+02 -.832E+01 -.719E+01
   -.680E+02 -.344E+03 -.396E+03   0.710E+02 0.359E+03 0.415E+03   -.301E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.166E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.955E+02 -.232E+03 -.374E+03   0.114E+02 0.973E+01 0.296E+02
   0.549E+02 -.304E+03 0.187E+03   -.370E+02 0.295E+03 -.188E+03   -.180E+02 0.894E+01 0.969E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.127E+02 0.370E+01 -.290E+02
   0.442E+02 0.400E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.313E+01 0.186E+02 0.144E+02
   0.188E+03 0.835E+02 -.243E+03   -.207E+03 -.925E+02 0.274E+03   0.189E+02 0.901E+01 -.307E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.118E+03 -.370E+03   -.163E+02 0.190E+02 0.256E+02
   -.366E+03 -.853E+02 0.437E+03   0.385E+03 0.851E+02 -.460E+03   -.187E+02 0.274E+00 0.236E+02
   -.519E+02 -.152E+03 -.365E+03   0.749E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.298E+02
   0.870E+02 0.263E+03 0.466E+03   -.933E+02 -.275E+03 -.490E+03   0.631E+01 0.116E+02 0.244E+02
   0.204E+03 -.686E+02 0.278E+03   -.196E+03 0.923E+02 -.293E+03   -.808E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.213E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.765E+02 -.374E+03   0.775E+00 -.273E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.763E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.382E+02 -.334E+03   0.135E+03 0.189E+02 0.358E+03   0.105E+02 0.193E+02 -.242E+02
   -.226E+03 0.824E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.639E+00 0.274E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.209E+02 -.173E+02 0.896E+01
   0.163E+03 -.490E+03 0.479E+02   -.168E+03 0.514E+03 -.515E+02   0.467E+01 -.245E+02 0.356E+01
   0.663E+02 0.197E+03 -.202E+03   -.628E+02 -.199E+03 0.197E+03   -.357E+01 0.176E+01 0.497E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.208E+03   -.311E+02 -.223E+02 0.551E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.759E+01 -.666E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.618E+02   0.164E+02 0.173E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.347E+02 0.307E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.442E+02 -.412E+02   0.383E+03 0.586E+02 0.149E+02   -.205E+02 -.144E+02 0.264E+02
   0.505E+02 -.104E+03 -.278E+02   -.514E+02 0.101E+03 -.111E+01   0.840E+00 0.269E+01 0.290E+02
   0.347E+03 0.575E+02 0.785E+01   -.364E+03 -.705E+02 0.199E+02   0.175E+02 0.130E+02 -.278E+02
   -.764E+02 0.356E+03 0.168E+02   0.796E+02 -.376E+03 0.940E+01   -.325E+01 0.206E+02 -.263E+02
   0.213E+03 0.277E+02 0.210E+03   -.216E+03 -.262E+02 -.206E+03   0.325E+01 -.147E+01 -.324E+01
   0.329E+03 0.237E+02 0.279E+02   -.360E+03 -.328E+02 -.324E+02   0.316E+02 0.913E+01 0.454E+01
   -.272E+03 0.295E+03 -.857E+02   0.284E+03 -.307E+03 0.941E+02   -.122E+02 0.113E+02 -.843E+01
   -.149E+03 0.480E+03 -.378E+02   0.155E+03 -.507E+03 0.434E+02   -.612E+01 0.266E+02 -.567E+01
   -.107E+03 -.257E+03 0.179E+02   0.119E+03 0.259E+03 0.782E+01   -.120E+02 -.156E+01 -.257E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.888E+02   -.211E+02 -.131E+02 -.203E+02
   -.972E+01 -.452E+02 -.105E+03   0.214E+01 0.362E+02 0.108E+03   0.761E+01 0.904E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.153E+01 0.329E+02   0.116E-12 -.117E-11 0.141E-11   -.996E+01 0.186E+01 -.329E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15838      8.30526      8.62193         0.009582     -0.008787     -0.006976
     -1.41522      5.16253      7.84353        -0.015736      0.009635      0.014124
     12.11625      2.85567      1.57680        -0.009479     -0.003798     -0.001082
      2.56342      7.76162      6.29324         0.023400      0.009683     -0.010447
      3.89377      3.91861      6.24960         0.003548     -0.010329      0.009348
     -1.23645     10.41456     10.97343        -0.007345      0.002863     -0.006545
      8.48144      6.60269      3.28523         0.010502      0.004443     -0.002005
      8.38624      1.46313      3.33695         0.008309     -0.003063      0.013377
      8.53926      9.02089     13.03797        -0.001262      0.001220     -0.000786
     -3.71537     11.50396     12.77683        -0.006780      0.000356     -0.002035
      5.50221      8.70969     13.12129         0.011470     -0.004953     -0.000075
     -5.19517      9.07325      1.76927         0.017809     -0.009066      0.004738
      1.67360      2.82203      1.54303        -0.001546     -0.019854     -0.011574
     -1.29434      2.64994     12.73749        -0.006495      0.005391     -0.004447
      9.94296      4.10196      3.51611         0.007683     -0.000052     -0.009163
      5.40831      1.40769      3.00678         0.004519      0.003378     -0.000158
      1.78658      5.17141     10.89322         0.005428     -0.011108     -0.010975
      8.49318      1.23516      6.29967         0.011371     -0.008697      0.000628
     -1.33655     10.44555      7.95783         0.010594     -0.001719      0.006435
      5.52694      6.66454      3.19343        -0.000193     -0.000520     -0.003949
      1.79276     10.39733     11.22395         0.010410      0.005586     -0.004326
     -2.72080      7.78908     10.94012        -0.004456     -0.003092      0.009921
      8.40239      6.47290      6.51494        -0.003076     -0.003969      0.007651
     -1.28276      5.12484     11.00455         0.004290      0.011920     -0.006185
      5.40543      1.35917      6.24972         0.007412      0.004761      0.000076
      5.40933      6.46042      6.42393        -0.005162     -0.007279      0.007292
     -2.97745      7.71870      7.81572        -0.001987     -0.001808      0.010057
      3.84737      4.12428      3.07196         0.001519     -0.014321      0.002922
      3.40834      7.84583     11.40761        -0.010431     -0.009459     -0.006358
     10.02931      3.98170      6.61770        -0.001998     -0.017087     -0.011749
      3.03790      0.11536      1.74548         0.003652     -0.007079     -0.005820
      1.56235      5.11910      7.73339        -0.006948     -0.006065      0.002641
      1.75805     10.28962      7.98771        -0.007563      0.006839     -0.032751
      1.95836      2.74900     12.75345         0.005682      0.005078     -0.012102
      5.32568      9.28456      1.92744         0.025870      0.006722      0.010125
      4.22016     11.58158     12.74399         0.020029     -0.001921      0.011158
     10.71062      0.27114      1.52135        -0.002982      0.019207      0.017808
     11.97352      1.09875      1.50023        -0.003858      0.001416      0.000249
     -1.34914      8.79856     10.74295        -0.005761      0.003387     -0.012267
      0.14875      5.46034     11.40362        -0.014058      0.003901     -0.003109
     -1.95371      6.58966      7.30769        -0.008352      0.004337      0.006645
      2.03174      6.55839      7.51982        -0.007661     -0.013726     -0.006724
      6.82001      1.70257      6.70200        -0.011625      0.007924     -0.017668
      5.05897     10.34620     12.59781        -0.021292      0.009559      0.011874
      6.72769      9.78939      2.08588        -0.011231      0.000739      0.004384
     -5.12800     10.48586     12.69808         0.000226     -0.000246     -0.001971
      8.59813      3.01114      3.62148         0.009047     -0.007939      0.002801
      4.84133      5.07629      6.91303        -0.023435      0.011362      0.009463
      4.75646      3.01173      2.60119        -0.003726      0.007557      0.001478
      2.27387      8.79791     11.77433        -0.015419      0.019127     -0.008131
      0.33797      9.94635      7.58135        -0.000288      0.004547      0.019365
      9.03142      4.97200      7.22177        -0.005422      0.012162      0.001602
      0.43586      2.60521     12.69168        -0.006171     -0.001646      0.004854
      2.25629      1.34439      2.22608         0.021709      0.006575     -0.007907
      7.04674      6.43041      2.51994         0.004914      0.000482      0.005179
     11.24671      3.24541      2.82005         0.028150     -0.003230     -0.012376
     -2.37372     10.90937     11.96137        -0.008347     -0.007113     -0.008756
     -1.70922      3.73081     11.41270         0.000775     -0.007411      0.003414
     11.33998      4.07615      7.51775         0.001329      0.001063      0.009664
      4.35818      7.53017      6.88148         0.005777     -0.011121     -0.015563
     -1.77870     11.68221      6.77574        -0.007204      0.004037     -0.005796
      4.27448      7.54590     12.62357         0.002270     -0.007045      0.006332
      4.88769      8.30126      2.99674         0.001951      0.010290      0.001431
      4.43691      0.15299      2.36082         0.010005     -0.005489     -0.010984
     -4.22499      7.59226      6.95824        -0.018197     -0.011222      0.000754
      2.41800      3.90685     11.84922         0.010223     -0.006538      0.012641
      2.41478      4.00263      2.62386        -0.002570      0.005421     -0.016338
      2.95478     11.54093     11.92601        -0.018491     -0.000625      0.007256
      8.91224      8.13749      3.14646         0.001121     -0.004033     -0.004507
      2.27710     11.53762      7.31028        -0.017515     -0.026454      0.029118
      2.37659      4.14524      6.83516         0.014642      0.004117     -0.000670
     -4.03593      8.21694     11.89381        -0.013210      0.005300      0.009686
      9.55327      0.88707      2.23505         0.026051     -0.008643      0.003959
     -0.00110      2.95079      1.62691         0.012319      0.004611     -0.006394
      0.20834     10.79735     11.58259         0.009226      0.009479      0.006879
     -2.24375      6.16467     11.47898         0.010044     -0.010889     -0.005260
      0.10497      4.96079      7.22409        -0.013727      0.013401      0.007453
      2.64628      9.05704      7.47826        -0.012971     -0.002591     -0.003898
      4.44427      2.50868      6.79960        -0.007565     -0.011607     -0.003280
      7.09098      8.39273     12.69595         0.000694      0.001720     -0.002034
      4.32363     10.53399      2.17791         0.004178     -0.000278     -0.004569
      2.59762      1.49065     12.21852         0.005239     -0.005409      0.011133
      9.58561      5.57808      2.74840        -0.002328      0.014605      0.001009
      6.71199      6.71312      7.13479         0.005684     -0.003273     -0.004203
      7.02835      1.15273      2.57791        -0.005984     -0.000106      0.006926
     -2.30380      9.04101      7.54628        -0.013377     -0.017262      0.002381
      2.81238      6.55522     10.83322         0.006676      0.007362      0.006791
      4.35434      5.48785      2.68136         0.004223     -0.000149     -0.003403
     11.69083      1.21695     12.54637        -0.012049      0.003262      0.002805
     -4.35780     10.51580      2.20843         0.004515      0.017869      0.001890
      9.54202      2.55619      6.77547         0.009726      0.014832     -0.002364
     11.74002      3.30277     14.41488        -0.005224     -0.006117     -0.008626
     -1.40636     11.10412      9.50442        -0.013388     -0.000791      0.010959
     -1.27220      5.11892      9.42705         0.004274      0.004830     -0.002501
      4.34516      8.50739     10.37509        -0.001427      0.010594      0.025440
      5.24672      1.39748      4.75841        -0.005125     -0.005934     -0.006680
      4.99031      8.76043      0.55930        -0.001908     -0.012342     -0.006731
      3.16887      0.13497      0.23896        -0.000575     -0.002037     -0.006676
     10.46554      4.35349      5.22954         0.003617     -0.013138      0.001523
      5.41458      6.45547      4.94001        -0.005346      0.003268     -0.001714
     -3.28048      7.43008      9.26106        -0.007444      0.002069     -0.013659
      1.68470      4.69565      9.16734        -0.006155     -0.001759     -0.009389
      3.82369      4.05285      4.66678        -0.002107      0.006124      0.004512
      3.69755     11.59586     14.29170         0.006325     -0.000673     -0.006093
     -4.92325      8.59345      0.14997        -0.001195      0.007049     -0.005396
      8.60592      0.63600      4.70068         0.006271     -0.013128     -0.003270
      2.04053     10.34444      9.46445        -0.010171      0.025791      0.031733
      2.39738      3.07365     14.18325         0.014168      0.004110     -0.016189
      8.21957      6.28290      4.86444        -0.003107      0.012627      0.002719
 -----------------------------------------------------------------------------------
    total drift:                                0.260882      0.328525      0.036608


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64423680 eV

  energy  without entropy=    -1001.61714039  energy(sigma->0) =    -1001.63068859
 
 d Force = 0.1105395E-04[ 0.842E-05, 0.137E-04]  d Energy = 0.5999900E-05 0.505E-05
 d Force = 0.5846271E-01[ 0.584E-01, 0.585E-01]  d Ewald  = 0.5035177E-01 0.811E-02


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


    POTLOK:  cpu time      2.5170: real time      2.5235


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


 stress matrix after NEB project (eV)
      0.02547      0.03610      0.08846
      0.03832     -0.02762      0.00110
      0.08703      0.00216      0.06185
  FORCES: max atom, RMS     0.043063    0.016730
  FORCE total and by dimension    0.174663    0.032751
  Stress total and by dimension    0.153017    0.088459


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


    WAVPRE:  cpu time      0.0193: real time      0.0196
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0030: real time      0.0030

 real space projection operators:
  total allocation   :      44967.32 KBytes
  max/ min on nodes  :       1717.66        999.24

    ORTHCH:  cpu time      0.1753: real time      0.1757
    POTLOK:  cpu time      2.5594: real time      2.5662
    EDDIAG:  cpu time      0.5273: real time      0.5290
     LOOP+:  cpu time     75.1953: real time     75.4066


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.9263: real time      2.9333
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9342: real time      2.9411

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) :-0.7896291E-05  (-0.4362114E-05)
 number of electron     771.0000061 magnetization      -0.2233979
 augmentation part      164.0075235 magnetization      -0.3006288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.51606748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88786978
  PAW double counting   =     84593.57281999   -92029.28393006
  entropy T*S    EENTRO =        -0.02723988
  eigenvalues    EBANDS =    -21700.80412699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424472 eV

  energy without entropy =    -1001.61700485  energy(sigma->0) =    -1001.63062478


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




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


    TRIAL :  cpu time      3.0618: real time      3.0690
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0633: real time      3.0708

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3210007E-06  (-0.3208327E-06)
 number of electron     771.0000061 magnetization      -0.2233979
 augmentation part      164.0075235 magnetization      -0.3006288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.51606748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88786978
  PAW double counting   =     84593.57281999   -92029.28393006
  entropy T*S    EENTRO =        -0.02723988
  eigenvalues    EBANDS =    -21700.80412731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424504 eV

  energy without entropy =    -1001.61700517  energy(sigma->0) =    -1001.63062511


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




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


    TRIAL :  cpu time      2.3735: real time      2.3791
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.3751: real time      2.3809

 eigenvalue-minimisations  :  2110
 total energy-change (2. order) :-0.1487206E-07  (-0.1532607E-07)
 number of electron     771.0000061 magnetization      -0.2233979
 augmentation part      164.0075235 magnetization      -0.3006288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.51606748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88786978
  PAW double counting   =     84593.57281999   -92029.28393006
  entropy T*S    EENTRO =        -0.02723988
  eigenvalues    EBANDS =    -21700.80412733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424506 eV

  energy without entropy =    -1001.61700518  energy(sigma->0) =    -1001.63062512


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      2.0611: real time      2.0659
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0629: real time      2.0678

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3885361E-08  (-0.2536825E-08)
 number of electron     771.0000061 magnetization      -0.2233979
 augmentation part      164.0075235 magnetization      -0.3006288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.51606748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88786978
  PAW double counting   =     84593.57281999   -92029.28393006
  entropy T*S    EENTRO =        -0.02723988
  eigenvalues    EBANDS =    -21700.80412733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424506 eV

  energy without entropy =    -1001.61700519  energy(sigma->0) =    -1001.63062512


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9077: real time      1.9122
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      2.0632: real time      2.0684

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.5820766E-10  (-0.1255574E-08)
 number of electron     771.0000061 magnetization      -0.2085939
 augmentation part      164.0112060 magnetization      -0.2952729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.51606748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88786978
  PAW double counting   =     84593.57281999   -92029.28393006
  entropy T*S    EENTRO =        -0.02723988
  eigenvalues    EBANDS =    -21700.80412733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424506 eV

  energy without entropy =    -1001.61700519  energy(sigma->0) =    -1001.63062512


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4849
    SETDIJ:  cpu time      1.9919: real time      1.9966
    TRIAL :  cpu time      1.9277: real time      1.9328
    CORREC:  cpu time      3.3973: real time      3.4063
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.9578: real time      7.9783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5463946E-03  (-0.4182711E-03)
 number of electron     771.0000061 magnetization      -0.2173479
 augmentation part      164.0070616 magnetization      -0.2982644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64356.94875518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92013519
  PAW double counting   =     84595.12521012   -92031.04333235
  entropy T*S    EENTRO =        -0.02715626
  eigenvalues    EBANDS =    -21699.19614649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64369867 eV

  energy without entropy =    -1001.61654241  energy(sigma->0) =    -1001.63012054


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




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


    POTLOK:  cpu time      0.4955: real time      0.4969
    SETDIJ:  cpu time      2.0737: real time      2.0791
    TRIAL :  cpu time      1.9304: real time      1.9358
    CORREC:  cpu time      3.4470: real time      3.4579
    CHARGE:  cpu time      0.1879: real time      0.1885
    --------------------------------------------
      LOOP:  cpu time      8.1353: real time      8.1597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4176833E-03  (-0.1182403E-03)
 number of electron     771.0000061 magnetization      -0.2238708
 augmentation part      164.0084324 magnetization      -0.3006294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.71290844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88800250
  PAW double counting   =     84593.44150355   -92028.98686369
  entropy T*S    EENTRO =        -0.02709166
  eigenvalues    EBANDS =    -21700.77312392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64411635 eV

  energy without entropy =    -1001.61702469  energy(sigma->0) =    -1001.63057052


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4877
    SETDIJ:  cpu time      2.0802: real time      2.0851
    TRIAL :  cpu time      1.9127: real time      1.9178
    CORREC:  cpu time      3.7271: real time      3.7369
    CHARGE:  cpu time      0.1653: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      8.3688: real time      8.3946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136087E-03  (-0.2046530E-05)
 number of electron     771.0000061 magnetization      -0.2232082
 augmentation part      164.0084948 magnetization      -0.3004569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.58697912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89495006
  PAW double counting   =     84592.97695175   -92028.69848875
  entropy T*S    EENTRO =        -0.02709831
  eigenvalues    EBANDS =    -21700.73000216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422996 eV

  energy without entropy =    -1001.61713165  energy(sigma->0) =    -1001.63068080


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4678: real time      0.4690
    SETDIJ:  cpu time      2.0728: real time      2.0782
    TRIAL :  cpu time      1.9107: real time      1.9161
    CORREC:  cpu time      3.4552: real time      3.4648
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      8.0591: real time      8.0813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115077E-05  (-0.5490678E-06)
 number of electron     771.0000061 magnetization      -0.2230335
 augmentation part      164.0083517 magnetization      -0.3004194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.63683487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89540809
  PAW double counting   =     84593.08943008   -92028.81806599
  entropy T*S    EENTRO =        -0.02710006
  eigenvalues    EBANDS =    -21700.67350099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423207 eV

  energy without entropy =    -1001.61713201  energy(sigma->0) =    -1001.63068204


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4551
    SETDIJ:  cpu time      2.0734: real time      2.0788
    TRIAL :  cpu time      1.9422: real time      1.9477
    CORREC:  cpu time      3.0384: real time      3.0463
    CHARGE:  cpu time      0.1848: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      7.6940: real time      7.7143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5361653E-06  ( 0.6869772E-07)
 number of electron     771.0000061 magnetization      -0.2229917
 augmentation part      164.0083141 magnetization      -0.3004119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.62080850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89430391
  PAW double counting   =     84593.10409493   -92028.82034026
  entropy T*S    EENTRO =        -0.02710048
  eigenvalues    EBANDS =    -21700.70081255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423261 eV

  energy without entropy =    -1001.61713213  energy(sigma->0) =    -1001.63068237


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4566
    SETDIJ:  cpu time      2.0726: real time      2.0780
    TRIAL :  cpu time      1.9499: real time      1.9554
    CORREC:  cpu time      2.9889: real time      2.9968
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.6210: real time      7.6415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4308240E-06  ( 0.2675712E-07)
 number of electron     771.0000061 magnetization      -0.2230072
 augmentation part      164.0083245 magnetization      -0.3004166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.61541573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89391956
  PAW double counting   =     84593.11712002   -92028.83159528
  entropy T*S    EENTRO =        -0.02710032
  eigenvalues    EBANDS =    -21700.70759104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423304 eV

  energy without entropy =    -1001.61713272  energy(sigma->0) =    -1001.63068288


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4547
    SETDIJ:  cpu time      2.0727: real time      2.0781
    TRIAL :  cpu time      1.9136: real time      1.9191
    CORREC:  cpu time      3.0014: real time      3.0092
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.6041: real time      7.6251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4123867E-06  ( 0.1741572E-07)
 number of electron     771.0000061 magnetization      -0.2230387
 augmentation part      164.0083079 magnetization      -0.3004287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.61558576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89389631
  PAW double counting   =     84593.12667415   -92028.84370578
  entropy T*S    EENTRO =        -0.02710001
  eigenvalues    EBANDS =    -21700.70484196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423345 eV

  energy without entropy =    -1001.61713345  energy(sigma->0) =    -1001.63068345


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4769: real time      0.4780
    SETDIJ:  cpu time      2.0826: real time      2.0880
    TRIAL :  cpu time      1.9527: real time      1.9582
    CORREC:  cpu time      2.9899: real time      2.9978
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6551: real time      7.6757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3313180E-06  ( 0.1379776E-07)
 number of electron     771.0000061 magnetization      -0.2230460
 augmentation part      164.0083016 magnetization      -0.3004324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.61013434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89368697
  PAW double counting   =     84593.12893533   -92028.84576090
  entropy T*S    EENTRO =        -0.02709993
  eigenvalues    EBANDS =    -21700.71029075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423379 eV

  energy without entropy =    -1001.61713385  energy(sigma->0) =    -1001.63068382


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4734
    SETDIJ:  cpu time      2.0849: real time      2.0903
    TRIAL :  cpu time      2.0007: real time      2.0064
    CORREC:  cpu time      2.9977: real time      3.0056
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.7111: real time      7.7323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2833694E-06  ( 0.1238363E-07)
 number of electron     771.0000061 magnetization      -0.2230565
 augmentation part      164.0082919 magnetization      -0.3004373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.60796610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89356626
  PAW double counting   =     84593.13473971   -92028.85214271
  entropy T*S    EENTRO =        -0.02709983
  eigenvalues    EBANDS =    -21700.71176121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423407 eV

  energy without entropy =    -1001.61713424  energy(sigma->0) =    -1001.63068415


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4564
    SETDIJ:  cpu time      2.0723: real time      2.0794
    TRIAL :  cpu time      1.9355: real time      1.9409
    CORREC:  cpu time      2.9868: real time      2.9947
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6025: real time      7.6248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360903E-06  ( 0.1112981E-07)
 number of electron     771.0000061 magnetization      -0.2230628
 augmentation part      164.0082842 magnetization      -0.3004408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.60506242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89342806
  PAW double counting   =     84593.13882345   -92028.85636285
  entropy T*S    EENTRO =        -0.02709977
  eigenvalues    EBANDS =    -21700.71439063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423430 eV

  energy without entropy =    -1001.61713454  energy(sigma->0) =    -1001.63068442


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      2.0859: real time      2.0913
    TRIAL :  cpu time      1.9879: real time      1.9936
    CORREC:  cpu time      3.0492: real time      3.0571
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7374: real time      7.7580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2003944E-06  ( 0.1013462E-07)
 number of electron     771.0000061 magnetization      -0.2230687
 augmentation part      164.0082768 magnetization      -0.3004441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.60277924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89331133
  PAW double counting   =     84593.14299535   -92028.86074205
  entropy T*S    EENTRO =        -0.02709971
  eigenvalues    EBANDS =    -21700.71635005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423451 eV

  energy without entropy =    -1001.61713480  energy(sigma->0) =    -1001.63068465


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4625
    SETDIJ:  cpu time      2.0804: real time      2.0859
    TRIAL :  cpu time      1.9514: real time      1.9569
    CORREC:  cpu time      2.9846: real time      2.9924
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.6469: real time      7.6681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710141E-06  ( 0.9337995E-08)
 number of electron     771.0000061 magnetization      -0.2230736
 augmentation part      164.0082700 magnetization      -0.3004471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.60059951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89320224
  PAW double counting   =     84593.14666108   -92028.86455062
  entropy T*S    EENTRO =        -0.02709966
  eigenvalues    EBANDS =    -21700.71827808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423468 eV

  energy without entropy =    -1001.61713502  energy(sigma->0) =    -1001.63068485


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4621
    SETDIJ:  cpu time      2.0889: real time      2.0944
    TRIAL :  cpu time      2.1386: real time      2.1445
    CORREC:  cpu time      2.9766: real time      2.9844
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.8301: real time      7.8513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469452E-06  ( 0.8464065E-08)
 number of electron     771.0000061 magnetization      -0.2230779
 augmentation part      164.0082638 magnetization      -0.3004497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.59863112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89310313
  PAW double counting   =     84593.15005303   -92028.86807347
  entropy T*S    EENTRO =        -0.02709961
  eigenvalues    EBANDS =    -21700.72001665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423482 eV

  energy without entropy =    -1001.61713521  energy(sigma->0) =    -1001.63068502


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4760
    SETDIJ:  cpu time      2.0777: real time      2.0834
    TRIAL :  cpu time      1.9458: real time      1.9513
    CORREC:  cpu time      3.0011: real time      3.0089
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6523: real time      7.6731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292065E-06  ( 0.7785854E-08)
 number of electron     771.0000061 magnetization      -0.2230817
 augmentation part      164.0082581 magnetization      -0.3004522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.59681053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89301178
  PAW double counting   =     84593.15316305   -92028.87129591
  entropy T*S    EENTRO =        -0.02709958
  eigenvalues    EBANDS =    -21700.72163364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423495 eV

  energy without entropy =    -1001.61713538  energy(sigma->0) =    -1001.63068516


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      2.0684: real time      2.0739
    TRIAL :  cpu time      1.9905: real time      1.9962
    CORREC:  cpu time      3.0203: real time      3.0282
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6920: real time      7.7125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138105E-06  ( 0.7219383E-08)
 number of electron     771.0000061 magnetization      -0.2230850
 augmentation part      164.0082527 magnetization      -0.3004545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.59512740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89292742
  PAW double counting   =     84593.15604195   -92028.87427510
  entropy T*S    EENTRO =        -0.02709954
  eigenvalues    EBANDS =    -21700.72313227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423507 eV

  energy without entropy =    -1001.61713552  energy(sigma->0) =    -1001.63068529


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4543
    SETDIJ:  cpu time      2.0908: real time      2.0962
    TRIAL :  cpu time      1.9189: real time      1.9243
    CORREC:  cpu time      2.9697: real time      2.9775
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.5872: real time      7.6075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008011E-06  ( 0.6789349E-08)
 number of electron     771.0000061 magnetization      -0.2230880
 augmentation part      164.0082478 magnetization      -0.3004566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.59356197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89284911
  PAW double counting   =     84593.15871711   -92028.87704008
  entropy T*S    EENTRO =        -0.02709951
  eigenvalues    EBANDS =    -21700.72452971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423517 eV

  energy without entropy =    -1001.61713565  energy(sigma->0) =    -1001.63068541


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4617
    SETDIJ:  cpu time      2.0857: real time      2.0913
    TRIAL :  cpu time      2.0646: real time      2.0705
    CORREC:  cpu time      2.9689: real time      2.9767
    EDDIAG:  cpu time      0.5184: real time      0.5196
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      8.2489: real time      8.2713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8901407E-07  ( 0.6528240E-08)
 number of electron     771.0000061 magnetization      -0.2230907
 augmentation part      164.0082432 magnetization      -0.3004585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.44399187
  Ewald energy   TEWEN  =     -5297.19440356
  -Hartree energ DENC   =    -64355.59209992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89277615
  PAW double counting   =     84593.16121152   -92028.87961453
  entropy T*S    EENTRO =        -0.02709949
  eigenvalues    EBANDS =    -21700.72583888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423526 eV

  energy without entropy =    -1001.61713577  energy(sigma->0) =    -1001.63068551


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


  average scaling for gradient   0.4961


 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 -89.9112       2 -54.7180       3 -51.9019       4 -53.6889       5 -55.0449
       6 -50.7903       7 -50.7699       8 -52.0868       9 -50.8808      10-104.0458
      11-105.1757      12-104.1892      13-104.8975      14-105.4667      15-104.0369
      16-105.1904      17-106.1666      18-105.7908      19-105.4433      20-105.4164
      21-105.2802      22-104.4849      23-105.6457      24 -85.3131      25 -85.5142
      26 -86.2297      27 -85.3385      28 -85.3739      29 -84.7751      30 -85.2846
      31 -83.9315      32 -86.7306      33 -85.5470      34 -84.4085      35 -85.3663
      36 -85.5416      37 -86.3397      38-126.0810      39-123.0264      40-125.5234
      41-126.5585      42-126.8345      43-125.5881      44-125.3884      45-125.1402
      46-123.3075      47-123.4896      48-127.1891      49-125.3615      50-124.9866
      51-125.6184      52-125.3849      53-124.8252      54-124.3821      55-123.2658
      56-123.4483      57-122.7909      58-125.3638      59-126.4881      60-127.1250
      61-125.4502      62-124.9409      63-125.4278      64-124.3691      65-125.4192
      66-124.9401      67-125.1885      68-125.4451      69-122.7502      70-125.5506
      71-127.4244      72-123.0333      73-126.3083      74-123.6876      75-123.0630
      76-125.0161      77-127.2807      78-126.8331      79-126.7445      80-123.1448
      81-127.1119      82-124.3262      83-122.6927      84-126.1389      85-123.6690
      86-125.4608      87-125.4908      88-125.3767      89-125.5681      90-124.1571
      91-125.5285      92-123.7226      93-123.1488      94-126.6782      95-125.2388
      96-125.4806      97-125.3823      98-124.2451      99-124.9878     100-126.0646
     101-125.1263     102-126.4101     103-126.8321     104-127.0900     105-123.2426
     106-123.9192     107-125.5667     108-124.6575     109-123.3936
 
 
 
 E-fermi :  -1.3484     XC(G=0):  -6.7121     alpha+bet : -6.1648

 Fermi energy:        -1.3484114681

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9977      1.00000
      2    -140.6669      1.00000
      3    -139.6443      1.00000
      4    -138.0219      1.00000
      5    -137.8286      1.00000
      6    -136.8127      1.00000
      7    -136.7243      1.00000
      8    -136.6946      1.00000
      9    -116.9324      1.00000
     10    -106.9898      1.00000
     11    -106.6150      1.00000
     12    -106.4695      1.00000
     13    -106.2898      1.00000
     14    -106.2681      1.00000
     15    -106.2385      1.00000
     16    -106.1033      1.00000
     17    -106.0130      1.00000
     18    -105.9971      1.00000
     19    -105.7197      1.00000
     20    -105.3081      1.00000
     21    -105.0144      1.00000
     22    -104.8694      1.00000
     23    -104.8603      1.00000
     24     -95.2365      1.00000
     25     -95.2239      1.00000
     26     -95.1961      1.00000
     27     -94.9101      1.00000
     28     -94.8833      1.00000
     29     -94.8695      1.00000
     30     -93.9066      1.00000
     31     -93.8779      1.00000
     32     -93.7682      1.00000
     33     -92.3120      1.00000
     34     -92.2030      1.00000
     35     -92.1868      1.00000
     36     -92.1265      1.00000
     37     -92.0081      1.00000
     38     -91.9903      1.00000
     39     -91.0417      1.00000
     40     -91.0210      1.00000
     41     -91.0150      1.00000
     42     -90.9465      1.00000
     43     -90.9345      1.00000
     44     -90.9341      1.00000
     45     -90.9307      1.00000
     46     -90.9127      1.00000
     47     -90.8813      1.00000
     48     -72.8742      1.00000
     49     -72.8283      1.00000
     50     -72.7648      1.00000
     51     -66.7560      1.00000
     52     -66.7131      1.00000
     53     -66.6884      1.00000
     54     -66.3659      1.00000
     55     -66.3573      1.00000
     56     -66.3080      1.00000
     57     -66.2250      1.00000
     58     -66.2132      1.00000
     59     -66.1538      1.00000
     60     -66.0423      1.00000
     61     -66.0330      1.00000
     62     -66.0258      1.00000
     63     -66.0203      1.00000
     64     -66.0107      1.00000
     65     -65.9819      1.00000
     66     -65.9649      1.00000
     67     -65.9505      1.00000
     68     -65.9131      1.00000
     69     -65.8657      1.00000
     70     -65.8504      1.00000
     71     -65.7855      1.00000
     72     -65.7781      1.00000
     73     -65.7674      1.00000
     74     -65.7403      1.00000
     75     -65.7389      1.00000
     76     -65.7003      1.00000
     77     -65.6675      1.00000
     78     -65.4713      1.00000
     79     -65.4517      1.00000
     80     -65.4216      1.00000
     81     -65.0821      1.00000
     82     -65.0454      1.00000
     83     -64.9810      1.00000
     84     -64.7845      1.00000
     85     -64.7460      1.00000
     86     -64.6941      1.00000
     87     -64.6307      1.00000
     88     -64.6286      1.00000
     89     -64.5979      1.00000
     90     -64.5869      1.00000
     91     -64.5631      1.00000
     92     -64.5481      1.00000
     93     -26.0886      1.00000
     94     -25.9462      1.00000
     95     -25.6843      1.00000
     96     -25.0365      1.00000
     97     -24.9746      1.00000
     98     -24.8929      1.00000
     99     -24.8750      1.00000
    100     -24.7230      1.00000
    101     -24.6801      1.00000
    102     -24.5736      1.00000
    103     -24.2616      1.00000
    104     -24.1696      1.00000
    105     -24.1270      1.00000
    106     -23.8722      1.00000
    107     -23.6951      1.00000
    108     -23.5457      1.00000
    109     -23.4022      1.00000
    110     -23.3699      1.00000
    111     -23.1438      1.00000
    112     -23.1352      1.00000
    113     -23.1095      1.00000
    114     -23.0477      1.00000
    115     -23.0332      1.00000
    116     -23.0085      1.00000
    117     -22.8624      1.00000
    118     -22.8429      1.00000
    119     -22.7558      1.00000
    120     -22.6963      1.00000
    121     -22.6487      1.00000
    122     -22.3119      1.00000
    123     -22.2608      1.00000
    124     -22.2129      1.00000
    125     -22.1982      1.00000
    126     -22.1438      1.00000
    127     -22.1142      1.00000
    128     -22.0872      1.00000
    129     -22.0566      1.00000
    130     -22.0351      1.00000
    131     -21.9778      1.00000
    132     -21.9753      1.00000
    133     -21.9578      1.00000
    134     -21.9445      1.00000
    135     -21.9052      1.00000
    136     -21.8826      1.00000
    137     -21.7998      1.00000
    138     -21.7740      1.00000
    139     -21.5889      1.00000
    140     -21.4496      1.00000
    141     -21.4085      1.00000
    142     -21.2548      1.00000
    143     -21.1480      1.00000
    144     -20.9912      1.00000
    145     -20.9168      1.00000
    146     -20.8757      1.00000
    147     -20.8473      1.00000
    148     -20.7122      1.00000
    149     -20.5345      1.00000
    150     -20.4958      1.00000
    151     -20.3679      1.00000
    152     -20.0158      1.00000
    153     -19.9207      1.00000
    154     -19.8680      1.00000
    155     -19.6358      1.00000
    156     -19.4594      1.00000
    157     -19.3744      1.00000
    158     -19.3236      1.00000
    159     -19.2731      1.00000
    160     -19.2442      1.00000
    161     -19.1166      1.00000
    162     -19.1001      1.00000
    163     -18.9758      1.00000
    164     -18.9573      1.00000
    165     -14.5832      1.00000
    166     -14.3616      1.00000
    167     -13.6787      1.00000
    168     -13.2997      1.00000
    169     -13.0093      1.00000
    170     -12.7987      1.00000
    171     -12.4952      1.00000
    172     -12.3917      1.00000
    173     -12.2589      1.00000
    174     -12.0898      1.00000
    175     -11.6248      1.00000
    176     -11.4902      1.00000
    177     -11.4034      1.00000
    178     -11.1529      1.00000
    179     -11.0210      1.00000
    180     -10.8910      1.00000
    181     -10.8058      1.00000
    182     -10.6659      1.00000
    183     -10.5948      1.00000
    184     -10.4959      1.00000
    185     -10.3979      1.00000
    186     -10.2025      1.00000
    187     -10.1384      1.00000
    188     -10.0717      1.00000
    189     -10.0129      1.00000
    190      -9.9992      1.00000
    191      -9.8542      1.00000
    192      -9.7256      1.00000
    193      -9.5154      1.00000
    194      -9.4935      1.00000
    195      -9.4208      1.00000
    196      -9.3536      1.00000
    197      -9.3337      1.00000
    198      -9.2043      1.00000
    199      -9.1095      1.00000
    200      -9.0546      1.00000
    201      -9.0088      1.00000
    202      -8.9850      1.00000
    203      -8.9083      1.00000
    204      -8.8684      1.00000
    205      -8.8084      1.00000
    206      -8.7367      1.00000
    207      -8.6607      1.00000
    208      -8.6492      1.00000
    209      -8.5978      1.00000
    210      -8.5732      1.00000
    211      -8.4721      1.00000
    212      -8.4526      1.00000
    213      -8.3946      1.00000
    214      -8.2856      1.00000
    215      -8.1418      1.00000
    216      -8.0862      1.00000
    217      -8.0540      1.00000
    218      -8.0230      1.00000
    219      -7.9683      1.00000
    220      -7.9357      1.00000
    221      -7.8649      1.00000
    222      -7.8084      1.00000
    223      -7.7551      1.00000
    224      -7.6751      1.00000
    225      -7.6695      1.00000
    226      -7.6568      1.00000
    227      -7.5626      1.00000
    228      -7.4969      1.00000
    229      -7.4023      1.00000
    230      -7.3850      1.00000
    231      -7.3695      1.00000
    232      -7.2647      1.00000
    233      -7.2155      1.00000
    234      -7.1821      1.00000
    235      -7.0895      1.00000
    236      -6.9625      1.00000
    237      -6.9336      1.00000
    238      -6.8573      1.00000
    239      -6.7837      1.00000
    240      -6.7185      1.00000
    241      -6.6676      1.00000
    242      -6.5652      1.00000
    243      -6.5471      1.00000
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    245      -6.4830      1.00000
    246      -6.4316      1.00000
    247      -6.3817      1.00000
    248      -6.2981      1.00000
    249      -6.2705      1.00000
    250      -6.2470      1.00000
    251      -6.2154      1.00000
    252      -6.1917      1.00000
    253      -6.1640      1.00000
    254      -6.1459      1.00000
    255      -6.1182      1.00000
    256      -6.1001      1.00000
    257      -6.0746      1.00000
    258      -6.0427      1.00000
    259      -6.0314      1.00000
    260      -5.9932      1.00000
    261      -5.9715      1.00000
    262      -5.9012      1.00000
    263      -5.8692      1.00000
    264      -5.8540      1.00000
    265      -5.8441      1.00000
    266      -5.8326      1.00000
    267      -5.8033      1.00000
    268      -5.7861      1.00000
    269      -5.7384      1.00000
    270      -5.7192      1.00000
    271      -5.6789      1.00000
    272      -5.6466      1.00000
    273      -5.6329      1.00000
    274      -5.6070      1.00000
    275      -5.5759      1.00000
    276      -5.5729      1.00000
    277      -5.5417      1.00000
    278      -5.5276      1.00000
    279      -5.4910      1.00000
    280      -5.4747      1.00000
    281      -5.4496      1.00000
    282      -5.4360      1.00000
    283      -5.4294      1.00000
    284      -5.3913      1.00000
    285      -5.3683      1.00000
    286      -5.3511      1.00000
    287      -5.3469      1.00000
    288      -5.3013      1.00000
    289      -5.2723      1.00000
    290      -5.2455      1.00000
    291      -5.2214      1.00000
    292      -5.1791      1.00000
    293      -5.1369      1.00000
    294      -5.0683      1.00000
    295      -5.0529      1.00000
    296      -5.0249      1.00000
    297      -4.9924      1.00000
    298      -4.9582      1.00000
    299      -4.9440      1.00000
    300      -4.9380      1.00000
    301      -4.8532      1.00000
    302      -4.8024      1.00000
    303      -4.7865      1.00000
    304      -4.7389      1.00000
    305      -4.7004      1.00000
    306      -4.6665      1.00000
    307      -4.5698      1.00000
    308      -4.5559      1.00000
    309      -4.5351      1.00000
    310      -4.5197      1.00000
    311      -4.4415      1.00000
    312      -4.4139      1.00000
    313      -4.3935      1.00000
    314      -4.3875      1.00000
    315      -4.3551      1.00000
    316      -4.2807      1.00000
    317      -4.2575      1.00000
    318      -4.2283      1.00000
    319      -4.1988      1.00000
    320      -4.1777      1.00000
    321      -4.1588      1.00000
    322      -4.1299      1.00000
    323      -4.0894      1.00000
    324      -4.0676      1.00000
    325      -4.0576      1.00000
    326      -4.0124      1.00000
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    338      -3.6896      1.00000
    339      -3.6452      1.00000
    340      -3.6393      1.00000
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    360      -2.9648      1.00000
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    362      -2.9005      1.00000
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    364      -2.8452      1.00000
    365      -2.8295      1.00000
    366      -2.8168      1.00000
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    386      -1.3374      0.38845
    387       2.8825      0.00000
    388       3.2305      0.00000
    389       3.4109      0.00000
    390       3.9459      0.00000
    391       4.3138      0.00000
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    411       6.0094      0.00000
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    413       6.0983      0.00000
    414       6.1591      0.00000
    415       6.1693      0.00000
    416       6.1942      0.00000
    417       6.2033      0.00000
    418       6.2669      0.00000
    419       6.3433      0.00000
    420       6.3870      0.00000
    421       6.4778      0.00000
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    450       7.5594      0.00000
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    478       8.3755      0.00000
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    480       8.4368      0.00000
    481       8.4755      0.00000
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    518       9.7203      0.00000
    519       9.7455      0.00000
    520       9.7481      0.00000
 Fermi energy:        -1.3484114681

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9977      1.00000
      2    -140.6668      1.00000
      3    -139.6454      1.00000
      4    -138.0220      1.00000
      5    -137.8286      1.00000
      6    -136.8147      1.00000
      7    -136.7244      1.00000
      8    -136.6947      1.00000
      9    -117.6705      1.00000
     10    -106.9898      1.00000
     11    -106.6150      1.00000
     12    -106.4695      1.00000
     13    -106.2898      1.00000
     14    -106.2681      1.00000
     15    -106.2385      1.00000
     16    -106.1033      1.00000
     17    -106.0130      1.00000
     18    -105.9971      1.00000
     19    -105.7197      1.00000
     20    -105.3082      1.00000
     21    -105.0146      1.00000
     22    -104.8698      1.00000
     23    -104.8603      1.00000
     24     -95.2365      1.00000
     25     -95.2239      1.00000
     26     -95.1961      1.00000
     27     -94.9101      1.00000
     28     -94.8833      1.00000
     29     -94.8695      1.00000
     30     -93.9078      1.00000
     31     -93.8790      1.00000
     32     -93.7707      1.00000
     33     -92.3120      1.00000
     34     -92.2030      1.00000
     35     -92.1868      1.00000
     36     -92.1265      1.00000
     37     -92.0081      1.00000
     38     -91.9903      1.00000
     39     -91.0446      1.00000
     40     -91.0238      1.00000
     41     -91.0180      1.00000
     42     -90.9466      1.00000
     43     -90.9346      1.00000
     44     -90.9342      1.00000
     45     -90.9308      1.00000
     46     -90.9129      1.00000
     47     -90.8815      1.00000
     48     -73.9484      1.00000
     49     -73.6516      1.00000
     50     -73.0158      1.00000
     51     -66.7560      1.00000
     52     -66.7131      1.00000
     53     -66.6884      1.00000
     54     -66.3659      1.00000
     55     -66.3573      1.00000
     56     -66.3080      1.00000
     57     -66.2250      1.00000
     58     -66.2132      1.00000
     59     -66.1538      1.00000
     60     -66.0423      1.00000
     61     -66.0330      1.00000
     62     -66.0258      1.00000
     63     -66.0203      1.00000
     64     -66.0107      1.00000
     65     -65.9819      1.00000
     66     -65.9649      1.00000
     67     -65.9505      1.00000
     68     -65.9131      1.00000
     69     -65.8656      1.00000
     70     -65.8504      1.00000
     71     -65.7854      1.00000
     72     -65.7780      1.00000
     73     -65.7674      1.00000
     74     -65.7404      1.00000
     75     -65.7389      1.00000
     76     -65.7003      1.00000
     77     -65.6675      1.00000
     78     -65.4713      1.00000
     79     -65.4517      1.00000
     80     -65.4216      1.00000
     81     -65.0822      1.00000
     82     -65.0455      1.00000
     83     -64.9812      1.00000
     84     -64.7848      1.00000
     85     -64.7465      1.00000
     86     -64.6943      1.00000
     87     -64.6314      1.00000
     88     -64.6286      1.00000
     89     -64.5984      1.00000
     90     -64.5869      1.00000
     91     -64.5637      1.00000
     92     -64.5480      1.00000
     93     -26.0897      1.00000
     94     -25.9462      1.00000
     95     -25.6904      1.00000
     96     -25.0377      1.00000
     97     -24.9759      1.00000
     98     -24.9153      1.00000
     99     -24.8770      1.00000
    100     -24.7236      1.00000
    101     -24.6800      1.00000
    102     -24.5736      1.00000
    103     -24.2670      1.00000
    104     -24.1711      1.00000
    105     -24.1558      1.00000
    106     -23.8773      1.00000
    107     -23.6951      1.00000
    108     -23.5503      1.00000
    109     -23.3968      1.00000
    110     -23.3759      1.00000
    111     -23.1440      1.00000
    112     -23.1379      1.00000
    113     -23.1122      1.00000
    114     -23.0477      1.00000
    115     -23.0338      1.00000
    116     -23.0097      1.00000
    117     -22.8674      1.00000
    118     -22.8454      1.00000
    119     -22.7935      1.00000
    120     -22.6967      1.00000
    121     -22.6488      1.00000
    122     -22.3140      1.00000
    123     -22.2617      1.00000
    124     -22.2132      1.00000
    125     -22.1985      1.00000
    126     -22.1453      1.00000
    127     -22.1144      1.00000
    128     -22.0880      1.00000
    129     -22.0575      1.00000
    130     -22.0357      1.00000
    131     -21.9778      1.00000
    132     -21.9757      1.00000
    133     -21.9577      1.00000
    134     -21.9444      1.00000
    135     -21.9102      1.00000
    136     -21.8952      1.00000
    137     -21.7998      1.00000
    138     -21.7740      1.00000
    139     -21.6098      1.00000
    140     -21.5545      1.00000
    141     -21.4091      1.00000
    142     -21.2545      1.00000
    143     -21.1429      1.00000
    144     -20.9860      1.00000
    145     -20.9096      1.00000
    146     -20.8734      1.00000
    147     -20.8311      1.00000
    148     -20.7119      1.00000
    149     -20.5058      1.00000
    150     -20.4174      1.00000
    151     -20.3325      1.00000
    152     -20.0157      1.00000
    153     -19.9207      1.00000
    154     -19.8678      1.00000
    155     -19.6356      1.00000
    156     -19.4550      1.00000
    157     -19.2771      1.00000
    158     -19.2687      1.00000
    159     -19.2178      1.00000
    160     -19.1279      1.00000
    161     -19.0791      1.00000
    162     -19.0516      1.00000
    163     -18.9420      1.00000
    164     -18.8900      1.00000
    165     -14.5845      1.00000
    166     -14.3616      1.00000
    167     -13.6804      1.00000
    168     -13.3102      1.00000
    169     -13.0110      1.00000
    170     -12.7987      1.00000
    171     -12.4968      1.00000
    172     -12.3960      1.00000
    173     -12.2590      1.00000
    174     -12.0899      1.00000
    175     -11.6272      1.00000
    176     -11.4947      1.00000
    177     -11.4070      1.00000
    178     -11.1554      1.00000
    179     -11.0267      1.00000
    180     -10.8945      1.00000
    181     -10.8069      1.00000
    182     -10.6759      1.00000
    183     -10.5932      1.00000
    184     -10.4963      1.00000
    185     -10.4005      1.00000
    186     -10.2050      1.00000
    187     -10.1390      1.00000
    188     -10.0749      1.00000
    189     -10.0148      1.00000
    190     -10.0017      1.00000
    191      -9.8595      1.00000
    192      -9.7317      1.00000
    193      -9.5187      1.00000
    194      -9.5002      1.00000
    195      -9.4375      1.00000
    196      -9.3626      1.00000
    197      -9.3378      1.00000
    198      -9.2044      1.00000
    199      -9.1129      1.00000
    200      -9.0684      1.00000
    201      -9.0141      1.00000
    202      -8.9866      1.00000
    203      -8.9091      1.00000
    204      -8.8727      1.00000
    205      -8.8205      1.00000
    206      -8.7392      1.00000
    207      -8.6696      1.00000
    208      -8.6498      1.00000
    209      -8.5964      1.00000
    210      -8.5735      1.00000
    211      -8.5102      1.00000
    212      -8.4526      1.00000
    213      -8.3966      1.00000
    214      -8.2882      1.00000
    215      -8.1432      1.00000
    216      -8.0845      1.00000
    217      -8.0672      1.00000
    218      -8.0317      1.00000
    219      -7.9674      1.00000
    220      -7.9382      1.00000
    221      -7.8626      1.00000
    222      -7.8096      1.00000
    223      -7.7422      1.00000
    224      -7.7037      1.00000
    225      -7.6738      1.00000
    226      -7.6635      1.00000
    227      -7.5928      1.00000
    228      -7.5375      1.00000
    229      -7.4085      1.00000
    230      -7.3855      1.00000
    231      -7.3696      1.00000
    232      -7.2915      1.00000
    233      -7.2427      1.00000
    234      -7.1961      1.00000
    235      -7.0907      1.00000
    236      -6.9665      1.00000
    237      -6.9355      1.00000
    238      -6.8600      1.00000
    239      -6.7909      1.00000
    240      -6.7191      1.00000
    241      -6.6705      1.00000
    242      -6.5805      1.00000
    243      -6.5593      1.00000
    244      -6.5092      1.00000
    245      -6.4847      1.00000
    246      -6.4390      1.00000
    247      -6.3825      1.00000
    248      -6.3092      1.00000
    249      -6.2630      1.00000
    250      -6.2498      1.00000
    251      -6.2279      1.00000
    252      -6.2039      1.00000
    253      -6.1633      1.00000
    254      -6.1556      1.00000
    255      -6.1185      1.00000
    256      -6.0950      1.00000
    257      -6.0944      1.00000
    258      -6.0541      1.00000
    259      -6.0342      1.00000
    260      -6.0096      1.00000
    261      -5.9927      1.00000
    262      -5.8889      1.00000
    263      -5.8754      1.00000
    264      -5.8544      1.00000
    265      -5.8448      1.00000
    266      -5.8341      1.00000
    267      -5.8055      1.00000
    268      -5.7841      1.00000
    269      -5.7397      1.00000
    270      -5.7373      1.00000
    271      -5.6908      1.00000
    272      -5.6454      1.00000
    273      -5.6329      1.00000
    274      -5.6112      1.00000
    275      -5.5758      1.00000
    276      -5.5711      1.00000
    277      -5.5495      1.00000
    278      -5.5314      1.00000
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    280      -5.4740      1.00000
    281      -5.4464      1.00000
    282      -5.4408      1.00000
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    286      -5.3523      1.00000
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    290      -5.2502      1.00000
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    293      -5.1580      1.00000
    294      -5.0760      1.00000
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    296      -5.0225      1.00000
    297      -4.9995      1.00000
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    300      -4.8955      1.00000
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    311      -4.4435      1.00000
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    315      -4.3540      1.00000
    316      -4.2799      1.00000
    317      -4.2676      1.00000
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    320      -4.1832      1.00000
    321      -4.1750      1.00000
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    325      -4.0393      1.00000
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    328      -3.9902      1.00000
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    375      -2.2792      1.00000
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    386      -1.3575      0.61155
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    395       4.8798      0.00000
    396       5.0364      0.00000
    397       5.0525      0.00000
    398       5.2020      0.00000
    399       5.2425      0.00000
    400       5.3953      0.00000
    401       5.4234      0.00000
    402       5.5121      0.00000
    403       5.6307      0.00000
    404       5.6863      0.00000
    405       5.7304      0.00000
    406       5.7631      0.00000
    407       5.7938      0.00000
    408       5.8764      0.00000
    409       5.9358      0.00000
    410       5.9619      0.00000
    411       6.0086      0.00000
    412       6.0544      0.00000
    413       6.0996      0.00000
    414       6.1616      0.00000
    415       6.1684      0.00000
    416       6.1936      0.00000
    417       6.2028      0.00000
    418       6.2666      0.00000
    419       6.3431      0.00000
    420       6.3863      0.00000
    421       6.4767      0.00000
    422       6.4793      0.00000
    423       6.5482      0.00000
    424       6.5974      0.00000
    425       6.7090      0.00000
    426       6.7142      0.00000
    427       6.7950      0.00000
    428       6.8334      0.00000
    429       6.8583      0.00000
    430       6.8901      0.00000
    431       6.9665      0.00000
    432       6.9835      0.00000
    433       7.0082      0.00000
    434       7.0912      0.00000
    435       7.1062      0.00000
    436       7.1270      0.00000
    437       7.1548      0.00000
    438       7.1842      0.00000
    439       7.2217      0.00000
    440       7.2744      0.00000
    441       7.2785      0.00000
    442       7.3436      0.00000
    443       7.3623      0.00000
    444       7.3935      0.00000
    445       7.4178      0.00000
    446       7.4411      0.00000
    447       7.4740      0.00000
    448       7.5102      0.00000
    449       7.5229      0.00000
    450       7.5568      0.00000
    451       7.5730      0.00000
    452       7.5809      0.00000
    453       7.6338      0.00000
    454       7.6525      0.00000
    455       7.6811      0.00000
    456       7.7259      0.00000
    457       7.7632      0.00000
    458       7.8047      0.00000
    459       7.8310      0.00000
    460       7.8613      0.00000
    461       7.8915      0.00000
    462       7.9109      0.00000
    463       7.9394      0.00000
    464       7.9749      0.00000
    465       7.9846      0.00000
    466       8.0077      0.00000
    467       8.0200      0.00000
    468       8.0592      0.00000
    469       8.1012      0.00000
    470       8.1228      0.00000
    471       8.1646      0.00000
    472       8.1916      0.00000
    473       8.2411      0.00000
    474       8.2504      0.00000
    475       8.2847      0.00000
    476       8.3025      0.00000
    477       8.3321      0.00000
    478       8.3752      0.00000
    479       8.3925      0.00000
    480       8.4355      0.00000
    481       8.4738      0.00000
    482       8.4946      0.00000
    483       8.5309      0.00000
    484       8.5438      0.00000
    485       8.5764      0.00000
    486       8.5907      0.00000
    487       8.6351      0.00000
    488       8.6582      0.00000
    489       8.7132      0.00000
    490       8.7370      0.00000
    491       8.7721      0.00000
    492       8.8117      0.00000
    493       8.8572      0.00000
    494       8.8741      0.00000
    495       8.8779      0.00000
    496       8.9268      0.00000
    497       8.9475      0.00000
    498       8.9886      0.00000
    499       9.0379      0.00000
    500       9.0510      0.00000
    501       9.0940      0.00000
    502       9.1286      0.00000
    503       9.1395      0.00000
    504       9.1947      0.00000
    505       9.2288      0.00000
    506       9.2707      0.00000
    507       9.2875      0.00000
    508       9.3335      0.00000
    509       9.3461      0.00000
    510       9.3655      0.00000
    511       9.4702      0.00000
    512       9.4852      0.00000
    513       9.5337      0.00000
    514       9.5709      0.00000
    515       9.6015      0.00000
    516       9.6254      0.00000
    517       9.6481      0.00000
    518       9.7186      0.00000
    519       9.7435      0.00000
    520       9.7451      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.735  16.651 -16.656  -0.005   0.114  -0.031  -0.005   0.101
 16.651   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.656  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.220   0.000   0.001 -65.559   0.002
  0.114  -0.018   0.023   0.000 -75.180   0.002   0.002 -65.505
 -0.031   0.005  -0.016   0.001   0.002 -75.235  -0.004   0.007
 -0.005  -0.001   0.002 -65.559   0.002  -0.004 -57.190   0.003
  0.101  -0.016   0.011   0.002 -65.505   0.007   0.003 -57.131
 -0.027   0.005  -0.008  -0.004   0.007 -65.568  -0.007   0.009
  0.002   0.004  -0.001   7.405  -0.023   0.042   4.035  -0.023
  0.071  -0.006  -0.011  -0.023   7.264  -0.030  -0.023   3.870
 -0.021   0.005   0.014   0.042  -0.030   7.373   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.217  -0.007  -0.088  -0.007  -0.005  -0.079
  0.032  -0.009  -0.075  -0.002   0.020  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.132  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.044
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.001   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.189   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.037
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.750  16.795 -16.765  -0.017   0.112  -0.017  -0.015   0.098
 16.795   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.765  -6.527  15.645  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.576  -0.161   0.232 -65.862  -0.134
  0.112  -0.018   0.014  -0.161 -75.948  -0.004  -0.134 -66.160
 -0.017  -0.001  -0.004   0.232  -0.004 -75.684   0.196  -0.002
 -0.015   0.004  -0.008 -65.862  -0.134   0.196 -57.448  -0.111
  0.098  -0.016   0.004  -0.134 -66.160  -0.002  -0.111 -57.688
 -0.016  -0.001   0.001   0.196  -0.002 -65.954   0.166  -0.000
 -0.015   0.001   0.005   7.141  -0.100   0.122   3.809  -0.093
  0.064  -0.004   0.011  -0.100   6.820  -0.018  -0.093   3.493
 -0.002   0.009   0.013   0.122  -0.018   7.087   0.110  -0.021
  0.250  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.021   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.094   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.028   0.015   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.078   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.300  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.027   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.025  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.947   0.002   0.036  -0.316   0.022  -0.041   0.340  -0.023   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.036  -0.000   2.599   0.338  -0.268  -0.645  -0.362   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.050
  0.001  -0.316  -0.000   0.338   4.514   0.215  -0.362  -2.699  -0.230   0.009   0.068   0.005   0.060  -0.102   0.037   0.057
 -0.001   0.022   0.001  -0.268   0.215   2.663   0.284  -0.230  -0.711  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.645  -0.362   0.284   0.698   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.340   0.000  -0.362  -2.699  -0.230   0.387   2.899   0.245  -0.009  -0.072  -0.006  -0.066   0.110  -0.043  -0.062
  0.001  -0.023  -0.001   0.284  -0.230  -0.711  -0.300   0.245   0.765   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.102   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.037   0.073   0.050  -0.043  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.914
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.028   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.114  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.024  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.015  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.136   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.136  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.048
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0044: real time      0.0044
    FORNL :  cpu time      0.2786: real time      0.2795
    STRESS:  cpu time      2.8222: real time      2.8288
    FORCOR:  cpu time      0.4175: real time      0.4185
    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  1003.44399  1003.44399  1003.44399
  Ewald     151.53332 -2874.83345 -2574.23839  -979.84620  1356.27112 -1261.18819
  Hartree 23204.06343 20557.41077 20594.11654 -1003.22412  1162.57870 -1386.37737
  E(xc)   -4576.41686 -4576.50674 -4575.75277    -0.41637     0.23060    -0.35785
  Local  -38761.46828-33091.38107-33399.48617  1984.83564 -2511.70238  2659.44124
  n-local   455.10383   445.00622   440.40042     9.16689    -3.81928     2.77707
  augment  3756.31260  3757.31899  3749.67739     1.42286    -1.92566    -2.51606
  Kinetic 14767.47079 14779.52505 14761.91819   -11.90134    -1.63257   -11.68081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04282    -0.01623     0.07920     0.03736     0.00054     0.09803
  in kB       0.03008    -0.01140     0.05563     0.02624     0.00038     0.06885
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.18
      direct lattice vectors                 reciprocal lattice vectors
    13.654635375  0.160716152  0.162658221     0.072752976  0.041851898 -0.000870726
    -6.684735576 11.619152833 -0.058352329    -0.001005025  0.085486097 -0.000096825
     0.160555548  0.018065656 14.283459776    -0.000832607 -0.000127367  0.070020569

  length of vectors
    13.656549879 13.404991879 14.284373547     0.083936494  0.085492059  0.070025635


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.165E+03   0.980E+03 0.382E+03 0.175E+03   0.286E+00 -.609E+00 -.104E+02
   -.235E+02 0.296E+03 0.162E+03   0.186E+02 -.295E+03 -.160E+03   0.494E+01 -.903E+00 -.197E+01
   -.432E+02 -.293E+03 -.143E+03   0.437E+02 0.303E+03 0.145E+03   -.473E+00 -.104E+02 -.158E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.690E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.348E+01 0.882E+00 0.194E+01
   -.228E+02 -.348E+03 -.243E+03   0.213E+02 0.348E+03 0.244E+03   0.146E+01 0.164E+00 -.118E+01
   -.322E+03 -.116E+03 0.229E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.183E+01 0.153E+01
   -.547E+00 0.330E+03 0.294E+03   -.954E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.838E+01
   -.136E+02 0.318E+03 0.216E+03   0.140E+02 -.318E+03 -.216E+03   -.406E+00 -.823E+00 -.495E-01
   -.162E+03 -.203E+03 0.176E+03   0.163E+03 0.198E+03 -.179E+03   -.180E+01 0.491E+01 0.284E+01
   0.435E+02 0.316E+03 0.909E+02   -.345E+02 -.318E+03 -.917E+02   -.899E+01 0.175E+01 0.791E+00
   -.240E+03 -.546E+02 -.190E+03   0.247E+03 0.495E+02 0.191E+03   -.744E+01 0.506E+01 -.644E+00
   0.922E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.531E+01 0.340E+01 -.287E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.742E+02 -.292E+03   -.262E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.220E+01 -.465E+00 0.760E+01
   0.168E+02 0.249E+03 0.267E+03   -.118E+02 -.255E+03 -.269E+03   -.490E+01 0.523E+01 0.280E+01
   -.215E+03 0.150E+03 -.194E+03   0.214E+03 -.151E+03 0.199E+03   0.218E+00 0.160E+01 -.481E+01
   -.221E+03 0.724E+02 -.271E+03   0.221E+03 -.764E+02 0.264E+03   -.855E-01 0.400E+01 0.742E+01
   0.307E+03 -.127E+03 0.244E+03   -.306E+03 0.133E+03 -.233E+03   -.653E+00 -.507E+01 -.114E+02
   0.279E+03 -.683E+02 0.256E+03   -.269E+03 0.659E+02 -.261E+03   -.951E+01 0.237E+01 0.455E+01
   0.132E+02 -.347E+03 -.267E+03   -.246E+02 0.347E+03 0.270E+03   0.114E+02 0.778E+00 -.317E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.300E+00 -.707E+01 -.429E+01
   0.933E+01 -.272E+03 -.332E+03   -.678E+01 0.269E+03 0.320E+03   -.255E+01 0.294E+01 0.119E+02
   0.105E+03 0.701E+02 -.101E+03   -.106E+03 -.686E+02 0.106E+03   0.165E+01 -.152E+01 -.569E+01
   0.111E+03 0.741E+02 -.961E+02   -.108E+03 -.784E+02 0.934E+02   -.319E+01 0.458E+01 0.283E+01
   -.888E+02 -.565E+02 -.861E+02   0.925E+02 0.581E+02 0.822E+02   -.382E+01 -.167E+01 0.418E+01
   0.103E+03 -.113E+03 0.838E+02   -.106E+03 0.116E+03 -.801E+02   0.338E+01 -.292E+01 -.386E+01
   0.920E+02 -.562E+02 0.115E+03   -.927E+02 0.563E+02 -.121E+03   0.738E+00 -.238E-01 0.680E+01
   -.182E+02 0.131E+03 -.151E+03   0.196E+02 -.129E+03 0.152E+03   -.150E+01 -.227E+01 -.917E+00
   -.777E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.115E+01 0.542E+01
   -.879E+02 0.764E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.882E+00 0.878E+00 0.500E+00
   0.494E+02 0.156E+03 0.535E+02   -.485E+02 -.154E+03 -.491E+02   -.100E+01 -.194E+01 -.466E+01
   -.357E+02 -.124E+03 0.548E+02   0.326E+02 0.127E+03 -.533E+02   0.328E+01 -.403E+01 -.165E+01
   -.122E+03 -.597E+02 0.858E+02   0.123E+03 0.572E+02 -.855E+02   -.669E+00 0.264E+01 -.339E+00
   0.130E+03 -.326E+02 -.913E+02   -.124E+03 0.273E+02 0.895E+02   -.599E+01 0.558E+01 0.195E+01
   0.789E+02 -.100E+03 0.834E+02   -.768E+02 0.988E+02 -.896E+02   -.220E+01 0.145E+01 0.643E+01
   0.937E+02 0.895E+02 -.265E+02   -.917E+02 -.845E+02 0.285E+02   -.206E+01 -.519E+01 -.203E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.135E+01 0.427E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.723E+02   -.168E+02 0.161E+02 0.590E+01
   0.614E+02 -.115E+03 -.297E+03   -.410E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.204E+02
   -.317E+02 -.228E+03 0.318E+03   0.462E+02 0.233E+03 -.345E+03   -.145E+02 -.507E+01 0.265E+02
   0.180E+03 0.697E+02 -.911E+00   -.173E+03 -.408E+02 0.121E+02   -.709E+01 -.291E+02 -.113E+02
   0.633E+02 -.131E+03 -.296E+03   -.410E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.194E+02
   -.651E+02 -.138E+03 0.204E+03   0.888E+02 0.119E+03 -.216E+03   -.238E+02 0.193E+02 0.124E+02
   0.538E+02 -.223E+03 -.211E+03   -.258E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.736E+01
   0.229E+03 -.237E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.631E+01
   -.211E+03 0.377E+02 -.370E+03   0.217E+03 -.518E+02 0.399E+03   -.649E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.832E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.133E+03 0.377E+03   0.289E+02 -.727E+01 -.186E+02
   0.109E+02 0.950E+02 0.242E+03   -.349E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.397E+03   -.134E+03 -.147E+03 0.423E+03   0.223E+02 -.978E+01 -.268E+02
   -.851E+02 0.307E+02 0.145E+03   0.643E+02 -.360E+02 -.147E+03   0.209E+02 0.532E+01 0.270E+01
   0.767E+02 0.114E+03 -.307E+03   -.923E+02 -.999E+02 0.331E+03   0.157E+02 -.146E+02 -.241E+02
   0.613E+02 0.174E+03 0.470E+03   -.639E+02 -.183E+03 -.496E+03   0.256E+01 0.849E+01 0.256E+02
   -.156E+03 -.768E+02 -.221E+03   0.155E+03 0.746E+02 0.242E+03   0.195E+01 0.221E+01 -.207E+02
   -.552E+02 -.179E+03 -.126E+03   0.509E+02 0.181E+03 0.136E+03   0.424E+01 -.230E+01 -.100E+02
   0.305E+03 0.997E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.468E+01
   -.280E+02 0.481E+03 -.465E+02   0.416E+02 -.509E+03 0.594E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.417E+01
   0.337E+03 0.339E+02 0.107E+03   -.359E+03 -.596E+02 -.104E+03   0.226E+02 0.258E+02 -.294E+01
   0.450E+02 0.420E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.332E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.978E+01 -.307E+02
   -.133E+03 0.382E+03 0.280E+02   0.160E+03 -.400E+03 -.196E+02   -.277E+02 0.188E+02 -.845E+01
   0.885E+02 -.392E+03 0.173E+02   -.113E+03 0.406E+03 -.363E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.740E+02 -.351E+02   0.382E+03 -.602E+02 0.240E+02   -.244E+02 -.139E+02 0.112E+02
   0.226E+03 -.312E+03 -.648E+02   -.263E+03 0.323E+03 0.642E+02   0.369E+02 -.117E+02 0.597E+00
   0.928E+02 -.373E+03 0.272E+02   -.119E+03 0.387E+03 -.446E+02   0.263E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.171E+02 -.150E+02
   -.300E+03 -.708E+02 -.894E+02   0.324E+03 0.932E+02 0.824E+02   -.234E+02 -.224E+02 0.701E+01
   0.355E+03 0.301E+03 -.127E+02   -.365E+03 -.326E+03 -.168E+01   0.102E+02 0.252E+02 0.144E+02
   0.430E+02 0.243E+03 0.804E+02   -.404E+02 -.251E+03 -.867E+02   -.261E+01 0.807E+01 0.640E+01
   0.451E+02 0.170E+03 0.173E+03   -.653E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.419E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.100E+02 -.832E+01 -.719E+01
   -.680E+02 -.344E+03 -.396E+03   0.710E+02 0.359E+03 0.415E+03   -.301E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.166E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.955E+02 -.232E+03 -.374E+03   0.114E+02 0.973E+01 0.296E+02
   0.549E+02 -.304E+03 0.187E+03   -.370E+02 0.295E+03 -.188E+03   -.180E+02 0.894E+01 0.969E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.127E+02 0.370E+01 -.290E+02
   0.442E+02 0.400E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.313E+01 0.186E+02 0.144E+02
   0.188E+03 0.835E+02 -.243E+03   -.207E+03 -.925E+02 0.274E+03   0.189E+02 0.901E+01 -.307E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.118E+03 -.370E+03   -.163E+02 0.190E+02 0.256E+02
   -.366E+03 -.853E+02 0.437E+03   0.385E+03 0.851E+02 -.460E+03   -.187E+02 0.275E+00 0.236E+02
   -.519E+02 -.152E+03 -.365E+03   0.749E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.298E+02
   0.870E+02 0.263E+03 0.466E+03   -.933E+02 -.275E+03 -.490E+03   0.631E+01 0.116E+02 0.243E+02
   0.204E+03 -.686E+02 0.278E+03   -.196E+03 0.923E+02 -.293E+03   -.808E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.213E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.765E+02 -.374E+03   0.775E+00 -.273E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.762E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.382E+02 -.334E+03   0.135E+03 0.189E+02 0.358E+03   0.105E+02 0.193E+02 -.242E+02
   -.226E+03 0.824E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.639E+00 0.274E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.209E+02 -.173E+02 0.896E+01
   0.163E+03 -.490E+03 0.479E+02   -.168E+03 0.514E+03 -.515E+02   0.467E+01 -.245E+02 0.356E+01
   0.663E+02 0.197E+03 -.202E+03   -.628E+02 -.199E+03 0.197E+03   -.357E+01 0.176E+01 0.497E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.208E+03   -.311E+02 -.223E+02 0.551E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.759E+01 -.663E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.617E+02   0.164E+02 0.173E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.347E+02 0.307E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.442E+02 -.412E+02   0.383E+03 0.586E+02 0.149E+02   -.205E+02 -.144E+02 0.264E+02
   0.505E+02 -.104E+03 -.278E+02   -.514E+02 0.101E+03 -.111E+01   0.841E+00 0.269E+01 0.290E+02
   0.347E+03 0.575E+02 0.785E+01   -.364E+03 -.705E+02 0.199E+02   0.175E+02 0.130E+02 -.278E+02
   -.763E+02 0.356E+03 0.168E+02   0.796E+02 -.376E+03 0.940E+01   -.325E+01 0.206E+02 -.263E+02
   0.213E+03 0.277E+02 0.210E+03   -.216E+03 -.262E+02 -.206E+03   0.325E+01 -.147E+01 -.324E+01
   0.329E+03 0.237E+02 0.279E+02   -.360E+03 -.328E+02 -.324E+02   0.316E+02 0.912E+01 0.454E+01
   -.272E+03 0.295E+03 -.857E+02   0.284E+03 -.307E+03 0.941E+02   -.122E+02 0.113E+02 -.843E+01
   -.149E+03 0.480E+03 -.378E+02   0.155E+03 -.507E+03 0.434E+02   -.612E+01 0.266E+02 -.567E+01
   -.107E+03 -.257E+03 0.179E+02   0.119E+03 0.259E+03 0.783E+01   -.120E+02 -.156E+01 -.257E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.888E+02   -.211E+02 -.131E+02 -.203E+02
   -.972E+01 -.452E+02 -.105E+03   0.214E+01 0.362E+02 0.108E+03   0.762E+01 0.904E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.154E+01 0.329E+02   -.107E-11 -.412E-12 -.227E-12   -.997E+01 0.186E+01 -.329E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15839      8.30527      8.62192         0.009251     -0.011089     -0.013509
     -1.41523      5.16254      7.84354        -0.014641      0.009253      0.013325
     12.11626      2.85567      1.57678        -0.012162     -0.002274      0.000046
      2.56343      7.76163      6.29324         0.026653      0.009369     -0.004257
      3.89377      3.91861      6.24960         0.003294     -0.011153      0.010754
     -1.23645     10.41458     10.97342        -0.006193      0.001659     -0.007908
      8.48145      6.60271      3.28523         0.011140      0.005725     -0.001257
      8.38625      1.46313      3.33695         0.007253     -0.002794      0.014840
      8.53925      9.02089     13.03797        -0.000713      0.000910      0.001731
     -3.71538     11.50397     12.77683        -0.006461      0.001334     -0.001664
      5.50222      8.70970     13.12129         0.011192     -0.007014      0.001071
     -5.19516      9.07325      1.76928         0.019340     -0.010756      0.002436
      1.67360      2.82203      1.54303        -0.003248     -0.018178     -0.010912
     -1.29435      2.64994     12.73749        -0.006521      0.006482     -0.004872
      9.94297      4.10197      3.51611         0.006681      0.000622     -0.009407
      5.40831      1.40769      3.00677         0.004918      0.002210      0.000751
      1.78659      5.17141     10.89321         0.004465     -0.010528     -0.010736
      8.49319      1.23516      6.29967         0.010788     -0.009192      0.000367
     -1.33655     10.44556      7.95784         0.009876     -0.001028      0.006099
      5.52694      6.66454      3.19343        -0.000733     -0.000392     -0.002972
      1.79277     10.39734     11.22396         0.012030      0.006784     -0.007255
     -2.72081      7.78909     10.94013        -0.005412     -0.004310      0.010041
      8.40240      6.47290      6.51495        -0.003531     -0.002848      0.008077
     -1.28277      5.12484     11.00455         0.003940      0.012070     -0.006139
      5.40543      1.35918      6.24972         0.008332      0.004784      0.000418
      5.40933      6.46043      6.42393        -0.006142     -0.006087      0.010035
     -2.97746      7.71870      7.81571        -0.002007     -0.002159      0.010095
      3.84737      4.12429      3.07196         0.002030     -0.014790      0.003594
      3.40833      7.84584     11.40762        -0.012296     -0.011537     -0.009083
     10.02931      3.98171      6.61770        -0.002169     -0.017815     -0.011916
      3.03790      0.11536      1.74548         0.003062     -0.007393     -0.004933
      1.56235      5.11910      7.73339        -0.005653     -0.005574      0.004213
      1.75805     10.28962      7.98773        -0.005176      0.006342     -0.034434
      1.95835      2.74899     12.75345         0.006859      0.006152     -0.012826
      5.32568      9.28456      1.92743         0.025907      0.006821      0.011243
      4.22015     11.58160     12.74399         0.021595     -0.002195      0.010389
     10.71063      0.27113      1.52135        -0.004122      0.020526      0.018004
     11.97354      1.09876      1.50022        -0.007911     -0.002388     -0.000071
     -1.34915      8.79856     10.74295        -0.004597      0.004153     -0.012157
      0.14875      5.46035     11.40362        -0.011175      0.002933     -0.003514
     -1.95371      6.58967      7.30770        -0.007744      0.003266      0.004251
      2.03173      6.55839      7.51983        -0.002350     -0.006235     -0.006369
      6.82001      1.70257      6.70200        -0.010658      0.009062     -0.015964
      5.05897     10.34621     12.59781        -0.023820      0.014479      0.011158
      6.72770      9.78941      2.08588        -0.013059     -0.001222      0.004225
     -5.12800     10.48587     12.69809        -0.002837     -0.002601     -0.001639
      8.59814      3.01115      3.62148         0.008557     -0.005452      0.002832
      4.84133      5.07630      6.91304        -0.021637      0.013129      0.010293
      4.75646      3.01173      2.60119        -0.005355      0.010432      0.002995
      2.27387      8.79792     11.77432        -0.013934      0.018191     -0.009633
      0.33797      9.94636      7.58136        -0.001934      0.002105      0.019442
      9.03142      4.97201      7.22177        -0.005395      0.011944      0.002162
      0.43586      2.60521     12.69169        -0.011620     -0.002163      0.003884
      2.25630      1.34439      2.22608         0.020312      0.006844     -0.005985
      7.04675      6.43042      2.51994         0.002135      0.000877      0.004840
     11.24672      3.24542      2.82005         0.029035     -0.003509     -0.014350
     -2.37372     10.90937     11.96137        -0.008710     -0.006277     -0.008504
     -1.70923      3.73081     11.41270        -0.001766     -0.012746      0.003972
     11.33999      4.07615      7.51775        -0.000303      0.002070      0.009035
      4.35819      7.53017      6.88147         0.003814     -0.005253     -0.007415
     -1.77871     11.68223      6.77574        -0.008803     -0.001013     -0.001967
      4.27448      7.54591     12.62357         0.003370     -0.007271      0.008994
      4.88769      8.30127      2.99674         0.000485      0.007695      0.003516
      4.43691      0.15298      2.36082         0.012757     -0.004634     -0.008638
     -4.22499      7.59226      6.95825        -0.022600     -0.011901     -0.002697
      2.41800      3.90686     11.84922         0.010625     -0.008211      0.012647
      2.41478      4.00264      2.62385        -0.003641      0.005207     -0.015602
      2.95478     11.54094     11.92602        -0.021148      0.000154      0.002873
      8.91224      8.13749      3.14646         0.003761     -0.003209     -0.002237
      2.27710     11.53763      7.31028        -0.014509     -0.029541      0.030860
      2.37659      4.14524      6.83516         0.016528      0.001460     -0.002188
     -4.03594      8.21694     11.89381        -0.014174      0.003608      0.010244
      9.55328      0.88707      2.23505         0.031300     -0.012469     -0.001966
     -0.00111      2.95079      1.62691         0.020009      0.005955     -0.004945
      0.20834     10.79736     11.58259         0.015853      0.009070      0.004624
     -2.24375      6.16468     11.47898         0.007214     -0.011591     -0.004405
      0.10498      4.96079      7.22409        -0.018714      0.012778      0.007213
      2.64628      9.05704      7.47826        -0.005112     -0.008531     -0.000042
      4.44427      2.50867      6.79960        -0.011396     -0.006092     -0.001603
      7.09099      8.39274     12.69595        -0.001594     -0.001035     -0.002283
      4.32363     10.53400      2.17791         0.003658     -0.002683     -0.004018
      2.59762      1.49065     12.21853         0.005010     -0.004706      0.008727
      9.58561      5.57809      2.74840        -0.001677      0.015722     -0.000320
      6.71199      6.71313      7.13479         0.006997     -0.000941     -0.000900
      7.02835      1.15273      2.57791        -0.009906     -0.001168      0.004745
     -2.30380      9.04101      7.54628        -0.011546     -0.014120      0.000809
      2.81237      6.55521     10.83322         0.010505      0.014702      0.006156
      4.35435      5.48785      2.68136         0.005218      0.002700     -0.002513
     11.69084      1.21696     12.54637        -0.014499      0.000623      0.001676
     -4.35780     10.51581      2.20843         0.004576      0.016047      0.001812
      9.54203      2.55619      6.77547         0.012604      0.022355     -0.001381
     11.74003      3.30277     14.41488        -0.007310     -0.004067     -0.012453
     -1.40637     11.10413      9.50443        -0.013391      0.003970      0.005580
     -1.27220      5.11892      9.42706         0.003137      0.003285     -0.005203
      4.34516      8.50740     10.37509        -0.003537      0.009413      0.015786
      5.24672      1.39748      4.75841        -0.006436     -0.005214     -0.013085
      4.99032      8.76044      0.55930        -0.003605     -0.014753     -0.010684
      3.16887      0.13497      0.23895        -0.000376     -0.001943     -0.006022
     10.46555      4.35350      5.22953         0.002832     -0.011819      0.006044
      5.41458      6.45547      4.94002        -0.005148      0.004209     -0.007386
     -3.28049      7.43009      9.26107        -0.009054      0.000255     -0.014056
      1.68470      4.69565      9.16734        -0.004973     -0.002438     -0.010601
      3.82369      4.05285      4.66679        -0.002025      0.006599      0.002109
      3.69755     11.59587     14.29170         0.004979     -0.000262     -0.005639
     -4.92325      8.59346      0.14997         0.000769      0.003276     -0.000383
      8.60593      0.63600      4.70068         0.006330     -0.014448     -0.003299
      2.04052     10.34445      9.46444        -0.004522      0.022971      0.043477
      2.39738      3.07366     14.18325         0.013966      0.004954     -0.012440
      8.21957      6.28291      4.86444        -0.003257      0.013477      0.004125
 -----------------------------------------------------------------------------------
    total drift:                                0.256141      0.325690      0.028989


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64423526 eV

  energy  without entropy=    -1001.61713577  energy(sigma->0) =    -1001.63068551
 
 d Force = 0.1031782E-05[ 0.265E-06, 0.180E-05]  d Energy =-0.1541397E-05 0.257E-05
 d Force = 0.1247804E-01[ 0.125E-01, 0.125E-01]  d Ewald  = 0.1074577E-01 0.173E-02


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


    POTLOK:  cpu time      2.5259: real time      2.5318


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


 stress matrix after NEB project (eV)
      0.04282      0.03514      0.09803
      0.03736     -0.01623     -0.00051
      0.09660      0.00054      0.07920
  FORCES: max atom, RMS     0.049380    0.017476
  FORCE total and by dimension    0.182453    0.043477
  Stress total and by dimension    0.173039    0.098027


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44960.56 KBytes
  max/ min on nodes  :       1717.63        999.41

    ORTHCH:  cpu time      0.1735: real time      0.1739
    POTLOK:  cpu time      2.5425: real time      2.5485
    EDDIAG:  cpu time      0.5523: real time      0.5536
     LOOP+:  cpu time    156.7623: real time    157.1892


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      3.0035: real time      3.0106
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0097: real time      3.0168

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3709666E-02  (-0.7088913E-01)
 number of electron     771.0000061 magnetization      -0.2230907
 augmentation part      164.0082432 magnetization      -0.3004585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64351.13529220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71972090
  PAW double counting   =     84593.16355629   -92028.88203264
  entropy T*S    EENTRO =        -0.02780513
  eigenvalues    EBANDS =    -21703.76821317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64052550 eV

  energy without entropy =    -1001.61272037  energy(sigma->0) =    -1001.62662294


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




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


    TRIAL :  cpu time      3.2126: real time      3.2202
    CORREC:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2145: real time      3.2226

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.4319917E-02  (-0.4319917E-02)
 number of electron     771.0000061 magnetization      -0.2230907
 augmentation part      164.0082432 magnetization      -0.3004585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64351.13529220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71972090
  PAW double counting   =     84593.16355629   -92028.88203264
  entropy T*S    EENTRO =        -0.02780530
  eigenvalues    EBANDS =    -21703.77253291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64484542 eV

  energy without entropy =    -1001.61704012  energy(sigma->0) =    -1001.63094277


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




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


    TRIAL :  cpu time      3.5535: real time      3.5619
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.5553: real time      3.5639

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.2396997E-03  (-0.2396999E-03)
 number of electron     771.0000061 magnetization      -0.2230907
 augmentation part      164.0082432 magnetization      -0.3004585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64351.13529220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71972090
  PAW double counting   =     84593.16355629   -92028.88203264
  entropy T*S    EENTRO =        -0.02780531
  eigenvalues    EBANDS =    -21703.77277260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64508512 eV

  energy without entropy =    -1001.61727981  energy(sigma->0) =    -1001.63118246


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      3.6064: real time      3.6149
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.6080: real time      3.6170

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.1728933E-04  (-0.1728906E-04)
 number of electron     771.0000061 magnetization      -0.2230907
 augmentation part      164.0082432 magnetization      -0.3004585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64351.13529220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71972090
  PAW double counting   =     84593.16355629   -92028.88203264
  entropy T*S    EENTRO =        -0.02780531
  eigenvalues    EBANDS =    -21703.77278989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64510241 eV

  energy without entropy =    -1001.61729710  energy(sigma->0) =    -1001.63119975


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      3.6613: real time      3.6700
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      3.8273: real time      3.8368

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.2271699E-05  (-0.2272398E-05)
 number of electron     771.0000061 magnetization      -0.1349029
 augmentation part      164.0200880 magnetization      -0.2687973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64351.13529220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71972090
  PAW double counting   =     84593.16355629   -92028.88203264
  entropy T*S    EENTRO =        -0.02780531
  eigenvalues    EBANDS =    -21703.77279217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64510468 eV

  energy without entropy =    -1001.61729937  energy(sigma->0) =    -1001.63120203


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4793
    SETDIJ:  cpu time      1.9857: real time      1.9903
    TRIAL :  cpu time      2.0117: real time      2.0210
    CORREC:  cpu time      3.4630: real time      3.4723
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      8.0921: real time      8.1173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2022160E-01  (-0.1530299E-01)
 number of electron     771.0000061 magnetization      -0.1872219
 augmentation part      163.9950227 magnetization      -0.2866768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64364.04056402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.18330310
  PAW double counting   =     84595.85307170   -92032.36954601
  entropy T*S    EENTRO =        -0.02742927
  eigenvalues    EBANDS =    -21690.51288299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.62488308 eV

  energy without entropy =    -1001.59745382  energy(sigma->0) =    -1001.61116845


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4594
    SETDIJ:  cpu time      2.0758: real time      2.0812
    TRIAL :  cpu time      1.9469: real time      1.9525
    CORREC:  cpu time      3.4769: real time      3.4862
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.1087: real time      8.1309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522483E-01  (-0.3698666E-02)
 number of electron     771.0000061 magnetization      -0.2215994
 augmentation part      164.0026658 magnetization      -0.2991187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64356.48666809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98207105
  PAW double counting   =     84585.95614864   -92020.21285856
  entropy T*S    EENTRO =        -0.02711438
  eigenvalues    EBANDS =    -21700.14091213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64010791 eV

  energy without entropy =    -1001.61299353  energy(sigma->0) =    -1001.62655072


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




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


    POTLOK:  cpu time      0.4529: real time      0.4542
    SETDIJ:  cpu time      2.0717: real time      2.0770
    TRIAL :  cpu time      1.9819: real time      1.9875
    CORREC:  cpu time      3.4610: real time      3.4702
    CHARGE:  cpu time      0.1836: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      8.1520: real time      8.1743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3690576E-02  (-0.4484419E-04)
 number of electron     771.0000061 magnetization      -0.2201379
 augmentation part      164.0035484 magnetization      -0.2989353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64355.70544638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.00872836
  PAW double counting   =     84583.83697176   -92019.06610577
  entropy T*S    EENTRO =        -0.02712887
  eigenvalues    EBANDS =    -21699.98037253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64379849 eV

  energy without entropy =    -1001.61666962  energy(sigma->0) =    -1001.63023405


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4559
    SETDIJ:  cpu time      2.0832: real time      2.0886
    TRIAL :  cpu time      1.9441: real time      1.9496
    CORREC:  cpu time      3.4496: real time      3.4598
    CHARGE:  cpu time      0.1498: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.0823: real time      8.1057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4543584E-04  (-0.4697582E-04)
 number of electron     771.0000061 magnetization      -0.2201657
 augmentation part      164.0023169 magnetization      -0.2993867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64355.85849594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.00713517
  PAW double counting   =     84584.51631897   -92019.86526661
  entropy T*S    EENTRO =        -0.02712859
  eigenvalues    EBANDS =    -21699.70594709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64384392 eV

  energy without entropy =    -1001.61671533  energy(sigma->0) =    -1001.63027963


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5114: real time      0.5126
    SETDIJ:  cpu time      2.0732: real time      2.0786
    TRIAL :  cpu time      1.8905: real time      1.8959
    CORREC:  cpu time      3.4387: real time      3.4480
    CHARGE:  cpu time      0.1712: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      8.0863: real time      8.1086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5469276E-04  (-0.4163022E-04)
 number of electron     771.0000061 magnetization      -0.2209825
 augmentation part      164.0010644 magnetization      -0.2997252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64355.44773580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98089750
  PAW double counting   =     84585.10110340   -92020.41161272
  entropy T*S    EENTRO =        -0.02712050
  eigenvalues    EBANDS =    -21700.12896284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64389861 eV

  energy without entropy =    -1001.61677811  energy(sigma->0) =    -1001.63033836


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4918: real time      0.4929
    SETDIJ:  cpu time      2.0862: real time      2.0916
    TRIAL :  cpu time      1.9938: real time      1.9994
    CORREC:  cpu time      3.4661: real time      3.4756
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.1969: real time      8.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5420386E-04  (-0.1950954E-04)
 number of electron     771.0000061 magnetization      -0.2202477
 augmentation part      164.0017321 magnetization      -0.2993094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64354.96234290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95224510
  PAW double counting   =     84585.72131865   -92021.01499325
  entropy T*S    EENTRO =        -0.02712778
  eigenvalues    EBANDS =    -21700.60260036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64395282 eV

  energy without entropy =    -1001.61682504  energy(sigma->0) =    -1001.63038893


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4954: real time      0.4966
    SETDIJ:  cpu time      2.0790: real time      2.0844
    TRIAL :  cpu time      1.9280: real time      1.9336
    CORREC:  cpu time      3.4472: real time      3.4568
    CHARGE:  cpu time      0.1842: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      8.1348: real time      8.1574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1960041E-04  (-0.4403977E-04)
 number of electron     771.0000061 magnetization      -0.2228378
 augmentation part      164.0003104 magnetization      -0.2995920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64355.10197407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95468974
  PAW double counting   =     84586.07072631   -92021.44956100
  entropy T*S    EENTRO =        -0.02710202
  eigenvalues    EBANDS =    -21700.38026607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64397242 eV

  energy without entropy =    -1001.61687040  energy(sigma->0) =    -1001.63042141


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5071: real time      0.5086
    SETDIJ:  cpu time      2.0844: real time      2.0898
    TRIAL :  cpu time      2.0104: real time      2.0160
    CORREC:  cpu time     13.8396: real time     13.8773
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time     18.5922: real time     18.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4032458E-04  (-0.2016638E-04)
 number of electron     771.0000061 magnetization      -0.2197965
 augmentation part      163.9976815 magnetization      -0.2977339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64354.57074977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92893143
  PAW double counting   =     84586.39910943   -92021.76263626
  entropy T*S    EENTRO =        -0.02713224
  eigenvalues    EBANDS =    -21700.90110602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64401274 eV

  energy without entropy =    -1001.61688051  energy(sigma->0) =    -1001.63044662


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      2.0796: real time      2.0850
    TRIAL :  cpu time      1.9280: real time      1.9334
    CORREC:  cpu time      3.4583: real time      3.4678
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      8.0901: real time      8.1122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6681294E-05  (-0.1083825E-03)
 number of electron     771.0000061 magnetization      -0.2229697
 augmentation part      163.9970122 magnetization      -0.2993463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.57127080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83981952
  PAW double counting   =     84589.79345548   -92025.30855669
  entropy T*S    EENTRO =        -0.02710070
  eigenvalues    EBANDS =    -21701.65987514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64401942 eV

  energy without entropy =    -1001.61691873  energy(sigma->0) =    -1001.63046908


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      2.0725: real time      2.0779
    TRIAL :  cpu time      2.0034: real time      2.0090
    CORREC:  cpu time      3.5269: real time      3.5366
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      8.2163: real time      8.2386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107140E-03  (-0.3888037E-04)
 number of electron     771.0000061 magnetization      -0.2210577
 augmentation part      163.9993635 magnetization      -0.2994829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.20640572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83201191
  PAW double counting   =     84589.12074855   -92024.53683319
  entropy T*S    EENTRO =        -0.02711976
  eigenvalues    EBANDS =    -21702.11609143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64413014 eV

  energy without entropy =    -1001.61701038  energy(sigma->0) =    -1001.63057026


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      2.0765: real time      2.0820
    TRIAL :  cpu time      1.9809: real time      1.9865
    CORREC:  cpu time      3.4297: real time      3.4388
    CHARGE:  cpu time      0.1495: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      8.0933: real time      8.1149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3705350E-04  (-0.2812968E-04)
 number of electron     771.0000061 magnetization      -0.2239026
 augmentation part      164.0007227 magnetization      -0.3014000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.60400424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84611798
  PAW double counting   =     84589.25549832   -92024.79678479
  entropy T*S    EENTRO =        -0.02709134
  eigenvalues    EBANDS =    -21701.60741516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64416719 eV

  energy without entropy =    -1001.61707585  energy(sigma->0) =    -1001.63062152


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4639
    SETDIJ:  cpu time      2.0794: real time      2.0848
    TRIAL :  cpu time      1.9752: real time      1.9807
    CORREC:  cpu time      3.4653: real time      3.4745
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      8.1374: real time      8.1596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762525E-04  (-0.2155796E-04)
 number of electron     771.0000061 magnetization      -0.2217679
 augmentation part      164.0014177 magnetization      -0.3003534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.47299417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85111864
  PAW double counting   =     84588.26835048   -92023.77254815
  entropy T*S    EENTRO =        -0.02711270
  eigenvalues    EBANDS =    -21701.78056074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64418482 eV

  energy without entropy =    -1001.61707212  energy(sigma->0) =    -1001.63062847


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4973: real time      0.4988
    SETDIJ:  cpu time      2.0659: real time      2.0712
    TRIAL :  cpu time      1.8923: real time      1.8976
    CORREC:  cpu time      3.4814: real time      3.4907
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.0934: real time      8.1152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008084E-04  (-0.1173916E-04)
 number of electron     771.0000061 magnetization      -0.2221297
 augmentation part      164.0012320 magnetization      -0.3000857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.72864314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85817202
  PAW double counting   =     84588.55381298   -92024.10606854
  entropy T*S    EENTRO =        -0.02710909
  eigenvalues    EBANDS =    -21701.48390597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64420490 eV

  energy without entropy =    -1001.61709581  energy(sigma->0) =    -1001.63065035


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5245: real time      0.5260
    SETDIJ:  cpu time      2.0877: real time      2.0928
    TRIAL :  cpu time      1.9544: real time      1.9593
    CORREC:  cpu time      3.4677: real time      3.4769
    CHARGE:  cpu time      0.1735: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      8.2089: real time      8.2305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123753E-04  (-0.1784582E-05)
 number of electron     771.0000061 magnetization      -0.2222794
 augmentation part      164.0012537 magnetization      -0.3000149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.69134575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85881908
  PAW double counting   =     84588.37557593   -92023.89267569
  entropy T*S    EENTRO =        -0.02710760
  eigenvalues    EBANDS =    -21701.55702107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421614 eV

  energy without entropy =    -1001.61710854  energy(sigma->0) =    -1001.63066234


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4912
    SETDIJ:  cpu time      2.0803: real time      2.0852
    TRIAL :  cpu time      1.9364: real time      1.9412
    CORREC:  cpu time      3.4521: real time      3.4616
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      8.1164: real time      8.1395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621403E-05  (-0.9946142E-06)
 number of electron     771.0000061 magnetization      -0.2218972
 augmentation part      164.0014987 magnetization      -0.2998594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.69215168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85993316
  PAW double counting   =     84588.28682633   -92023.79246616
  entropy T*S    EENTRO =        -0.02711141
  eigenvalues    EBANDS =    -21701.56879225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421776 eV

  energy without entropy =    -1001.61710635  energy(sigma->0) =    -1001.63066205


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5028: real time      0.5040
    SETDIJ:  cpu time      2.0869: real time      2.0923
    TRIAL :  cpu time      1.8876: real time      1.8930
    CORREC:  cpu time      3.4678: real time      3.4775
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      8.0958: real time      8.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9513606E-06  (-0.3037947E-05)
 number of electron     771.0000061 magnetization      -0.2220704
 augmentation part      164.0019669 magnetization      -0.2998474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.75608769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86226974
  PAW double counting   =     84588.30964515   -92023.82543763
  entropy T*S    EENTRO =        -0.02710968
  eigenvalues    EBANDS =    -21701.49703731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64421871 eV

  energy without entropy =    -1001.61710902  energy(sigma->0) =    -1001.63066387


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      2.0739: real time      2.0792
    TRIAL :  cpu time      1.9180: real time      1.9235
    CORREC:  cpu time      3.0426: real time      3.0505
    CHARGE:  cpu time      0.1522: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6418: real time      7.6627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140413E-05  ( 0.1606376E-05)
 number of electron     771.0000061 magnetization      -0.2221007
 augmentation part      164.0021126 magnetization      -0.2998750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.81789268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86713908
  PAW double counting   =     84588.12309154   -92023.63446853
  entropy T*S    EENTRO =        -0.02710938
  eigenvalues    EBANDS =    -21701.44452303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422285 eV

  energy without entropy =    -1001.61711347  energy(sigma->0) =    -1001.63066816


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      2.0791: real time      2.0844
    TRIAL :  cpu time      1.9063: real time      1.9118
    CORREC:  cpu time      3.0168: real time      3.0248
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.6084: real time      7.6292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274602E-05  ( 0.1148132E-05)
 number of electron     771.0000061 magnetization      -0.2220003
 augmentation part      164.0022935 magnetization      -0.2998512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.82172196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86764157
  PAW double counting   =     84588.09306577   -92023.60524637
  entropy T*S    EENTRO =        -0.02711038
  eigenvalues    EBANDS =    -21701.44039420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422412 eV

  energy without entropy =    -1001.61711374  energy(sigma->0) =    -1001.63066893


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4553
    SETDIJ:  cpu time      2.0815: real time      2.0869
    TRIAL :  cpu time      1.8911: real time      1.8965
    CORREC:  cpu time      3.0477: real time      3.0557
    CHARGE:  cpu time      0.1869: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      7.6623: real time      7.6830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052860E-05  ( 0.7193456E-06)
 number of electron     771.0000061 magnetization      -0.2221347
 augmentation part      164.0023942 magnetization      -0.2999048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84053723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86843089
  PAW double counting   =     84588.08975471   -92023.60692006
  entropy T*S    EENTRO =        -0.02710904
  eigenvalues    EBANDS =    -21701.41738356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422518 eV

  energy without entropy =    -1001.61711613  energy(sigma->0) =    -1001.63067066


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5380: real time      0.5393
    SETDIJ:  cpu time      2.0741: real time      2.0795
    TRIAL :  cpu time      1.9063: real time      1.9118
    CORREC:  cpu time      2.9759: real time      2.9838
    CHARGE:  cpu time      0.1488: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.6445: real time      7.6651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065200E-05  ( 0.1926354E-05)
 number of electron     771.0000061 magnetization      -0.2219134
 augmentation part      164.0025977 magnetization      -0.2998325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83230142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86854439
  PAW double counting   =     84588.05207595   -92023.56832822
  entropy T*S    EENTRO =        -0.02711125
  eigenvalues    EBANDS =    -21701.42664835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422624 eV

  energy without entropy =    -1001.61711499  energy(sigma->0) =    -1001.63067062


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      2.0842: real time      2.0896
    TRIAL :  cpu time      1.9811: real time      1.9867
    CORREC:  cpu time      3.0169: real time      3.0247
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6951: real time      7.7158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9289652E-06  ( 0.1147089E-05)
 number of electron     771.0000061 magnetization      -0.2222436
 augmentation part      164.0026298 magnetization      -0.2999509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.86237953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86947344
  PAW double counting   =     84588.07379698   -92023.59820754
  entropy T*S    EENTRO =        -0.02710796
  eigenvalues    EBANDS =    -21701.38933972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422717 eV

  energy without entropy =    -1001.61711921  energy(sigma->0) =    -1001.63067319


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4758: real time      0.4771
    SETDIJ:  cpu time      2.0888: real time      2.0942
    TRIAL :  cpu time      1.9918: real time      1.9975
    CORREC:  cpu time      2.9760: real time      2.9838
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.6825: real time      7.7035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148961E-05  ( 0.5048241E-06)
 number of electron     771.0000061 magnetization      -0.2221764
 augmentation part      164.0029505 magnetization      -0.2999344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83072834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86896037
  PAW double counting   =     84588.00963256   -92023.52841826
  entropy T*S    EENTRO =        -0.02710863
  eigenvalues    EBANDS =    -21701.42610714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64422832 eV

  energy without entropy =    -1001.61711969  energy(sigma->0) =    -1001.63067401


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      2.0749: real time      2.0803
    TRIAL :  cpu time      1.9284: real time      1.9340
    CORREC:  cpu time      3.6102: real time      3.6201
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.2206: real time      8.2430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2723464E-05  (-0.1032237E-05)
 number of electron     771.0000061 magnetization      -0.2213053
 augmentation part      164.0034820 magnetization      -0.2996328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84744381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86975797
  PAW double counting   =     84587.99412830   -92023.52044878
  entropy T*S    EENTRO =        -0.02711730
  eigenvalues    EBANDS =    -21701.40265655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423104 eV

  energy without entropy =    -1001.61711374  energy(sigma->0) =    -1001.63067239


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4619
    SETDIJ:  cpu time      2.0753: real time      2.0806
    TRIAL :  cpu time      1.9137: real time      1.9191
    CORREC:  cpu time      3.5379: real time      3.5473
    CHARGE:  cpu time      0.1537: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      8.1421: real time      8.1642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881272E-06  (-0.2063358E-05)
 number of electron     771.0000061 magnetization      -0.2221563
 augmentation part      164.0032920 magnetization      -0.2999319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.94652228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87215786
  PAW double counting   =     84588.11753172   -92023.67128282
  entropy T*S    EENTRO =        -0.02710883
  eigenvalues    EBANDS =    -21701.27853886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423123 eV

  energy without entropy =    -1001.61712240  energy(sigma->0) =    -1001.63067682


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4789
    SETDIJ:  cpu time      2.0683: real time      2.0737
    TRIAL :  cpu time      1.9286: real time      1.9341
    CORREC:  cpu time      2.9694: real time      2.9772
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6049: real time      7.6254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2303525E-05  ( 0.4584916E-06)
 number of electron     771.0000061 magnetization      -0.2219861
 augmentation part      164.0034540 magnetization      -0.2998722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.85608974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87017268
  PAW double counting   =     84587.98326977   -92023.51856105
  entropy T*S    EENTRO =        -0.02711052
  eigenvalues    EBANDS =    -21701.38545682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423353 eV

  energy without entropy =    -1001.61712301  energy(sigma->0) =    -1001.63067827


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      2.0733: real time      2.0789
    TRIAL :  cpu time      2.0247: real time      2.0311
    CORREC:  cpu time      2.9394: real time      2.9474
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.6435: real time      7.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8194766E-06  ( 0.1688806E-06)
 number of electron     771.0000061 magnetization      -0.2220971
 augmentation part      164.0035303 magnetization      -0.2999120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.87386001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87057589
  PAW double counting   =     84588.00491159   -92023.54640339
  entropy T*S    EENTRO =        -0.02710942
  eigenvalues    EBANDS =    -21701.36188836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423435 eV

  energy without entropy =    -1001.61712494  energy(sigma->0) =    -1001.63067965


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      2.0714: real time      2.0768
    TRIAL :  cpu time      1.9856: real time      1.9913
    CORREC:  cpu time      3.0238: real time      3.0318
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6840: real time      7.7047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7937633E-06  ( 0.4405242E-06)
 number of electron     771.0000061 magnetization      -0.2219203
 augmentation part      164.0036833 magnetization      -0.2998504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.86246576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87033909
  PAW double counting   =     84587.98516392   -92023.52668899
  entropy T*S    EENTRO =        -0.02711118
  eigenvalues    EBANDS =    -21701.37301444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423515 eV

  energy without entropy =    -1001.61712397  energy(sigma->0) =    -1001.63067956


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




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4551
    SETDIJ:  cpu time      2.0707: real time      2.0761
    TRIAL :  cpu time      2.0543: real time      2.0600
    CORREC:  cpu time      2.9436: real time      2.9513
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.6770: real time      7.6977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6392220E-06  ( 0.8750276E-06)
 number of electron     771.0000061 magnetization      -0.2222008
 augmentation part      164.0036970 magnetization      -0.2999496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.88182217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87078047
  PAW double counting   =     84588.01107623   -92023.55923239
  entropy T*S    EENTRO =        -0.02710838
  eigenvalues    EBANDS =    -21701.34746719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423579 eV

  energy without entropy =    -1001.61712740  energy(sigma->0) =    -1001.63068160


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




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      2.0746: real time      2.0800
    TRIAL :  cpu time      1.9226: real time      1.9280
    CORREC:  cpu time      2.9849: real time      2.9926
    CHARGE:  cpu time      0.1763: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      7.6176: real time      7.6383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7113413E-06  ( 0.3257485E-06)
 number of electron     771.0000061 magnetization      -0.2221732
 augmentation part      164.0039300 magnetization      -0.2999409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.85190121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87011895
  PAW double counting   =     84587.96624294   -92023.51004195
  entropy T*S    EENTRO =        -0.02710866
  eigenvalues    EBANDS =    -21701.38108730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423650 eV

  energy without entropy =    -1001.61712784  energy(sigma->0) =    -1001.63068217


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




--------------------------------------- Iteration      8(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      2.0760: real time      2.0814
    TRIAL :  cpu time      1.9083: real time      1.9137
    CORREC:  cpu time      3.4251: real time      3.4345
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      8.0164: real time      8.0382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638517E-05  (-0.3401984E-06)
 number of electron     771.0000061 magnetization      -0.2218182
 augmentation part      164.0040993 magnetization      -0.2998163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.85495865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87018660
  PAW double counting   =     84587.96835439   -92023.51807361
  entropy T*S    EENTRO =        -0.02711220
  eigenvalues    EBANDS =    -21701.37217865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423814 eV

  energy without entropy =    -1001.61712594  energy(sigma->0) =    -1001.63068204


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




--------------------------------------- Iteration      8(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      2.2376: real time      2.2434
    TRIAL :  cpu time      1.9904: real time      1.9957
    CORREC:  cpu time      2.9457: real time      2.9535
    CHARGE:  cpu time      0.1563: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7886: real time      7.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3486348E-06  ( 0.1896535E-06)
 number of electron     771.0000061 magnetization      -0.2218188
 augmentation part      164.0042757 magnetization      -0.2998181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.89237723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87099141
  PAW double counting   =     84588.02417432   -92023.58381147
  entropy T*S    EENTRO =        -0.02711219
  eigenvalues    EBANDS =    -21701.32564376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423849 eV

  energy without entropy =    -1001.61712630  energy(sigma->0) =    -1001.63068239


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




--------------------------------------- Iteration      8(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      2.0657: real time      2.0710
    TRIAL :  cpu time      1.8765: real time      1.8819
    CORREC:  cpu time      3.4194: real time      3.4284
    CHARGE:  cpu time      0.1821: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      8.0086: real time      8.0305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1241686E-05  (-0.5243092E-06)
 number of electron     771.0000061 magnetization      -0.2222906
 augmentation part      164.0041968 magnetization      -0.2999849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.89217359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87094113
  PAW double counting   =     84588.02711598   -92023.59158728
  entropy T*S    EENTRO =        -0.02710749
  eigenvalues    EBANDS =    -21701.32096422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64423973 eV

  energy without entropy =    -1001.61713224  energy(sigma->0) =    -1001.63068598


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




--------------------------------------- Iteration      8(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      2.0821: real time      2.0875
    TRIAL :  cpu time      1.9207: real time      1.9263
    CORREC:  cpu time      3.4471: real time      3.4565
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      8.0808: real time      8.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5725160E-06  (-0.3223319E-06)
 number of electron     771.0000061 magnetization      -0.2219635
 augmentation part      164.0043117 magnetization      -0.2998699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84161236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86979559
  PAW double counting   =     84587.95547210   -92023.51060304
  entropy T*S    EENTRO =        -0.02711075
  eigenvalues    EBANDS =    -21701.37972556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424030 eV

  energy without entropy =    -1001.61712955  energy(sigma->0) =    -1001.63068492


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




--------------------------------------- Iteration      8(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5075: real time      0.5087
    SETDIJ:  cpu time      2.0809: real time      2.0864
    TRIAL :  cpu time      1.8757: real time      1.8811
    CORREC:  cpu time      2.9649: real time      2.9727
    CHARGE:  cpu time      0.1531: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.5831: real time      7.6036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3239402E-06  ( 0.8056761E-07)
 number of electron     771.0000061 magnetization      -0.2219738
 augmentation part      164.0043766 magnetization      -0.2998740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.87507138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87050100
  PAW double counting   =     84588.00587631   -92023.56866761
  entropy T*S    EENTRO =        -0.02711065
  eigenvalues    EBANDS =    -21701.33930864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424062 eV

  energy without entropy =    -1001.61712998  energy(sigma->0) =    -1001.63068530


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




--------------------------------------- Iteration      8(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4989: real time      0.5003
    SETDIJ:  cpu time      2.0733: real time      2.0786
    TRIAL :  cpu time      2.0057: real time      2.0113
    CORREC:  cpu time      2.9755: real time      2.9834
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.7120: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5749025E-06  ( 0.8663871E-07)
 number of electron     771.0000061 magnetization      -0.2221103
 augmentation part      164.0043936 magnetization      -0.2999222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.87299865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87041076
  PAW double counting   =     84588.00591097   -92023.57012531
  entropy T*S    EENTRO =        -0.02710929
  eigenvalues    EBANDS =    -21701.33986878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424120 eV

  energy without entropy =    -1001.61713191  energy(sigma->0) =    -1001.63068656


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




--------------------------------------- Iteration      8(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4932
    SETDIJ:  cpu time      2.0728: real time      2.0782
    TRIAL :  cpu time      1.9300: real time      1.9355
    CORREC:  cpu time      2.9841: real time      2.9919
    CHARGE:  cpu time      0.1776: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      7.6573: real time      7.6782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4993199E-06  ( 0.4535599E-06)
 number of electron     771.0000061 magnetization      -0.2219129
 augmentation part      164.0045018 magnetization      -0.2998528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.85813598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87005470
  PAW double counting   =     84587.98658765   -92023.54919273
  entropy T*S    EENTRO =        -0.02711125
  eigenvalues    EBANDS =    -21701.35598651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424170 eV

  energy without entropy =    -1001.61713044  energy(sigma->0) =    -1001.63068607


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




--------------------------------------- Iteration      8(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4987: real time      0.4999
    SETDIJ:  cpu time      2.0725: real time      2.0779
    TRIAL :  cpu time      1.9510: real time      1.9565
    CORREC:  cpu time      2.9646: real time      2.9723
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.6454: real time      7.6656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3723253E-06  ( 0.1241163E-06)
 number of electron     771.0000061 magnetization      -0.2219420
 augmentation part      164.0046168 magnetization      -0.2998632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.87846957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87047075
  PAW double counting   =     84588.01878359   -92023.58726715
  entropy T*S    EENTRO =        -0.02711096
  eigenvalues    EBANDS =    -21701.33018888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424207 eV

  energy without entropy =    -1001.61713111  energy(sigma->0) =    -1001.63068659


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




--------------------------------------- Iteration      8(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5175: real time      0.5190
    SETDIJ:  cpu time      2.0822: real time      2.0876
    TRIAL :  cpu time      1.9042: real time      1.9096
    CORREC:  cpu time      2.9646: real time      2.9725
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6252: real time      7.6460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059365E-05  ( 0.2037602E-06)
 number of electron     771.0000061 magnetization      -0.2221703
 augmentation part      164.0046013 magnetization      -0.2999434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.87393152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87029187
  PAW double counting   =     84588.01828528   -92023.58933571
  entropy T*S    EENTRO =        -0.02710869
  eigenvalues    EBANDS =    -21701.33198254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424313 eV

  energy without entropy =    -1001.61713444  energy(sigma->0) =    -1001.63068879


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




--------------------------------------- Iteration      8(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5002: real time      0.5017
    SETDIJ:  cpu time      2.0759: real time      2.0813
    TRIAL :  cpu time      1.8785: real time      1.8835
    CORREC:  cpu time      2.9412: real time      2.9488
    CHARGE:  cpu time      0.1579: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5549: real time      7.5753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4535977E-06  ( 0.1040137E-06)
 number of electron     771.0000061 magnetization      -0.2221644
 augmentation part      164.0047205 magnetization      -0.2999408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84886625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86969923
  PAW double counting   =     84587.98462824   -92023.55172269
  entropy T*S    EENTRO =        -0.02710875
  eigenvalues    EBANDS =    -21701.36041387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424358 eV

  energy without entropy =    -1001.61713484  energy(sigma->0) =    -1001.63068921


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




--------------------------------------- Iteration      8(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4857
    SETDIJ:  cpu time      2.0706: real time      2.0759
    TRIAL :  cpu time      1.9098: real time      1.9152
    CORREC:  cpu time      3.4623: real time      3.4717
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      8.0886: real time      8.1106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9922805E-06  (-0.2223259E-06)
 number of electron     771.0000061 magnetization      -0.2218327
 augmentation part      164.0048582 magnetization      -0.2998235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84729064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86956534
  PAW double counting   =     84587.98934775   -92023.55958381
  entropy T*S    EENTRO =        -0.02711205
  eigenvalues    EBANDS =    -21701.35871492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424458 eV

  energy without entropy =    -1001.61713252  energy(sigma->0) =    -1001.63068855


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




--------------------------------------- Iteration      8(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4787
    SETDIJ:  cpu time      2.0775: real time      2.0828
    TRIAL :  cpu time      1.9389: real time      1.9439
    CORREC:  cpu time      3.4154: real time      3.4249
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      8.0596: real time      8.0811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2181623E-06  (-0.3898259E-06)
 number of electron     771.0000061 magnetization      -0.2223394
 augmentation part      164.0047660 magnetization      -0.3000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.88141084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87027168
  PAW double counting   =     84588.04220144   -92023.62114732
  entropy T*S    EENTRO =        -0.02710700
  eigenvalues    EBANDS =    -21701.31658814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424479 eV

  energy without entropy =    -1001.61713779  energy(sigma->0) =    -1001.63069129


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




--------------------------------------- Iteration      8(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4575
    SETDIJ:  cpu time      2.0809: real time      2.0863
    TRIAL :  cpu time      1.8808: real time      1.8861
    CORREC:  cpu time      3.4624: real time      3.4718
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      8.0460: real time      8.0677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3860769E-06  (-0.3273061E-06)
 number of electron     771.0000061 magnetization      -0.2220125
 augmentation part      164.0048717 magnetization      -0.2998869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.82777794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86906222
  PAW double counting   =     84587.96656528   -92023.53575657
  entropy T*S    EENTRO =        -0.02711026
  eigenvalues    EBANDS =    -21701.37877161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424518 eV

  energy without entropy =    -1001.61713492  energy(sigma->0) =    -1001.63069005


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




--------------------------------------- Iteration      8(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4855
    SETDIJ:  cpu time      2.0780: real time      2.0836
    TRIAL :  cpu time      1.8890: real time      1.8943
    CORREC:  cpu time      3.0517: real time      3.0596
    CHARGE:  cpu time      0.1491: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.6530: real time      7.6741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3237365E-06  ( 0.2998760E-07)
 number of electron     771.0000061 magnetization      -0.2219920
 augmentation part      164.0049253 magnetization      -0.2998801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.86119508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86976638
  PAW double counting   =     84588.01686707   -92023.59353298
  entropy T*S    EENTRO =        -0.02711046
  eigenvalues    EBANDS =    -21701.33858108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424550 eV

  energy without entropy =    -1001.61713504  energy(sigma->0) =    -1001.63069027


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




--------------------------------------- Iteration      8(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4561
    SETDIJ:  cpu time      2.0688: real time      2.0743
    TRIAL :  cpu time      1.8968: real time      1.9022
    CORREC:  cpu time      2.9954: real time      3.0033
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5752: real time      7.5956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895984E-06  ( 0.3635868E-07)
 number of electron     771.0000061 magnetization      -0.2221032
 augmentation part      164.0049391 magnetization      -0.2999196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.86235785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86974260
  PAW double counting   =     84588.02174301   -92023.60023128
  entropy T*S    EENTRO =        -0.02710936
  eigenvalues    EBANDS =    -21701.33557236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424589 eV

  energy without entropy =    -1001.61713654  energy(sigma->0) =    -1001.63069121


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




--------------------------------------- Iteration      8(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      2.0683: real time      2.0738
    TRIAL :  cpu time      1.9096: real time      1.9151
    CORREC:  cpu time      3.0165: real time      3.0245
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6020: real time      7.6229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3979512E-06  ( 0.1082713E-06)
 number of electron     771.0000061 magnetization      -0.2219503
 augmentation part      164.0050266 magnetization      -0.2998660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84974675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86942045
  PAW double counting   =     84588.00621303   -92023.58350451
  entropy T*S    EENTRO =        -0.02711088
  eigenvalues    EBANDS =    -21701.34905959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424629 eV

  energy without entropy =    -1001.61713541  energy(sigma->0) =    -1001.63069085


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




--------------------------------------- Iteration      8(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      2.0755: real time      2.0808
    TRIAL :  cpu time      1.8961: real time      1.9016
    CORREC:  cpu time      3.0443: real time      3.0523
    CHARGE:  cpu time      0.1759: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      7.6479: real time      7.6683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3026071E-06  ( 0.5804281E-07)
 number of electron     771.0000061 magnetization      -0.2219736
 augmentation part      164.0051230 magnetization      -0.2998749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.86496159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86970753
  PAW double counting   =     84588.03131099   -92023.61337597
  entropy T*S    EENTRO =        -0.02711065
  eigenvalues    EBANDS =    -21701.32935711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424659 eV

  energy without entropy =    -1001.61713594  energy(sigma->0) =    -1001.63069127


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




--------------------------------------- Iteration      8(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4755
    SETDIJ:  cpu time      2.0652: real time      2.0707
    TRIAL :  cpu time      1.9103: real time      1.9159
    CORREC:  cpu time      2.9801: real time      2.9880
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.5807: real time      7.6014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8171046E-06  ( 0.5828108E-07)
 number of electron     771.0000061 magnetization      -0.2221430
 augmentation part      164.0051203 magnetization      -0.2999351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.86020918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86949118
  PAW double counting   =     84588.03108112   -92023.61562217
  entropy T*S    EENTRO =        -0.02710896
  eigenvalues    EBANDS =    -21701.33141815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424741 eV

  energy without entropy =    -1001.61713845  energy(sigma->0) =    -1001.63069293


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




--------------------------------------- Iteration      8(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4562
    SETDIJ:  cpu time      2.0800: real time      2.0856
    TRIAL :  cpu time      1.9411: real time      1.9463
    CORREC:  cpu time      2.9972: real time      3.0051
    CHARGE:  cpu time      0.1538: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.6282: real time      7.6491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3882451E-06  ( 0.5112141E-07)
 number of electron     771.0000061 magnetization      -0.2221303
 augmentation part      164.0052272 magnetization      -0.2999321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84108625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86901709
  PAW double counting   =     84588.00617378   -92023.58815315
  entropy T*S    EENTRO =        -0.02710909
  eigenvalues    EBANDS =    -21701.35263076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424780 eV

  energy without entropy =    -1001.61713871  energy(sigma->0) =    -1001.63069326


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




--------------------------------------- Iteration      8(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      2.0731: real time      2.0785
    TRIAL :  cpu time      1.9202: real time      1.9266
    CORREC:  cpu time      3.0608: real time      3.0721
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.6672: real time      7.6922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7833441E-06  ( 0.4322731E-05)
 number of electron     771.0000061 magnetization      -0.2219257
 augmentation part      164.0053272 magnetization      -0.2998609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83959362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86885919
  PAW double counting   =     84588.01091584   -92023.59613710
  entropy T*S    EENTRO =        -0.02711113
  eigenvalues    EBANDS =    -21701.35072425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424858 eV

  energy without entropy =    -1001.61713746  energy(sigma->0) =    -1001.63069302


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




--------------------------------------- Iteration      8(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      2.0836: real time      2.0885
    TRIAL :  cpu time      1.9340: real time      1.9391
    CORREC:  cpu time      3.0682: real time      3.0764
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.7201: real time      7.7401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2299348E-06  ( 0.3754572E-07)
 number of electron     771.0000061 magnetization      -0.2219245
 augmentation part      164.0054359 magnetization      -0.2998629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.85990970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86924874
  PAW double counting   =     84588.04357383   -92023.63466982
  entropy T*S    EENTRO =        -0.02711114
  eigenvalues    EBANDS =    -21701.32492119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424881 eV

  energy without entropy =    -1001.61713767  energy(sigma->0) =    -1001.63069324


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




--------------------------------------- Iteration      8(  56)  ---------------------------------------


    POTLOK:  cpu time      0.5372: real time      0.5388
    SETDIJ:  cpu time      2.0644: real time      2.0698
    TRIAL :  cpu time      1.9359: real time      1.9414
    CORREC:  cpu time      3.0520: real time      3.0593
    CHARGE:  cpu time      0.1709: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.7613: real time      7.7818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7802300E-06  ( 0.4361744E-06)
 number of electron     771.0000061 magnetization      -0.2222277
 augmentation part      164.0053964 magnetization      -0.2999710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.85747281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86906610
  PAW double counting   =     84588.04700655   -92023.64154426
  entropy T*S    EENTRO =        -0.02710811
  eigenvalues    EBANDS =    -21701.32373448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64424959 eV

  energy without entropy =    -1001.61714148  energy(sigma->0) =    -1001.63069553


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




--------------------------------------- Iteration      8(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      2.0734: real time      2.0783
    TRIAL :  cpu time      1.9727: real time      1.9776
    CORREC:  cpu time      3.4804: real time      3.4900
    CHARGE:  cpu time      0.1851: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      8.1772: real time      8.1985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4046888E-06  (-0.1454206E-06)
 number of electron     771.0000061 magnetization      -0.2220013
 augmentation part      164.0054781 magnetization      -0.2998921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.82454287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86829221
  PAW double counting   =     84588.00161942   -92023.59082834
  entropy T*S    EENTRO =        -0.02711037
  eigenvalues    EBANDS =    -21701.36122275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425000 eV

  energy without entropy =    -1001.61713962  energy(sigma->0) =    -1001.63069481


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




--------------------------------------- Iteration      8(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4564
    SETDIJ:  cpu time      2.0642: real time      2.0707
    TRIAL :  cpu time      1.9903: real time      1.9974
    CORREC:  cpu time      2.9493: real time      2.9571
    CHARGE:  cpu time      0.1651: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.6250: real time      7.6484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1555454E-06  ( 0.1500684E-07)
 number of electron     771.0000061 magnetization      -0.2220124
 augmentation part      164.0055272 magnetization      -0.2998980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84716145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86874907
  PAW double counting   =     84588.03639751   -92023.63102921
  entropy T*S    EENTRO =        -0.02711026
  eigenvalues    EBANDS =    -21701.33363614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425015 eV

  energy without entropy =    -1001.61713989  energy(sigma->0) =    -1001.63069502


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




--------------------------------------- Iteration      8(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      2.0779: real time      2.0834
    TRIAL :  cpu time      2.0872: real time      2.0931
    CORREC:  cpu time      2.9953: real time      3.0031
    CHARGE:  cpu time      0.1491: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.7711: real time      7.7956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4040630E-06  ( 0.1472563E-07)
 number of electron     771.0000061 magnetization      -0.2221030
 augmentation part      164.0055455 magnetization      -0.2999313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84438114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86861677
  PAW double counting   =     84588.03583074   -92023.63178142
  entropy T*S    EENTRO =        -0.02710936
  eigenvalues    EBANDS =    -21701.33496569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425056 eV

  energy without entropy =    -1001.61714120  energy(sigma->0) =    -1001.63069588


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




--------------------------------------- Iteration      8(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      2.0744: real time      2.0798
    TRIAL :  cpu time      1.8990: real time      1.9044
    CORREC:  cpu time      2.9709: real time      2.9786
    CHARGE:  cpu time      0.1793: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      7.5771: real time      7.5973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3631430E-06  ( 0.3616810E-07)
 number of electron     771.0000061 magnetization      -0.2219845
 augmentation part      164.0056203 magnetization      -0.2998908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83374316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86833039
  PAW double counting   =     84588.02290764   -92023.61820553
  entropy T*S    EENTRO =        -0.02711054
  eigenvalues    EBANDS =    -21701.34597135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425092 eV

  energy without entropy =    -1001.61714038  energy(sigma->0) =    -1001.63069565


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




--------------------------------------- Iteration      8(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      2.0811: real time      2.0865
    TRIAL :  cpu time      2.0350: real time      2.0408
    CORREC:  cpu time      3.0185: real time      3.0265
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.7461: real time      7.7672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2588058E-06  ( 0.2430985E-07)
 number of electron     771.0000061 magnetization      -0.2220041
 augmentation part      164.0057056 magnetization      -0.2998994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84512293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86852798
  PAW double counting   =     84588.04209213   -92023.64136467
  entropy T*S    EENTRO =        -0.02711034
  eigenvalues    EBANDS =    -21701.33081360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425118 eV

  energy without entropy =    -1001.61714083  energy(sigma->0) =    -1001.63069601


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




--------------------------------------- Iteration      8(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      2.0691: real time      2.0745
    TRIAL :  cpu time      1.8923: real time      1.8976
    CORREC:  cpu time      2.9320: real time      2.9397
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5019: real time      7.5221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6975606E-06  ( 0.1897110E-07)
 number of electron     771.0000061 magnetization      -0.2221268
 augmentation part      164.0057090 magnetization      -0.2999428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.84052111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86831006
  PAW double counting   =     84588.04118022   -92023.64280945
  entropy T*S    EENTRO =        -0.02710912
  eigenvalues    EBANDS =    -21701.33284171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425188 eV

  energy without entropy =    -1001.61714276  energy(sigma->0) =    -1001.63069732


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




--------------------------------------- Iteration      8(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      2.0649: real time      2.0702
    TRIAL :  cpu time      2.0593: real time      2.0651
    CORREC:  cpu time      2.9481: real time      2.9558
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.6797: real time      7.7005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3410969E-06  ( 0.2315198E-07)
 number of electron     771.0000061 magnetization      -0.2221137
 augmentation part      164.0057955 magnetization      -0.2999388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.82639090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86794802
  PAW double counting   =     84588.02315698   -92023.62313792
  entropy T*S    EENTRO =        -0.02710925
  eigenvalues    EBANDS =    -21701.34825972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425222 eV

  energy without entropy =    -1001.61714297  energy(sigma->0) =    -1001.63069759


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




--------------------------------------- Iteration      8(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4541
    SETDIJ:  cpu time      2.0752: real time      2.0801
    TRIAL :  cpu time      1.9671: real time      1.9723
    CORREC:  cpu time      2.9373: real time      2.9450
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.5854: real time      7.6072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6271002E-06  ( 0.5770618E-07)
 number of electron     771.0000061 magnetization      -0.2219838
 augmentation part      164.0058665 magnetization      -0.2998936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.82530656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86781450
  PAW double counting   =     84588.02714830   -92023.62994464
  entropy T*S    EENTRO =        -0.02711055
  eigenvalues    EBANDS =    -21701.34639564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425284 eV

  energy without entropy =    -1001.61714230  energy(sigma->0) =    -1001.63069757


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




--------------------------------------- Iteration      8(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4603
    SETDIJ:  cpu time      2.0630: real time      2.0684
    TRIAL :  cpu time      1.9182: real time      1.9236
    CORREC:  cpu time      2.9354: real time      2.9431
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.5291: real time      7.5493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1905573E-06  ( 0.1936816E-07)
 number of electron     771.0000061 magnetization      -0.2219968
 augmentation part      164.0059419 magnetization      -0.2998992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83796677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86804569
  PAW double counting   =     84588.04802759   -92023.65483082
  entropy T*S    EENTRO =        -0.02711042
  eigenvalues    EBANDS =    -21701.32995863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425304 eV

  energy without entropy =    -1001.61714262  energy(sigma->0) =    -1001.63069783


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




--------------------------------------- Iteration      8(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      2.0631: real time      2.0686
    TRIAL :  cpu time      1.9455: real time      1.9509
    CORREC:  cpu time      2.9228: real time      2.9306
    CHARGE:  cpu time      0.1555: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.5415: real time      7.5622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5948241E-06  ( 0.2348659E-07)
 number of electron     771.0000061 magnetization      -0.2221508
 augmentation part      164.0059322 magnetization      -0.2999540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83435244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86786123
  PAW double counting   =     84588.04817755   -92023.65719495
  entropy T*S    EENTRO =        -0.02710888
  eigenvalues    EBANDS =    -21701.33117505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425363 eV

  energy without entropy =    -1001.61714475  energy(sigma->0) =    -1001.63069919


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




--------------------------------------- Iteration      8(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      2.1427: real time      2.1482
    TRIAL :  cpu time      1.9573: real time      1.9628
    CORREC:  cpu time      2.9260: real time      2.9337
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.6316: real time      7.6518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3188325E-06  ( 0.1747100E-07)
 number of electron     771.0000061 magnetization      -0.2221513
 augmentation part      164.0060064 magnetization      -0.2999559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.81711273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86743655
  PAW double counting   =     84588.02532162   -92023.63192532
  entropy T*S    EENTRO =        -0.02710888
  eigenvalues    EBANDS =    -21701.35040564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425395 eV

  energy without entropy =    -1001.61714507  energy(sigma->0) =    -1001.63069951


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




--------------------------------------- Iteration      8(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4665
    SETDIJ:  cpu time      2.0725: real time      2.0779
    TRIAL :  cpu time      1.9400: real time      1.9454
    CORREC:  cpu time      3.4432: real time      3.4524
    CHARGE:  cpu time      0.1506: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.0724: real time      8.0947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5287147E-06  (-0.7787390E-07)
 number of electron     771.0000061 magnetization      -0.2219661
 augmentation part      164.0060832 magnetization      -0.2998916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.81443540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86726670
  PAW double counting   =     84588.02684270   -92023.63567841
  entropy T*S    EENTRO =        -0.02711072
  eigenvalues    EBANDS =    -21701.35068164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425448 eV

  energy without entropy =    -1001.61714375  energy(sigma->0) =    -1001.63069912


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




--------------------------------------- Iteration      8(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      2.0804: real time      2.0858
    TRIAL :  cpu time      1.9134: real time      1.9188
    CORREC:  cpu time      2.9426: real time      2.9503
    EDDIAG:  cpu time      0.5113: real time      0.5125
    CHARGE:  cpu time      0.1629: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      8.0677: real time      8.0893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8138886E-07  ( 0.1197567E-07)
 number of electron     771.0000061 magnetization      -0.2219689
 augmentation part      164.0061465 magnetization      -0.2998946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.30819032
  Ewald energy   TEWEN  =     -5298.29549148
  -Hartree energ DENC   =    -64353.83278424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86762484
  PAW double counting   =     84588.05575043   -92023.66945000
  entropy T*S    EENTRO =        -0.02711070
  eigenvalues    EBANDS =    -21701.32782532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64425456 eV

  energy without entropy =    -1001.61714386  energy(sigma->0) =    -1001.63069921


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


  average scaling for gradient   0.4215


 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 -89.9102       2 -54.7179       3 -51.9020       4 -53.6907       5 -55.0477
       6 -50.7891       7 -50.7705       8 -52.0973       9 -50.8843      10-104.0446
      11-105.1740      12-104.1980      13-104.8931      14-105.4646      15-104.0492
      16-105.1916      17-106.1754      18-105.8112      19-105.4530      20-105.4146
      21-105.2628      22-104.4920      23-105.6401      24 -85.3134      25 -85.5168
      26 -86.2304      27 -85.3357      28 -85.3709      29 -84.7726      30 -85.2917
      31 -83.9323      32 -86.7292      33 -85.5509      34 -84.4072      35 -85.3627
      36 -85.5338      37 -86.3372      38-126.0803      39-123.0236      40-125.5199
      41-126.5642      42-126.8268      43-125.5952      44-125.3835      45-125.1432
      46-123.3118      47-123.4969      48-127.1891      49-125.3616      50-124.9803
      51-125.6268      52-125.3878      53-124.8247      54-124.3841      55-123.2631
      56-123.4528      57-122.7889      58-125.3633      59-126.4862      60-127.1334
      61-125.4492      62-124.9328      63-125.4245      64-124.3675      65-125.4163
      66-124.9447      67-125.1795      68-125.4320      69-122.7599      70-125.5643
      71-127.4250      72-123.0397      73-126.3169      74-123.6844      75-123.0484
      76-125.0196      77-127.2750      78-126.8416      79-126.7552      80-123.1505
      81-127.1060      82-124.3279      83-122.6992      84-126.1410      85-123.6741
      86-125.4578      87-125.4946      88-125.3698      89-125.5656      90-124.1605
      91-125.5426      92-123.7234      93-123.1584      94-126.6868      95-125.2309
      96-125.4798      97-125.3752      98-124.2464      99-124.9948     100-126.0593
     101-125.1253     102-126.4151     103-126.8315     104-127.0806     105-123.2489
     106-123.9306     107-125.5563     108-124.6486     109-123.3879
 
 
 
 E-fermi :  -1.3509     XC(G=0):  -6.7114     alpha+bet : -6.1640

 Fermi energy:        -1.3508816953

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0004      1.00000
      2    -140.6665      1.00000
      3    -139.6461      1.00000
      4    -138.0326      1.00000
      5    -137.8287      1.00000
      6    -136.8161      1.00000
      7    -136.7231      1.00000
      8    -136.6950      1.00000
      9    -116.9315      1.00000
     10    -106.9987      1.00000
     11    -106.6353      1.00000
     12    -106.4639      1.00000
     13    -106.2877      1.00000
     14    -106.2778      1.00000
     15    -106.2368      1.00000
     16    -106.0859      1.00000
     17    -106.0142      1.00000
     18    -105.9955      1.00000
     19    -105.7154      1.00000
     20    -105.3153      1.00000
     21    -105.0229      1.00000
     22    -104.8725      1.00000
     23    -104.8682      1.00000
     24     -95.2393      1.00000
     25     -95.2266      1.00000
     26     -95.1988      1.00000
     27     -94.9099      1.00000
     28     -94.8829      1.00000
     29     -94.8690      1.00000
     30     -93.9084      1.00000
     31     -93.8798      1.00000
     32     -93.7700      1.00000
     33     -92.3228      1.00000
     34     -92.2136      1.00000
     35     -92.1974      1.00000
     36     -92.1265      1.00000
     37     -92.0082      1.00000
     38     -91.9906      1.00000
     39     -91.0452      1.00000
     40     -91.0243      1.00000
     41     -91.0184      1.00000
     42     -90.9455      1.00000
     43     -90.9345      1.00000
     44     -90.9333      1.00000
     45     -90.9297      1.00000
     46     -90.9131      1.00000
     47     -90.8818      1.00000
     48     -72.8729      1.00000
     49     -72.8277      1.00000
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     52     -66.7221      1.00000
     53     -66.6973      1.00000
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     55     -66.3777      1.00000
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     57     -66.2194      1.00000
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     60     -66.0402      1.00000
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    478       8.3751      0.00000
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    520       9.7478      0.00000
 Fermi energy:        -1.3508816953

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0004      1.00000
      2    -140.6665      1.00000
      3    -139.6472      1.00000
      4    -138.0326      1.00000
      5    -137.8287      1.00000
      6    -136.8181      1.00000
      7    -136.7232      1.00000
      8    -136.6951      1.00000
      9    -117.6685      1.00000
     10    -106.9987      1.00000
     11    -106.6353      1.00000
     12    -106.4639      1.00000
     13    -106.2877      1.00000
     14    -106.2779      1.00000
     15    -106.2368      1.00000
     16    -106.0859      1.00000
     17    -106.0142      1.00000
     18    -105.9955      1.00000
     19    -105.7154      1.00000
     20    -105.3154      1.00000
     21    -105.0231      1.00000
     22    -104.8725      1.00000
     23    -104.8686      1.00000
     24     -95.2393      1.00000
     25     -95.2266      1.00000
     26     -95.1988      1.00000
     27     -94.9099      1.00000
     28     -94.8829      1.00000
     29     -94.8690      1.00000
     30     -93.9096      1.00000
     31     -93.8809      1.00000
     32     -93.7725      1.00000
     33     -92.3228      1.00000
     34     -92.2136      1.00000
     35     -92.1974      1.00000
     36     -92.1265      1.00000
     37     -92.0082      1.00000
     38     -91.9905      1.00000
     39     -91.0480      1.00000
     40     -91.0271      1.00000
     41     -91.0215      1.00000
     42     -90.9456      1.00000
     43     -90.9346      1.00000
     44     -90.9334      1.00000
     45     -90.9299      1.00000
     46     -90.9133      1.00000
     47     -90.8820      1.00000
     48     -73.9459      1.00000
     49     -73.6492      1.00000
     50     -73.0149      1.00000
     51     -66.7647      1.00000
     52     -66.7221      1.00000
     53     -66.6972      1.00000
     54     -66.3864      1.00000
     55     -66.3777      1.00000
     56     -66.3283      1.00000
     57     -66.2195      1.00000
     58     -66.2076      1.00000
     59     -66.1482      1.00000
     60     -66.0402      1.00000
     61     -66.0354      1.00000
     62     -66.0309      1.00000
     63     -66.0204      1.00000
     64     -66.0187      1.00000
     65     -65.9797      1.00000
     66     -65.9631      1.00000
     67     -65.9603      1.00000
     68     -65.9113      1.00000
     69     -65.8482      1.00000
     70     -65.8329      1.00000
     71     -65.7866      1.00000
     72     -65.7658      1.00000
     73     -65.7607      1.00000
     74     -65.7400      1.00000
     75     -65.7387      1.00000
     76     -65.7016      1.00000
     77     -65.6660      1.00000
     78     -65.4670      1.00000
     79     -65.4474      1.00000
     80     -65.4172      1.00000
     81     -65.0894      1.00000
     82     -65.0527      1.00000
     83     -64.9882      1.00000
     84     -64.7936      1.00000
     85     -64.7551      1.00000
     86     -64.7028      1.00000
     87     -64.6410      1.00000
     88     -64.6302      1.00000
     89     -64.5992      1.00000
     90     -64.5972      1.00000
     91     -64.5625      1.00000
     92     -64.5602      1.00000
     93     -26.0876      1.00000
     94     -25.9419      1.00000
     95     -25.6923      1.00000
     96     -25.0419      1.00000
     97     -24.9800      1.00000
     98     -24.9217      1.00000
     99     -24.8709      1.00000
    100     -24.7218      1.00000
    101     -24.6833      1.00000
    102     -24.5763      1.00000
    103     -24.2658      1.00000
    104     -24.1706      1.00000
    105     -24.1506      1.00000
    106     -23.8749      1.00000
    107     -23.6947      1.00000
    108     -23.5490      1.00000
    109     -23.3981      1.00000
    110     -23.3785      1.00000
    111     -23.1404      1.00000
    112     -23.1357      1.00000
    113     -23.1151      1.00000
    114     -23.0482      1.00000
    115     -23.0363      1.00000
    116     -23.0127      1.00000
    117     -22.8664      1.00000
    118     -22.8456      1.00000
    119     -22.8017      1.00000
    120     -22.7017      1.00000
    121     -22.6519      1.00000
    122     -22.3163      1.00000
    123     -22.2625      1.00000
    124     -22.2103      1.00000
    125     -22.1950      1.00000
    126     -22.1398      1.00000
    127     -22.1169      1.00000
    128     -22.0847      1.00000
    129     -22.0620      1.00000
    130     -22.0299      1.00000
    131     -21.9792      1.00000
    132     -21.9701      1.00000
    133     -21.9596      1.00000
    134     -21.9383      1.00000
    135     -21.9100      1.00000
    136     -21.8961      1.00000
    137     -21.8035      1.00000
    138     -21.7771      1.00000
    139     -21.6016      1.00000
    140     -21.5424      1.00000
    141     -21.4116      1.00000
    142     -21.2482      1.00000
    143     -21.1438      1.00000
    144     -20.9858      1.00000
    145     -20.9120      1.00000
    146     -20.8792      1.00000
    147     -20.8328      1.00000
    148     -20.7122      1.00000
    149     -20.5054      1.00000
    150     -20.4186      1.00000
    151     -20.3336      1.00000
    152     -20.0226      1.00000
    153     -19.9219      1.00000
    154     -19.8690      1.00000
    155     -19.6411      1.00000
    156     -19.4493      1.00000
    157     -19.2822      1.00000
    158     -19.2635      1.00000
    159     -19.2223      1.00000
    160     -19.1319      1.00000
    161     -19.0795      1.00000
    162     -19.0548      1.00000
    163     -18.9482      1.00000
    164     -18.8914      1.00000
    165     -14.5854      1.00000
    166     -14.3565      1.00000
    167     -13.6830      1.00000
    168     -13.3154      1.00000
    169     -13.0120      1.00000
    170     -12.7922      1.00000
    171     -12.4974      1.00000
    172     -12.4005      1.00000
    173     -12.2620      1.00000
    174     -12.0919      1.00000
    175     -11.6270      1.00000
    176     -11.4944      1.00000
    177     -11.4083      1.00000
    178     -11.1530      1.00000
    179     -11.0245      1.00000
    180     -10.8933      1.00000
    181     -10.8060      1.00000
    182     -10.6782      1.00000
    183     -10.5933      1.00000
    184     -10.4943      1.00000
    185     -10.3999      1.00000
    186     -10.2061      1.00000
    187     -10.1400      1.00000
    188     -10.0770      1.00000
    189     -10.0175      1.00000
    190      -9.9982      1.00000
    191      -9.8617      1.00000
    192      -9.7311      1.00000
    193      -9.5216      1.00000
    194      -9.4990      1.00000
    195      -9.4398      1.00000
    196      -9.3638      1.00000
    197      -9.3388      1.00000
    198      -9.2008      1.00000
    199      -9.1123      1.00000
    200      -9.0689      1.00000
    201      -9.0145      1.00000
    202      -8.9893      1.00000
    203      -8.9084      1.00000
    204      -8.8721      1.00000
    205      -8.8211      1.00000
    206      -8.7365      1.00000
    207      -8.6678      1.00000
    208      -8.6482      1.00000
    209      -8.5969      1.00000
    210      -8.5738      1.00000
    211      -8.5035      1.00000
    212      -8.4488      1.00000
    213      -8.3984      1.00000
    214      -8.2884      1.00000
    215      -8.1405      1.00000
    216      -8.0818      1.00000
    217      -8.0683      1.00000
    218      -8.0310      1.00000
    219      -7.9691      1.00000
    220      -7.9354      1.00000
    221      -7.8631      1.00000
    222      -7.8085      1.00000
    223      -7.7429      1.00000
    224      -7.7047      1.00000
    225      -7.6723      1.00000
    226      -7.6630      1.00000
    227      -7.5919      1.00000
    228      -7.5383      1.00000
    229      -7.4091      1.00000
    230      -7.3847      1.00000
    231      -7.3709      1.00000
    232      -7.2904      1.00000
    233      -7.2445      1.00000
    234      -7.1983      1.00000
    235      -7.0933      1.00000
    236      -6.9681      1.00000
    237      -6.9376      1.00000
    238      -6.8642      1.00000
    239      -6.7922      1.00000
    240      -6.7198      1.00000
    241      -6.6718      1.00000
    242      -6.5809      1.00000
    243      -6.5624      1.00000
    244      -6.5081      1.00000
    245      -6.4856      1.00000
    246      -6.4403      1.00000
    247      -6.3838      1.00000
    248      -6.3072      1.00000
    249      -6.2632      1.00000
    250      -6.2508      1.00000
    251      -6.2277      1.00000
    252      -6.2038      1.00000
    253      -6.1655      1.00000
    254      -6.1544      1.00000
    255      -6.1186      1.00000
    256      -6.0959      1.00000
    257      -6.0949      1.00000
    258      -6.0543      1.00000
    259      -6.0359      1.00000
    260      -6.0111      1.00000
    261      -5.9926      1.00000
    262      -5.8883      1.00000
    263      -5.8773      1.00000
    264      -5.8545      1.00000
    265      -5.8462      1.00000
    266      -5.8350      1.00000
    267      -5.8057      1.00000
    268      -5.7843      1.00000
    269      -5.7414      1.00000
    270      -5.7383      1.00000
    271      -5.6910      1.00000
    272      -5.6459      1.00000
    273      -5.6311      1.00000
    274      -5.6098      1.00000
    275      -5.5738      1.00000
    276      -5.5721      1.00000
    277      -5.5467      1.00000
    278      -5.5325      1.00000
    279      -5.4938      1.00000
    280      -5.4737      1.00000
    281      -5.4492      1.00000
    282      -5.4452      1.00000
    283      -5.4279      1.00000
    284      -5.3901      1.00000
    285      -5.3784      1.00000
    286      -5.3537      1.00000
    287      -5.3421      1.00000
    288      -5.2999      1.00000
    289      -5.2689      1.00000
    290      -5.2495      1.00000
    291      -5.2223      1.00000
    292      -5.1810      1.00000
    293      -5.1570      1.00000
    294      -5.0759      1.00000
    295      -5.0680      1.00000
    296      -5.0242      1.00000
    297      -5.0003      1.00000
    298      -4.9657      1.00000
    299      -4.9483      1.00000
    300      -4.8952      1.00000
    301      -4.8450      1.00000
    302      -4.8270      1.00000
    303      -4.7867      1.00000
    304      -4.7466      1.00000
    305      -4.7027      1.00000
    306      -4.6670      1.00000
    307      -4.5716      1.00000
    308      -4.5692      1.00000
    309      -4.5358      1.00000
    310      -4.5156      1.00000
    311      -4.4432      1.00000
    312      -4.4275      1.00000
    313      -4.3943      1.00000
    314      -4.3893      1.00000
    315      -4.3527      1.00000
    316      -4.2822      1.00000
    317      -4.2665      1.00000
    318      -4.2366      1.00000
    319      -4.2149      1.00000
    320      -4.1836      1.00000
    321      -4.1749      1.00000
    322      -4.1362      1.00000
    323      -4.0960      1.00000
    324      -4.0828      1.00000
    325      -4.0371      1.00000
    326      -4.0139      1.00000
    327      -4.0064      1.00000
    328      -3.9886      1.00000
    329      -3.9322      1.00000
    330      -3.8806      1.00000
    331      -3.8559      1.00000
    332      -3.8423      1.00000
    333      -3.8263      1.00000
    334      -3.7882      1.00000
    335      -3.7661      1.00000
    336      -3.7595      1.00000
    337      -3.7330      1.00000
    338      -3.7002      1.00000
    339      -3.6582      1.00000
    340      -3.6461      1.00000
    341      -3.6110      1.00000
    342      -3.5662      1.00000
    343      -3.5636      1.00000
    344      -3.5169      1.00000
    345      -3.4746      1.00000
    346      -3.4532      1.00000
    347      -3.4439      1.00000
    348      -3.4190      1.00000
    349      -3.3676      1.00000
    350      -3.3390      1.00000
    351      -3.2684      1.00000
    352      -3.2450      1.00000
    353      -3.2186      1.00000
    354      -3.1978      1.00000
    355      -3.1853      1.00000
    356      -3.1495      1.00000
    357      -3.1174      1.00000
    358      -3.0784      1.00000
    359      -3.0010      1.00000
    360      -2.9631      1.00000
    361      -2.9589      1.00000
    362      -2.9426      1.00000
    363      -2.8647      1.00000
    364      -2.8238      1.00000
    365      -2.8106      1.00000
    366      -2.7812      1.00000
    367      -2.7623      1.00000
    368      -2.7370      1.00000
    369      -2.6766      1.00000
    370      -2.6573      1.00000
    371      -2.6113      1.00000
    372      -2.5797      1.00000
    373      -2.5188      1.00000
    374      -2.4857      1.00000
    375      -2.2808      1.00000
    376      -2.2434      1.00000
    377      -2.1054      1.00000
    378      -2.0248      1.00000
    379      -1.9550      1.00000
    380      -1.9071      1.00000
    381      -1.8505      1.00000
    382      -1.7610      1.00000
    383      -1.7480      1.00000
    384      -1.7260      1.00000
    385      -1.6086      1.00000
    386      -1.3609      0.61098
    387       2.8624      0.00000
    388       3.1895      0.00000
    389       3.3873      0.00000
    390       3.8903      0.00000
    391       4.3129      0.00000
    392       4.3825      0.00000
    393       4.5478      0.00000
    394       4.8492      0.00000
    395       4.8786      0.00000
    396       5.0355      0.00000
    397       5.0506      0.00000
    398       5.2019      0.00000
    399       5.2434      0.00000
    400       5.3934      0.00000
    401       5.4221      0.00000
    402       5.5109      0.00000
    403       5.6291      0.00000
    404       5.6863      0.00000
    405       5.7303      0.00000
    406       5.7638      0.00000
    407       5.7933      0.00000
    408       5.8767      0.00000
    409       5.9378      0.00000
    410       5.9613      0.00000
    411       6.0090      0.00000
    412       6.0529      0.00000
    413       6.0971      0.00000
    414       6.1622      0.00000
    415       6.1683      0.00000
    416       6.1926      0.00000
    417       6.2024      0.00000
    418       6.2685      0.00000
    419       6.3433      0.00000
    420       6.3881      0.00000
    421       6.4760      0.00000
    422       6.4794      0.00000
    423       6.5489      0.00000
    424       6.5952      0.00000
    425       6.7092      0.00000
    426       6.7144      0.00000
    427       6.7956      0.00000
    428       6.8351      0.00000
    429       6.8588      0.00000
    430       6.8903      0.00000
    431       6.9641      0.00000
    432       6.9825      0.00000
    433       7.0074      0.00000
    434       7.0915      0.00000
    435       7.1025      0.00000
    436       7.1252      0.00000
    437       7.1527      0.00000
    438       7.1827      0.00000
    439       7.2188      0.00000
    440       7.2719      0.00000
    441       7.2771      0.00000
    442       7.3436      0.00000
    443       7.3609      0.00000
    444       7.3919      0.00000
    445       7.4172      0.00000
    446       7.4415      0.00000
    447       7.4728      0.00000
    448       7.5090      0.00000
    449       7.5208      0.00000
    450       7.5567      0.00000
    451       7.5718      0.00000
    452       7.5810      0.00000
    453       7.6325      0.00000
    454       7.6525      0.00000
    455       7.6812      0.00000
    456       7.7250      0.00000
    457       7.7623      0.00000
    458       7.8033      0.00000
    459       7.8300      0.00000
    460       7.8606      0.00000
    461       7.8907      0.00000
    462       7.9093      0.00000
    463       7.9377      0.00000
    464       7.9740      0.00000
    465       7.9838      0.00000
    466       8.0073      0.00000
    467       8.0187      0.00000
    468       8.0583      0.00000
    469       8.1010      0.00000
    470       8.1230      0.00000
    471       8.1653      0.00000
    472       8.1910      0.00000
    473       8.2404      0.00000
    474       8.2506      0.00000
    475       8.2843      0.00000
    476       8.3025      0.00000
    477       8.3316      0.00000
    478       8.3749      0.00000
    479       8.3908      0.00000
    480       8.4342      0.00000
    481       8.4718      0.00000
    482       8.4957      0.00000
    483       8.5301      0.00000
    484       8.5426      0.00000
    485       8.5764      0.00000
    486       8.5914      0.00000
    487       8.6327      0.00000
    488       8.6575      0.00000
    489       8.7131      0.00000
    490       8.7363      0.00000
    491       8.7711      0.00000
    492       8.8105      0.00000
    493       8.8563      0.00000
    494       8.8729      0.00000
    495       8.8765      0.00000
    496       8.9260      0.00000
    497       8.9473      0.00000
    498       8.9893      0.00000
    499       9.0372      0.00000
    500       9.0504      0.00000
    501       9.0933      0.00000
    502       9.1280      0.00000
    503       9.1389      0.00000
    504       9.1934      0.00000
    505       9.2276      0.00000
    506       9.2707      0.00000
    507       9.2846      0.00000
    508       9.3327      0.00000
    509       9.3450      0.00000
    510       9.3643      0.00000
    511       9.4697      0.00000
    512       9.4849      0.00000
    513       9.5327      0.00000
    514       9.5695      0.00000
    515       9.6000      0.00000
    516       9.6248      0.00000
    517       9.6484      0.00000
    518       9.7168      0.00000
    519       9.7414      0.00000
    520       9.7445      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.736  16.650 -16.656  -0.005   0.114  -0.031  -0.005   0.100
 16.650   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.656  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.220   0.000   0.001 -65.558   0.002
  0.114  -0.018   0.023   0.000 -75.179   0.002   0.002 -65.504
 -0.031   0.005  -0.016   0.001   0.002 -75.234  -0.004   0.007
 -0.005  -0.001   0.002 -65.558   0.002  -0.004 -57.190   0.003
  0.100  -0.016   0.011   0.002 -65.504   0.007   0.003 -57.130
 -0.027   0.005  -0.008  -0.004   0.007 -65.567  -0.007   0.009
  0.002   0.004  -0.001   7.406  -0.023   0.042   4.035  -0.023
  0.071  -0.006  -0.011  -0.023   7.265  -0.030  -0.023   3.871
 -0.021   0.005   0.014   0.042  -0.030   7.374   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.109
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.060  -0.004
  0.056  -0.025  -0.216  -0.007  -0.088  -0.007  -0.005  -0.079
  0.032  -0.009  -0.075  -0.002   0.019  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.035   0.018
 -0.131  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.007  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.045
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.000   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.131  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.189   0.069  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.037
 -0.012  -0.008   0.001   0.069   0.165   0.006   0.062   0.144
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.750  16.795 -16.765  -0.017   0.112  -0.017  -0.015   0.098
 16.795   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.765  -6.527  15.646  -0.011   0.014  -0.004  -0.007   0.004
 -0.017   0.004  -0.011 -75.575  -0.161   0.232 -65.861  -0.133
  0.112  -0.018   0.014  -0.161 -75.947  -0.004  -0.133 -66.159
 -0.017  -0.001  -0.004   0.232  -0.004 -75.683   0.196  -0.001
 -0.015   0.004  -0.007 -65.861  -0.133   0.196 -57.448  -0.111
  0.098  -0.016   0.004  -0.133 -66.159  -0.001  -0.111 -57.687
 -0.016  -0.001   0.001   0.196  -0.001 -65.953   0.166  -0.000
 -0.015   0.001   0.005   7.142  -0.100   0.121   3.810  -0.093
  0.064  -0.004   0.011  -0.100   6.821  -0.018  -0.093   3.494
 -0.002   0.009   0.013   0.121  -0.018   7.088   0.109  -0.021
  0.249  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.020   0.004   0.076  -0.018
 -0.188   0.078  -0.076  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.094   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.027   0.016   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.074   0.010   0.006  -0.065   0.010
  0.261  -0.044  -0.147  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.078   0.004   0.003
  0.056  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.007  -0.012   0.041  -0.004
 -0.300  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.026   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.036  -0.102   0.023  -0.031
 -0.011  -0.010  -0.006   0.031  -0.131  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.064   0.130
 -0.012  -0.008   0.013   0.038   0.026  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.945   0.002   0.037  -0.312   0.022  -0.041   0.335  -0.024   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.037  -0.000   2.598   0.338  -0.268  -0.644  -0.362   0.284   0.019   0.009  -0.007  -0.028  -0.005  -0.046   0.051
  0.001  -0.312  -0.000   0.338   4.504   0.213  -0.362  -2.689  -0.228   0.009   0.068   0.005   0.060  -0.101   0.038   0.057
 -0.001   0.022   0.001  -0.268   0.213   2.662   0.284  -0.228  -0.710  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.644  -0.362   0.284   0.696   0.388  -0.299  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.335   0.000  -0.362  -2.689  -0.228   0.388   2.888   0.243  -0.009  -0.071  -0.006  -0.066   0.110  -0.043  -0.062
  0.001  -0.024  -0.001   0.284  -0.228  -0.710  -0.299   0.243   0.763   0.008  -0.006  -0.020  -0.067  -0.057  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.071  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.028   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.101   0.052   0.005   0.110  -0.057  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.038   0.073   0.050  -0.043  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.051   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.914
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.017   0.051   0.045  -0.047
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.029   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.113  -0.044  -0.022   0.124   0.047   0.001  -0.003  -0.001  -0.005   0.018  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.023  -0.025  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.002   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.009  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.000  -0.002
 -0.002   0.044   0.000  -0.020  -0.138   0.016   0.022   0.134  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.014  -0.043  -0.008   0.016   0.034   0.000  -0.000  -0.001  -0.000  -0.001   0.000  -0.003
 -0.000   0.002  -0.000   0.025   0.006  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.051  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.011  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.055   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.017   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.017   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.051  -0.033  -0.027   0.055   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.136   0.127
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.136  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.127   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.048
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0074: real time      0.0074
    FORNL :  cpu time      0.2817: real time      0.2823
    STRESS:  cpu time      2.7729: real time      2.7804
    FORCOR:  cpu time      0.4178: real time      0.4188
    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  1003.30819  1003.30819  1003.30819
  Ewald     143.69606 -2870.35689 -2571.97875  -985.68851  1352.85448 -1265.16577
  Hartree 23198.16034 20558.75536 20596.91503 -1007.06940  1160.70783 -1388.38493
  E(xc)   -4576.39946 -4576.48647 -4575.72300    -0.41732     0.22968    -0.35621
  Local  -38747.53802-33096.73852-33404.50150  1994.39464 -2506.45919  2665.25614
  n-local   454.97774   444.98314   440.16597     9.16895    -3.87444     2.66978
  augment  3756.21907  3757.23660  3749.60242     1.44308    -1.91994    -2.49976
  Kinetic 14767.30211 14779.36514 14762.02927   -11.87719    -1.65129   -11.66228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27396     0.06656    -0.18238    -0.04574    -0.11287    -0.14303
  in kB      -0.19239     0.04674    -0.12807    -0.03212    -0.07926    -0.10044
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.49
      direct lattice vectors                 reciprocal lattice vectors
    13.655471299  0.161053466  0.162891585     0.072747556  0.041848628 -0.000871908
    -6.684847495 11.619385741 -0.058454555    -0.001007038  0.085483214 -0.000096932
     0.160792578  0.018091353 14.284042269    -0.000833716 -0.000127408  0.070017740

  length of vectors
    13.657392441 13.405250015 14.284958701     0.083930178  0.085489201  0.070022820


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.382E+03 -.167E+03   0.980E+03 0.382E+03 0.177E+03   0.277E+00 -.606E+00 -.104E+02
   -.233E+02 0.296E+03 0.162E+03   0.184E+02 -.296E+03 -.160E+03   0.493E+01 -.896E+00 -.196E+01
   -.436E+02 -.293E+03 -.143E+03   0.441E+02 0.303E+03 0.145E+03   -.459E+00 -.104E+02 -.160E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.710E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.225E+03 -.314E+03 0.196E+03   -.344E+01 0.852E+00 0.194E+01
   -.235E+02 -.348E+03 -.244E+03   0.220E+02 0.348E+03 0.245E+03   0.146E+01 0.146E+00 -.116E+01
   -.322E+03 -.116E+03 0.228E+03   0.325E+03 0.117E+03 -.229E+03   -.318E+01 -.182E+01 0.153E+01
   -.379E+00 0.330E+03 0.295E+03   -.972E+01 -.323E+03 -.286E+03   0.101E+02 -.710E+01 -.839E+01
   -.133E+02 0.318E+03 0.216E+03   0.137E+02 -.317E+03 -.216E+03   -.425E+00 -.778E+00 -.457E-01
   -.162E+03 -.202E+03 0.176E+03   0.164E+03 0.197E+03 -.179E+03   -.175E+01 0.490E+01 0.283E+01
   0.438E+02 0.316E+03 0.913E+02   -.349E+02 -.317E+03 -.920E+02   -.899E+01 0.176E+01 0.760E+00
   -.240E+03 -.553E+02 -.190E+03   0.247E+03 0.502E+02 0.190E+03   -.747E+01 0.513E+01 -.699E+00
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 -----------------------------------------------------------------------------------------------
   0.102E+02 -.778E+00 0.334E+02   -.426E-12 0.895E-12 -.153E-11   -.999E+01 0.112E+01 -.334E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15937      8.30508      8.62142         0.013156     -0.003763      0.041165
     -1.41621      5.16347      7.84471         0.010232     -0.022310     -0.024724
     12.11709      2.85592      1.57655         0.029133     -0.000925     -0.020404
      2.56539      7.76267      6.29326        -0.005602     -0.022061     -0.005807
      3.89440      3.91814      6.25033         0.000133      0.019391     -0.009337
     -1.23632     10.41542     10.97296         0.032757     -0.020493      0.061771
      8.48283      6.60373      3.28524        -0.029960     -0.018002      0.031759
      8.38705      1.46307      3.33766        -0.000135     -0.004984     -0.007476
      8.53992      9.02098     13.03879        -0.002980      0.039643      0.002349
     -3.71580     11.50438     12.77729         0.029745     -0.005657     -0.009434
      5.50375      8.70982     13.12201        -0.030265      0.001725     -0.005106
     -5.19404      9.07255      1.76982        -0.007005      0.038239     -0.033467
      1.67382      2.82086      1.54250         0.007144      0.031193     -0.011462
     -1.29463      2.65028     12.73765         0.009080     -0.001291     -0.002888
      9.94427      4.10253      3.51593         0.002116     -0.005369     -0.009497
      5.40901      1.40807      3.00691        -0.020513     -0.003827     -0.001240
      1.78771      5.17096     10.89286        -0.035223      0.016760      0.033001
      8.49469      1.23504      6.30014        -0.013676     -0.002557      0.004110
     -1.33566     10.44598      7.95889        -0.014230     -0.017508     -0.029491
      5.52729      6.66492      3.19341         0.007111     -0.001624      0.001323
      1.79450     10.39804     11.22414        -0.043479      0.022329      0.005142
     -2.72103      7.78912     10.94124         0.003118     -0.002470     -0.012876
      8.40307      6.47311      6.51609        -0.010289      0.001153     -0.031231
     -1.28264      5.12499     11.00439         0.018558     -0.015882      0.018632
      5.40580      1.35980      6.25009        -0.002855     -0.037558     -0.029393
      5.40988      6.46075      6.42464         0.005502     -0.024939     -0.026933
     -2.97770      7.71846      7.81595        -0.029005      0.009136     -0.002700
      3.84769      4.12423      3.07244        -0.020886      0.019981     -0.015953
      3.40824      7.84613     11.40824         0.002048      0.029974      0.029546
     10.02989      3.98182      6.61779         0.017135      0.039127      0.017803
      3.03851      0.11530      1.74525         0.018951      0.010347     -0.003505
      1.56240      5.11889      7.73360        -0.011954      0.020154     -0.018210
      1.75838     10.28962      7.98764         0.003238     -0.029202      0.092079
      1.95865      2.74906     12.75331         0.005786      0.001119      0.031969
      5.32713      9.28503      1.92777        -0.033783     -0.010860     -0.022861
      4.22111     11.58239     12.74495        -0.036616     -0.003535     -0.005148
     10.71129      0.27176      1.52224         0.037264     -0.025259     -0.046188
     11.97424      1.09928      1.50051        -0.001817      0.000568     -0.000054
     -1.34909      8.79880     10.74267        -0.013658      0.008334     -0.011491
      0.14843      5.46087     11.40402         0.025906     -0.005392     -0.014442
     -1.95393      6.59008      7.30831        -0.006656      0.001383     -0.003773
      2.03191      6.55823      7.51992         0.000921     -0.003861     -0.012952
      6.82017      1.70330      6.70156         0.022551      0.007617     -0.013697
      5.05881     10.34693     12.59900         0.001889     -0.016878      0.007198
      6.72807      9.79002      2.08640         0.043859      0.006032      0.005004
     -5.12784     10.48645     12.69839        -0.012087     -0.026361     -0.000561
      8.59924      3.01114      3.62196         0.018868     -0.008227      0.002001
      4.84059      5.07725      6.91404        -0.016974      0.000950      0.008246
      4.75682      3.01223      2.60139         0.006213     -0.006930      0.004199
      2.27362      8.79929     11.77428         0.011703     -0.027658     -0.005400
      0.33830      9.94688      7.58264        -0.015201     -0.005701      0.011579
      9.03191      4.97303      7.22225         0.022002     -0.027612     -0.006801
      0.43593      2.60527     12.69244         0.001294     -0.001532     -0.000900
      2.25759      1.34497      2.22584         0.030188     -0.012112     -0.002490
      7.04765      6.43080      2.52040         0.005276      0.005692      0.008396
     11.24882      3.24579      2.81996        -0.000640      0.013034      0.010984
     -2.37383     10.90933     11.96137        -0.017559     -0.003262     -0.005100
     -1.70900      3.73063     11.41330         0.001567      0.012753     -0.017421
     11.34102      4.07660      7.51878        -0.023707      0.003604     -0.004487
      4.35901      7.53011      6.88133        -0.007252      0.015370      0.003450
     -1.77885     11.68273      6.77570         0.006081     -0.001953      0.007894
      4.27518      7.54580     12.62446        -0.012301      0.005623     -0.011263
      4.88828      8.30218      2.99712         0.006226      0.001239      0.005092
      4.43775      0.15272      2.36039         0.015195      0.003178     -0.009280
     -4.22587      7.59189      6.95856         0.001934     -0.002719      0.010423
      2.41909      3.90689     11.85027         0.006281      0.010729     -0.016308
      2.41495      4.00322      2.62318         0.013517     -0.004346     -0.011194
      2.95467     11.54142     11.92704         0.021667      0.013394      0.024957
      8.91315      8.13790      3.14643         0.018560      0.004609      0.011732
      2.27695     11.53692      7.31202         0.002485      0.042330     -0.022315
      2.37775      4.14573      6.83550        -0.005486     -0.004053      0.006393
     -4.03640      8.21730     11.89472         0.004985     -0.008798     -0.006673
      9.55501      0.88698      2.23570        -0.026251      0.018420      0.035234
     -0.00063      2.95116      1.62662        -0.003313     -0.001629     -0.012784
      0.20923     10.79830     11.58348        -0.008694     -0.003457     -0.016652
     -2.24317      6.16440     11.47925        -0.014663      0.009550     -0.003323
      0.10460      4.96171      7.22477        -0.014586      0.009023      0.011866
      2.64633      9.05712      7.47854        -0.004814     -0.004071      0.006880
      4.44433      2.50821      6.79979        -0.012483      0.000916      0.006460
      7.09186      8.39324     12.69650         0.010396     -0.004213     -0.007624
      4.32431     10.53454      2.17788         0.010437     -0.005917     -0.005612
      2.59833      1.49051     12.21957        -0.000975      0.000863     -0.003614
      9.58632      5.57931      2.74866         0.020293     -0.012136     -0.000681
      6.71280      6.71342      7.13501        -0.004366     -0.004335      0.003594
      7.02860      1.15290      2.57850         0.027468      0.000985      0.012543
     -2.30425      9.04046      7.54661         0.010624      0.022864      0.001737
      2.81314      6.55570     10.83383        -0.006443     -0.010025     -0.001078
      4.35501      5.48812      2.68140        -0.000956     -0.016108      0.005219
     11.69118      1.21761     12.54717        -0.003478      0.012078     -0.003536
     -4.35757     10.51678      2.20867        -0.010887     -0.010092      0.002544
      9.54316      2.55698      6.77580        -0.007696     -0.020923      0.000135
     11.74069      3.30296     14.41521        -0.005814     -0.003733     -0.000053
     -1.40673     11.10449      9.50534        -0.015188      0.019143     -0.026986
     -1.27176      5.11933      9.42731         0.002060      0.001174      0.011266
      4.34573      8.50837     10.37652        -0.009386      0.001660     -0.017167
      5.24687      1.39732      4.75837        -0.004081     -0.002198      0.007361
      4.99072      8.76019      0.55927         0.012568     -0.002672      0.021363
      3.16909      0.13492      0.23867        -0.000562     -0.004583     -0.002218
     10.46661      4.35324      5.22982         0.002417     -0.011497     -0.000426
      5.41482      6.45604      4.94040        -0.002414      0.000397      0.007675
     -3.28083      7.43033      9.26087        -0.010006     -0.006211      0.024017
      1.68479      4.69577      9.16741        -0.001627     -0.011269      0.004923
      3.82398      4.05346      4.66734         0.000252      0.001256      0.007758
      3.69860     11.59635     14.29197         0.008124      0.011609      0.038300
     -4.92326      8.59382      0.14968        -0.000946      0.004400      0.013814
      8.60692      0.63538      4.70093         0.009571     -0.011320      0.011638
      2.04059     10.34615      9.46599        -0.011435      0.010345     -0.056252
      2.39868      3.07416     14.18309         0.002243     -0.003963     -0.012499
      8.22008      6.28399      4.86494         0.005025      0.016423     -0.000084
 -----------------------------------------------------------------------------------
    total drift:                                0.175320      0.346847      0.040567


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64425456 eV

  energy  without entropy=    -1001.61714386  energy(sigma->0) =    -1001.63069921
 
 d Force = 0.1997111E-03[-0.989E-03, 0.139E-02]  d Energy = 0.1930280E-04 0.180E-03
 d Force = 0.1380841E+01[ 0.137E+01, 0.139E+01]  d Ewald  = 0.1101088E+01 0.280E+00


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


    POTLOK:  cpu time      2.5144: real time      2.5211


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


 stress matrix after NEB project (eV)
     -0.27396     -0.04800     -0.14303
     -0.04574      0.06656     -0.11391
     -0.14443     -0.11287     -0.18238
  FORCES: max atom, RMS     0.096653    0.029406
  FORCE total and by dimension    0.307003    0.092079
  Stress total and by dimension    0.429152    0.273959
 Conjugate gradient step on ions:
 trial-energy change:   -0.000019  1 .order   -0.000190   -0.001399    0.001018
  (g-gl).g = 0.157E-02      g.g   = 0.162E-02  gl.gl    = 0.488E-02
 g(Force)  = 0.161E-02   g(Stress)= 0.133E-04 ortho     = 0.534E-04
 gamma     =   0.32055
 trial     =   0.85470
 opt step  =   0.40420  (harmonic =   0.49465) maximal distance =0.00071182
 next E    = -1001.644548   (d E  =  -0.00031)


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


    WAVPRE:  cpu time      0.0199: real time      0.0202
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0022

 real space projection operators:
  total allocation   :      44964.52 KBytes
  max/ min on nodes  :       1717.69        999.07

    ORTHCH:  cpu time      0.1759: real time      0.1763
    POTLOK:  cpu time      2.6102: real time      2.6171
    EDDIAG:  cpu time      0.5601: real time      0.5615
     LOOP+:  cpu time    540.9127: real time    542.3908


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.8799: real time      2.8876
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8860: real time      2.8938

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.7699017E-03  (-0.1980036E-01)
 number of electron     771.0000061 magnetization      -0.2219689
 augmentation part      164.0061465 magnetization      -0.2998946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64356.17582165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95788401
  PAW double counting   =     84588.05725542   -92023.67305483
  entropy T*S    EENTRO =        -0.02647357
  eigenvalues    EBANDS =    -21699.72249735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64348458 eV

  energy without entropy =    -1001.61701101  energy(sigma->0) =    -1001.63024779


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




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


    TRIAL :  cpu time      3.1737: real time      3.1823
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1755: real time      3.1844

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1159650E-02  (-0.1159650E-02)
 number of electron     771.0000061 magnetization      -0.2219689
 augmentation part      164.0061465 magnetization      -0.2998946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64356.17582165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95788401
  PAW double counting   =     84588.05725542   -92023.67305483
  entropy T*S    EENTRO =        -0.02647367
  eigenvalues    EBANDS =    -21699.72365691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64464423 eV

  energy without entropy =    -1001.61817056  energy(sigma->0) =    -1001.63140739


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




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


    TRIAL :  cpu time      3.5276: real time      3.5372
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.5291: real time      3.5391

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.7174732E-04  (-0.7174725E-04)
 number of electron     771.0000061 magnetization      -0.2219689
 augmentation part      164.0061465 magnetization      -0.2998946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64356.17582165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95788401
  PAW double counting   =     84588.05725542   -92023.67305483
  entropy T*S    EENTRO =        -0.02647367
  eigenvalues    EBANDS =    -21699.72372865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64471597 eV

  energy without entropy =    -1001.61824230  energy(sigma->0) =    -1001.63147914


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4304: real time      3.4385
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.4321: real time      3.4406

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.4528018E-05  (-0.4528362E-05)
 number of electron     771.0000061 magnetization      -0.2219689
 augmentation part      164.0061465 magnetization      -0.2998946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64356.17582165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95788401
  PAW double counting   =     84588.05725542   -92023.67305483
  entropy T*S    EENTRO =        -0.02647367
  eigenvalues    EBANDS =    -21699.72373318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64472050 eV

  energy without entropy =    -1001.61824683  energy(sigma->0) =    -1001.63148367


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      3.5668: real time      3.5753
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1791: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time      3.7476: real time      3.7569

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.7547205E-06  (-0.7538457E-06)
 number of electron     771.0000061 magnetization      -0.2784528
 augmentation part      163.9996928 magnetization      -0.3201656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64356.17582165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95788401
  PAW double counting   =     84588.05725542   -92023.67305483
  entropy T*S    EENTRO =        -0.02647367
  eigenvalues    EBANDS =    -21699.72373394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64472126 eV

  energy without entropy =    -1001.61824759  energy(sigma->0) =    -1001.63148442


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.9716: real time      1.9763
    TRIAL :  cpu time      2.0520: real time      2.0658
    CORREC:  cpu time      3.3551: real time      3.3643
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.9829: real time      8.0122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7984836E-02  (-0.6029688E-02)
 number of electron     771.0000061 magnetization      -0.2462309
 augmentation part      164.0154670 magnetization      -0.3091825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64348.32815343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68833016
  PAW double counting   =     84585.45059961   -92020.57692675
  entropy T*S    EENTRO =        -0.02685528
  eigenvalues    EBANDS =    -21707.78333573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.63673642 eV

  energy without entropy =    -1001.60988114  energy(sigma->0) =    -1001.62330878


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      2.0837: real time      2.0886
    TRIAL :  cpu time      1.9389: real time      1.9437
    CORREC:  cpu time      3.4424: real time      3.4517
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      8.0778: real time      8.0986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6157956E-02  (-0.1520957E-02)
 number of electron     771.0000061 magnetization      -0.2229716
 augmentation part      164.0114158 magnetization      -0.3007788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64353.02523665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81384383
  PAW double counting   =     84591.64585678   -92028.19971959
  entropy T*S    EENTRO =        -0.02710068
  eigenvalues    EBANDS =    -21701.79000685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64289438 eV

  energy without entropy =    -1001.61579370  energy(sigma->0) =    -1001.62934404


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4623
    SETDIJ:  cpu time      2.0777: real time      2.0831
    TRIAL :  cpu time      1.8745: real time      1.8834
    CORREC:  cpu time      3.4393: real time      3.4484
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      8.0072: real time      8.0325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518815E-02  (-0.2641890E-04)
 number of electron     771.0000061 magnetization      -0.2238183
 augmentation part      164.0103075 magnetization      -0.3009247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64353.73249865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80181692
  PAW double counting   =     84593.31277713   -92029.32418583
  entropy T*S    EENTRO =        -0.02709218
  eigenvalues    EBANDS =    -21701.61444547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64441319 eV

  energy without entropy =    -1001.61732101  energy(sigma->0) =    -1001.63086710


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




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


    POTLOK:  cpu time      0.4619: real time      0.4632
    SETDIJ:  cpu time      2.0867: real time      2.0921
    TRIAL :  cpu time      1.9314: real time      1.9365
    CORREC:  cpu time      3.4500: real time      3.4592
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      8.0846: real time      8.1064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2645468E-04  (-0.3645578E-04)
 number of electron     771.0000061 magnetization      -0.2241010
 augmentation part      164.0113466 magnetization      -0.3003094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64353.51866654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79673666
  PAW double counting   =     84592.90152327   -92028.79205513
  entropy T*S    EENTRO =        -0.02708934
  eigenvalues    EBANDS =    -21701.94410911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64443965 eV

  energy without entropy =    -1001.61735030  energy(sigma->0) =    -1001.63089497


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5087: real time      0.5102
    SETDIJ:  cpu time      2.0622: real time      2.0675
    TRIAL :  cpu time      1.8711: real time      1.8763
    CORREC:  cpu time      3.4401: real time      3.4492
    CHARGE:  cpu time      0.1869: real time      0.1873
    --------------------------------------------
      LOOP:  cpu time      8.0703: real time      8.0921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2517844E-04  (-0.3176284E-04)
 number of electron     771.0000061 magnetization      -0.2233477
 augmentation part      164.0112874 magnetization      -0.3004418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64353.92465438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82565846
  PAW double counting   =     84592.07583917   -92027.96833909
  entropy T*S    EENTRO =        -0.02709691
  eigenvalues    EBANDS =    -21701.56510304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64446482 eV

  energy without entropy =    -1001.61736791  energy(sigma->0) =    -1001.63091637


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4937
    SETDIJ:  cpu time      2.1216: real time      2.1270
    TRIAL :  cpu time      1.9062: real time      1.9117
    CORREC:  cpu time      3.4475: real time      3.4566
    CHARGE:  cpu time      0.1569: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      8.1253: real time      8.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3168697E-04  (-0.8208920E-05)
 number of electron     771.0000061 magnetization      -0.2233018
 augmentation part      164.0116973 magnetization      -0.3006253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64353.98096120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82689127
  PAW double counting   =     84592.06709851   -92027.93618956
  entropy T*S    EENTRO =        -0.02709737
  eigenvalues    EBANDS =    -21701.53346201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64449651 eV

  energy without entropy =    -1001.61739914  energy(sigma->0) =    -1001.63094783


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5172: real time      0.5187
    SETDIJ:  cpu time      2.0757: real time      2.0811
    TRIAL :  cpu time      1.9275: real time      1.9330
    CORREC:  cpu time      3.4621: real time      3.4713
    CHARGE:  cpu time      0.1532: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      8.1367: real time      8.1592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7896539E-05  (-0.1294854E-04)
 number of electron     771.0000061 magnetization      -0.2240635
 augmentation part      164.0123364 magnetization      -0.3011439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.08315563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83305956
  PAW double counting   =     84591.93641290   -92027.81730551
  entropy T*S    EENTRO =        -0.02708972
  eigenvalues    EBANDS =    -21701.42564175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64450441 eV

  energy without entropy =    -1001.61741469  energy(sigma->0) =    -1001.63095955


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5178: real time      0.5191
    SETDIJ:  cpu time      2.0880: real time      2.0935
    TRIAL :  cpu time      2.0255: real time      2.0312
    CORREC:  cpu time      3.4607: real time      3.4700
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      8.2427: real time      8.2647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365138E-04  (-0.9606044E-05)
 number of electron     771.0000061 magnetization      -0.2235757
 augmentation part      164.0126763 magnetization      -0.3008957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.25481798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84866776
  PAW double counting   =     84591.33762629   -92027.20287879
  entropy T*S    EENTRO =        -0.02709462
  eigenvalues    EBANDS =    -21701.28524901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64451806 eV

  energy without entropy =    -1001.61742344  energy(sigma->0) =    -1001.63097075


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      2.0855: real time      2.0909
    TRIAL :  cpu time      1.9047: real time      1.9101
    CORREC:  cpu time      3.6500: real time      3.6599
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.2544: real time      8.2766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7286901E-05  (-0.3164565E-05)
 number of electron     771.0000061 magnetization      -0.2232010
 augmentation part      164.0126030 magnetization      -0.3006338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.42079457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85834584
  PAW double counting   =     84591.15253434   -92027.01520005
  entropy T*S    EENTRO =        -0.02709838
  eigenvalues    EBANDS =    -21701.13153966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452535 eV

  energy without entropy =    -1001.61742696  energy(sigma->0) =    -1001.63097616


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4628
    SETDIJ:  cpu time      2.0903: real time      2.0957
    TRIAL :  cpu time      1.8992: real time      1.9046
    CORREC:  cpu time      3.4811: real time      3.4904
    CHARGE:  cpu time      0.1607: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      8.0938: real time      8.1159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233391E-05  (-0.7178342E-06)
 number of electron     771.0000061 magnetization      -0.2231932
 augmentation part      164.0124697 magnetization      -0.3005809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47207912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86092362
  PAW double counting   =     84591.12239816   -92026.97410079
  entropy T*S    EENTRO =        -0.02709846
  eigenvalues    EBANDS =    -21701.09379346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452658 eV

  energy without entropy =    -1001.61742812  energy(sigma->0) =    -1001.63097735


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4734
    SETDIJ:  cpu time      2.0829: real time      2.0883
    TRIAL :  cpu time      1.9410: real time      1.9465
    CORREC:  cpu time      3.5483: real time      3.5575
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.2016: real time      8.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5587935E-08  (-0.3158837E-06)
 number of electron     771.0000061 magnetization      -0.2231500
 augmentation part      164.0124087 magnetization      -0.3005383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.46443026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86069426
  PAW double counting   =     84591.11761179   -92026.96161594
  entropy T*S    EENTRO =        -0.02709889
  eigenvalues    EBANDS =    -21701.10891136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452657 eV

  energy without entropy =    -1001.61742768  energy(sigma->0) =    -1001.63097713


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4641
    SETDIJ:  cpu time      2.0716: real time      2.0770
    TRIAL :  cpu time      1.9338: real time      1.9393
    CORREC:  cpu time      3.5137: real time      3.5234
    CHARGE:  cpu time      0.1469: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      8.1295: real time      8.1525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2440502E-06  (-0.2327260E-06)
 number of electron     771.0000061 magnetization      -0.2231251
 augmentation part      164.0123597 magnetization      -0.3005108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.46666530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86076239
  PAW double counting   =     84591.12315974   -92026.96472537
  entropy T*S    EENTRO =        -0.02709914
  eigenvalues    EBANDS =    -21701.10918229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452633 eV

  energy without entropy =    -1001.61742719  energy(sigma->0) =    -1001.63097676


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      2.2073: real time      2.2130
    TRIAL :  cpu time      2.0565: real time      2.0622
    CORREC:  cpu time      3.4315: real time      3.4409
    CHARGE:  cpu time      0.1495: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      8.3001: real time      8.3229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2287270E-06  (-0.1952107E-06)
 number of electron     771.0000061 magnetization      -0.2231083
 augmentation part      164.0123179 magnetization      -0.3004908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.46806874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86082357
  PAW double counting   =     84591.12639815   -92026.96611340
  entropy T*S    EENTRO =        -0.02709931
  eigenvalues    EBANDS =    -21701.10968994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452610 eV

  energy without entropy =    -1001.61742679  energy(sigma->0) =    -1001.63097645


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      2.0739: real time      2.0795
    TRIAL :  cpu time      1.9251: real time      1.9303
    CORREC:  cpu time      3.4930: real time      3.5026
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.1024: real time      8.1243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1995650E-06  (-0.1741593E-06)
 number of electron     771.0000061 magnetization      -0.2230961
 augmentation part      164.0122807 magnetization      -0.3004757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.46922156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86088570
  PAW double counting   =     84591.12860168   -92026.96682469
  entropy T*S    EENTRO =        -0.02709943
  eigenvalues    EBANDS =    -21701.11009112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452590 eV

  energy without entropy =    -1001.61742647  energy(sigma->0) =    -1001.63097619


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4556
    SETDIJ:  cpu time      2.0680: real time      2.0729
    TRIAL :  cpu time      2.0181: real time      2.0235
    CORREC:  cpu time      3.4445: real time      3.4536
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.1379: real time      8.1598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1716398E-06  (-0.1612268E-06)
 number of electron     771.0000061 magnetization      -0.2230870
 augmentation part      164.0122467 magnetization      -0.3004637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47024652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86094917
  PAW double counting   =     84591.13014438   -92026.96709997
  entropy T*S    EENTRO =        -0.02709952
  eigenvalues    EBANDS =    -21701.11039675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452573 eV

  energy without entropy =    -1001.61742621  energy(sigma->0) =    -1001.63097597


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5449: real time      0.5479
    SETDIJ:  cpu time      2.0651: real time      2.0699
    TRIAL :  cpu time      1.8502: real time      1.8551
    CORREC:  cpu time      3.4878: real time      3.4971
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.1039: real time      8.1266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1454173E-06  (-0.1529575E-06)
 number of electron     771.0000061 magnetization      -0.2230799
 augmentation part      164.0122149 magnetization      -0.3004542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47120201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86101434
  PAW double counting   =     84591.13120739   -92026.96704323
  entropy T*S    EENTRO =        -0.02709960
  eigenvalues    EBANDS =    -21701.11062593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452558 eV

  energy without entropy =    -1001.61742599  energy(sigma->0) =    -1001.63097579


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5138: real time      0.5154
    SETDIJ:  cpu time      2.0693: real time      2.0746
    TRIAL :  cpu time      1.8614: real time      1.8666
    CORREC:  cpu time      3.4353: real time      3.4444
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      8.0396: real time      8.0612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1219887E-06  (-0.1475223E-06)
 number of electron     771.0000061 magnetization      -0.2230742
 augmentation part      164.0121845 magnetization      -0.3004464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47212304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86108158
  PAW double counting   =     84591.13189122   -92026.96670737
  entropy T*S    EENTRO =        -0.02709965
  eigenvalues    EBANDS =    -21701.11079165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452546 eV

  energy without entropy =    -1001.61742581  energy(sigma->0) =    -1001.63097564


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4995: real time      0.5009
    SETDIJ:  cpu time      2.0601: real time      2.0655
    TRIAL :  cpu time      1.9102: real time      1.9155
    CORREC:  cpu time      3.5106: real time      3.5198
    CHARGE:  cpu time      0.1791: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      8.1606: real time      8.1827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1005101E-06  (-0.1432367E-06)
 number of electron     771.0000061 magnetization      -0.2230695
 augmentation part      164.0121552 magnetization      -0.3004400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47302999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86115112
  PAW double counting   =     84591.13225154   -92026.96611810
  entropy T*S    EENTRO =        -0.02709970
  eigenvalues    EBANDS =    -21701.11090366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452536 eV

  energy without entropy =    -1001.61742566  energy(sigma->0) =    -1001.63097551


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4957
    SETDIJ:  cpu time      2.0701: real time      2.0754
    TRIAL :  cpu time      1.9251: real time      1.9305
    CORREC:  cpu time      3.5002: real time      3.5099
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      8.1384: real time      8.1626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8269853E-07  (-0.1399906E-06)
 number of electron     771.0000061 magnetization      -0.2230657
 augmentation part      164.0121267 magnetization      -0.3004347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47393356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86122289
  PAW double counting   =     84591.13232960   -92026.96529540
  entropy T*S    EENTRO =        -0.02709974
  eigenvalues    EBANDS =    -21701.11097250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452528 eV

  energy without entropy =    -1001.61742554  energy(sigma->0) =    -1001.63097541


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




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      2.0753: real time      2.0807
    TRIAL :  cpu time      1.9332: real time      1.9387
    CORREC:  cpu time      3.5170: real time      3.5265
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      8.1371: real time      8.1593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6699702E-07  (-0.1371224E-06)
 number of electron     771.0000061 magnetization      -0.2230624
 augmentation part      164.0120986 magnetization      -0.3004302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47484359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86129699
  PAW double counting   =     84591.13215410   -92026.96425093
  entropy T*S    EENTRO =        -0.02709977
  eigenvalues    EBANDS =    -21701.11100544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452521 eV

  energy without entropy =    -1001.61742544  energy(sigma->0) =    -1001.63097533


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




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4836
    SETDIJ:  cpu time      2.0639: real time      2.0891
    TRIAL :  cpu time      1.8557: real time      1.8607
    CORREC:  cpu time      3.4763: real time      3.4858
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      8.0263: real time      8.0680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5390029E-07  (-0.1337855E-06)
 number of electron     771.0000061 magnetization      -0.2230596
 augmentation part      164.0120708 magnetization      -0.3004263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47575686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86137298
  PAW double counting   =     84591.13173639   -92026.96298114
  entropy T*S    EENTRO =        -0.02709980
  eigenvalues    EBANDS =    -21701.11102015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452516 eV

  energy without entropy =    -1001.61742536  energy(sigma->0) =    -1001.63097526


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




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4735
    SETDIJ:  cpu time      2.0631: real time      2.0687
    TRIAL :  cpu time      1.9176: real time      1.9227
    CORREC:  cpu time      3.5067: real time      3.5163
    CHARGE:  cpu time      0.1565: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.1171: real time      8.1393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4556205E-07  (-0.1302384E-06)
 number of electron     771.0000061 magnetization      -0.2230569
 augmentation part      164.0120434 magnetization      -0.3004227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47664973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86144954
  PAW double counting   =     84591.13107541   -92026.96146892
  entropy T*S    EENTRO =        -0.02709982
  eigenvalues    EBANDS =    -21701.11105500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452511 eV

  energy without entropy =    -1001.61742529  energy(sigma->0) =    -1001.63097520


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




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4727
    SETDIJ:  cpu time      2.0687: real time      2.0740
    TRIAL :  cpu time      1.9222: real time      1.9276
    CORREC:  cpu time      3.4596: real time      3.4688
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      8.0717: real time      8.0938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3997411E-07  (-0.1262230E-06)
 number of electron     771.0000061 magnetization      -0.2230544
 augmentation part      164.0120165 magnetization      -0.3004194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47754549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86152687
  PAW double counting   =     84591.13023383   -92026.95978588
  entropy T*S    EENTRO =        -0.02709985
  eigenvalues    EBANDS =    -21701.11107797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452507 eV

  energy without entropy =    -1001.61742522  energy(sigma->0) =    -1001.63097515


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




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4758: real time      0.4773
    SETDIJ:  cpu time      2.0724: real time      2.0777
    TRIAL :  cpu time      1.9674: real time      1.9730
    CORREC:  cpu time      3.4447: real time      3.4538
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      8.1090: real time      8.1312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3744208E-07  (-0.1223312E-06)
 number of electron     771.0000061 magnetization      -0.2230520
 augmentation part      164.0119900 magnetization      -0.3004164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47844368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86160450
  PAW double counting   =     84591.12925295   -92026.95797889
  entropy T*S    EENTRO =        -0.02709987
  eigenvalues    EBANDS =    -21701.11108346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452504 eV

  energy without entropy =    -1001.61742516  energy(sigma->0) =    -1001.63097510


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




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4543
    SETDIJ:  cpu time      2.0732: real time      2.0786
    TRIAL :  cpu time      1.8865: real time      1.8920
    CORREC:  cpu time      3.4727: real time      3.4820
    CHARGE:  cpu time      0.1630: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      8.0495: real time      8.0715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3588502E-07  (-0.1190554E-06)
 number of electron     771.0000061 magnetization      -0.2230497
 augmentation part      164.0119638 magnetization      -0.3004135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.47934230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86168211
  PAW double counting   =     84591.12816499   -92026.95608101
  entropy T*S    EENTRO =        -0.02709990
  eigenvalues    EBANDS =    -21701.11107230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452500 eV

  energy without entropy =    -1001.61742510  energy(sigma->0) =    -1001.63097505


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




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4560
    SETDIJ:  cpu time      2.0677: real time      2.0731
    TRIAL :  cpu time      1.9698: real time      1.9754
    CORREC:  cpu time      3.4311: real time      3.4403
    CHARGE:  cpu time      0.1475: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      8.0720: real time      8.0942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3457535E-07  (-0.1152066E-06)
 number of electron     771.0000061 magnetization      -0.2230475
 augmentation part      164.0119380 magnetization      -0.3004109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.48024336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86175980
  PAW double counting   =     84591.12698784   -92026.95410726
  entropy T*S    EENTRO =        -0.02709992
  eigenvalues    EBANDS =    -21701.11104548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452496 eV

  energy without entropy =    -1001.61742505  energy(sigma->0) =    -1001.63097501


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




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4876
    SETDIJ:  cpu time      2.0604: real time      2.0681
    TRIAL :  cpu time      1.8755: real time      1.8802
    CORREC:  cpu time      3.4623: real time      3.4717
    CHARGE:  cpu time      0.1587: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      8.0440: real time      8.0704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3466266E-07  (-0.1115030E-06)
 number of electron     771.0000061 magnetization      -0.2230453
 augmentation part      164.0119126 magnetization      -0.3004084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.48114150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86183706
  PAW double counting   =     84591.12573894   -92026.95207773
  entropy T*S    EENTRO =        -0.02709994
  eigenvalues    EBANDS =    -21701.11100518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452493 eV

  energy without entropy =    -1001.61742499  energy(sigma->0) =    -1001.63097496


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




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5314: real time      0.5326
    SETDIJ:  cpu time      2.0726: real time      2.0779
    TRIAL :  cpu time      1.9118: real time      1.9172
    CORREC:  cpu time      3.4268: real time      3.4363
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      8.0989: real time      8.1211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3499736E-07  (-0.1081690E-06)
 number of electron     771.0000061 magnetization      -0.2230433
 augmentation part      164.0118874 magnetization      -0.3004061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.48203558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86191383
  PAW double counting   =     84591.12442496   -92026.94999805
  entropy T*S    EENTRO =        -0.02709996
  eigenvalues    EBANDS =    -21701.11095351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452490 eV

  energy without entropy =    -1001.61742493  energy(sigma->0) =    -1001.63097491


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




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4816: real time      0.4827
    SETDIJ:  cpu time      2.0621: real time      2.0674
    TRIAL :  cpu time      1.8805: real time      1.8858
    CORREC:  cpu time      3.4432: real time      3.4526
    CHARGE:  cpu time      0.1788: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      8.0473: real time      8.0691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3470632E-07  (-0.1044431E-06)
 number of electron     771.0000061 magnetization      -0.2230413
 augmentation part      164.0118626 magnetization      -0.3004039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.48292916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86199034
  PAW double counting   =     84591.12305048   -92026.94786949
  entropy T*S    EENTRO =        -0.02709998
  eigenvalues    EBANDS =    -21701.11089046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452486 eV

  energy without entropy =    -1001.61742488  energy(sigma->0) =    -1001.63097487


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




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5134: real time      0.5146
    SETDIJ:  cpu time      2.0671: real time      2.0724
    TRIAL :  cpu time      1.9351: real time      1.9406
    CORREC:  cpu time      3.4387: real time      3.4483
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      8.1150: real time      8.1371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3518653E-07  (-0.1005161E-06)
 number of electron     771.0000061 magnetization      -0.2230394
 augmentation part      164.0118383 magnetization      -0.3004019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.48382120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86206646
  PAW double counting   =     84591.12162216   -92026.94570114
  entropy T*S    EENTRO =        -0.02710000
  eigenvalues    EBANDS =    -21701.11081452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452483 eV

  energy without entropy =    -1001.61742482  energy(sigma->0) =    -1001.63097482


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




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      2.0609: real time      2.0662
    TRIAL :  cpu time      1.8950: real time      1.9003
    CORREC:  cpu time      3.4474: real time      3.4569
    EDDIAG:  cpu time      0.5147: real time      0.5159
    CHARGE:  cpu time      0.1699: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      8.5429: real time      8.5665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3550667E-07  (-0.9636744E-07)
 number of electron     771.0000061 magnetization      -0.2230375
 augmentation part      164.0118144 magnetization      -0.3004000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.37976532
  Ewald energy   TEWEN  =     -5297.71738353
  -Hartree energ DENC   =    -64354.48470853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86214191
  PAW double counting   =     84591.12015484   -92026.94350934
  entropy T*S    EENTRO =        -0.02710002
  eigenvalues    EBANDS =    -21701.11072707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64452479 eV

  energy without entropy =    -1001.61742477  energy(sigma->0) =    -1001.63097478


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


  average scaling for gradient   0.7871


 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 -89.9124       2 -54.7182       3 -51.9021       4 -53.6898       5 -55.0460
       6 -50.7900       7 -50.7704       8 -52.0899       9 -50.8825      10-104.0458
      11-105.1754      12-104.1923      13-104.8964      14-105.4664      15-104.0412
      16-105.1912      17-106.1695      18-105.7972      19-105.4466      20-105.4163
      21-105.2754      22-104.4875      23-105.6443      24 -85.3134      25 -85.5150
      26 -86.2303      27 -85.3379      28 -85.3730      29 -84.7742      30 -85.2868
      31 -83.9319      32 -86.7300      33 -85.5483      34 -84.4081      35 -85.3652
      36 -85.5396      37 -86.3392      38-126.0810      39-123.0252      40-125.5218
      41-126.5615      42-126.8320      43-125.5903      44-125.3872      45-125.1414
      46-123.3098      47-123.4920      48-127.1893      49-125.3621      50-124.9850
      51-125.6218      52-125.3861      53-124.8251      54-124.3835      55-123.2650
      56-123.4501      57-122.7899      58-125.3641      59-126.4869      60-127.1295
      61-125.4495      62-124.9379      63-125.4272      64-124.3685      65-125.4187
      66-124.9421      67-125.1852      68-125.4413      69-122.7550      70-125.5559
      71-127.4251      72-123.0363      73-126.3120      74-123.6866      75-123.0573
      76-125.0179      77-127.2786      78-126.8369      79-126.7490      80-123.1476
      81-127.1102      82-124.3275      83-122.6954      84-126.1404      85-123.6711
      86-125.4596      87-125.4927      88-125.3746      89-125.5678      90-124.1583
      91-125.5335      92-123.7235      93-123.1535      94-126.6822      95-125.2354
      96-125.4805      97-125.3800      98-124.2460      99-124.9904     100-126.0631
     101-125.1261     102-126.4124     103-126.8322     104-127.0871     105-123.2466
     106-123.9232     107-125.5634     108-124.6544     109-123.3915
 
 
 
 E-fermi :  -1.3486     XC(G=0):  -6.7119     alpha+bet : -6.1644

 Fermi energy:        -1.3485909665

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9988      1.00000
      2    -140.6669      1.00000
      3    -139.6452      1.00000
      4    -138.0251      1.00000
      5    -137.8288      1.00000
      6    -136.8143      1.00000
      7    -136.7240      1.00000
      8    -136.6950      1.00000
      9    -116.9336      1.00000
     10    -106.9928      1.00000
     11    -106.6213      1.00000
     12    -106.4681      1.00000
     13    -106.2895      1.00000
     14    -106.2714      1.00000
     15    -106.2385      1.00000
     16    -106.0986      1.00000
     17    -106.0137      1.00000
     18    -105.9968      1.00000
     19    -105.7186      1.00000
     20    -105.3107      1.00000
     21    -105.0173      1.00000
     22    -104.8694      1.00000
     23    -104.8645      1.00000
     24     -95.2377      1.00000
     25     -95.2250      1.00000
     26     -95.1972      1.00000
     27     -94.9102      1.00000
     28     -94.8834      1.00000
     29     -94.8695      1.00000
     30     -93.9075      1.00000
     31     -93.8788      1.00000
     32     -93.7691      1.00000
     33     -92.3152      1.00000
     34     -92.2062      1.00000
     35     -92.1900      1.00000
     36     -92.1266      1.00000
     37     -92.0082      1.00000
     38     -91.9906      1.00000
     39     -91.0434      1.00000
     40     -91.0225      1.00000
     41     -91.0167      1.00000
     42     -90.9463      1.00000
     43     -90.9345      1.00000
     44     -90.9342      1.00000
     45     -90.9305      1.00000
     46     -90.9131      1.00000
     47     -90.8818      1.00000
     48     -72.8752      1.00000
     49     -72.8295      1.00000
     50     -72.7661      1.00000
     51     -66.7589      1.00000
     52     -66.7161      1.00000
     53     -66.6913      1.00000
     54     -66.3723      1.00000
     55     -66.3636      1.00000
     56     -66.3143      1.00000
     57     -66.2236      1.00000
     58     -66.2118      1.00000
     59     -66.1524      1.00000
     60     -66.0420      1.00000
     61     -66.0327      1.00000
     62     -66.0290      1.00000
     63     -66.0203      1.00000
     64     -66.0139      1.00000
     65     -65.9816      1.00000
     66     -65.9648      1.00000
     67     -65.9538      1.00000
     68     -65.9130      1.00000
     69     -65.8609      1.00000
     70     -65.8456      1.00000
     71     -65.7862      1.00000
     72     -65.7733      1.00000
     73     -65.7671      1.00000
     74     -65.7400      1.00000
     75     -65.7396      1.00000
     76     -65.7011      1.00000
     77     -65.6672      1.00000
     78     -65.4702      1.00000
     79     -65.4506      1.00000
     80     -65.4205      1.00000
     81     -65.0847      1.00000
     82     -65.0479      1.00000
     83     -64.9835      1.00000
     84     -64.7876      1.00000
     85     -64.7490      1.00000
     86     -64.6970      1.00000
     87     -64.6329      1.00000
     88     -64.6307      1.00000
     89     -64.5979      1.00000
     90     -64.5911      1.00000
     91     -64.5631      1.00000
     92     -64.5522      1.00000
     93     -26.0879      1.00000
     94     -25.9450      1.00000
     95     -25.6855      1.00000
     96     -25.0384      1.00000
     97     -24.9764      1.00000
     98     -24.8950      1.00000
     99     -24.8738      1.00000
    100     -24.7224      1.00000
    101     -24.6814      1.00000
    102     -24.5748      1.00000
    103     -24.2619      1.00000
    104     -24.1697      1.00000
    105     -24.1249      1.00000
    106     -23.8713      1.00000
    107     -23.6952      1.00000
    108     -23.5455      1.00000
    109     -23.4029      1.00000
    110     -23.3714      1.00000
    111     -23.1412      1.00000
    112     -23.1365      1.00000
    113     -23.1111      1.00000
    114     -23.0483      1.00000
    115     -23.0345      1.00000
    116     -23.0099      1.00000
    117     -22.8620      1.00000
    118     -22.8432      1.00000
    119     -22.7600      1.00000
    120     -22.6987      1.00000
    121     -22.6498      1.00000
    122     -22.3125      1.00000
    123     -22.2614      1.00000
    124     -22.2124      1.00000
    125     -22.1968      1.00000
    126     -22.1416      1.00000
    127     -22.1152      1.00000
    128     -22.0858      1.00000
    129     -22.0586      1.00000
    130     -22.0332      1.00000
    131     -21.9784      1.00000
    132     -21.9735      1.00000
    133     -21.9587      1.00000
    134     -21.9423      1.00000
    135     -21.9059      1.00000
    136     -21.8828      1.00000
    137     -21.8013      1.00000
    138     -21.7753      1.00000
    139     -21.5859      1.00000
    140     -21.4447      1.00000
    141     -21.4096      1.00000
    142     -21.2523      1.00000
    143     -21.1487      1.00000
    144     -20.9910      1.00000
    145     -20.9180      1.00000
    146     -20.8777      1.00000
    147     -20.8483      1.00000
    148     -20.7125      1.00000
    149     -20.5361      1.00000
    150     -20.4964      1.00000
    151     -20.3671      1.00000
    152     -20.0181      1.00000
    153     -19.9214      1.00000
    154     -19.8683      1.00000
    155     -19.6376      1.00000
    156     -19.4572      1.00000
    157     -19.3768      1.00000
    158     -19.3260      1.00000
    159     -19.2708      1.00000
    160     -19.2469      1.00000
    161     -19.1185      1.00000
    162     -19.1009      1.00000
    163     -18.9749      1.00000
    164     -18.9609      1.00000
    165     -14.5838      1.00000
    166     -14.3600      1.00000
    167     -13.6799      1.00000
    168     -13.3022      1.00000
    169     -13.0099      1.00000
    170     -12.7967      1.00000
    171     -12.4956      1.00000
    172     -12.3935      1.00000
    173     -12.2604      1.00000
    174     -12.0903      1.00000
    175     -11.6249      1.00000
    176     -11.4902      1.00000
    177     -11.4040      1.00000
    178     -11.1520      1.00000
    179     -11.0203      1.00000
    180     -10.8908      1.00000
    181     -10.8057      1.00000
    182     -10.6672      1.00000
    183     -10.5950      1.00000
    184     -10.4955      1.00000
    185     -10.3978      1.00000
    186     -10.2032      1.00000
    187     -10.1390      1.00000
    188     -10.0725      1.00000
    189     -10.0140      1.00000
    190      -9.9984      1.00000
    191      -9.8553      1.00000
    192      -9.7255      1.00000
    193      -9.5167      1.00000
    194      -9.4933      1.00000
    195      -9.4220      1.00000
    196      -9.3541      1.00000
    197      -9.3341      1.00000
    198      -9.2030      1.00000
    199      -9.1093      1.00000
    200      -9.0551      1.00000
    201      -9.0090      1.00000
    202      -8.9856      1.00000
    203      -8.9082      1.00000
    204      -8.8684      1.00000
    205      -8.8088      1.00000
    206      -8.7358      1.00000
    207      -8.6604      1.00000
    208      -8.6486      1.00000
    209      -8.5982      1.00000
    210      -8.5736      1.00000
    211      -8.4696      1.00000
    212      -8.4511      1.00000
    213      -8.3956      1.00000
    214      -8.2859      1.00000
    215      -8.1413      1.00000
    216      -8.0851      1.00000
    217      -8.0543      1.00000
    218      -8.0233      1.00000
    219      -7.9690      1.00000
    220      -7.9347      1.00000
    221      -7.8653      1.00000
    222      -7.8081      1.00000
    223      -7.7555      1.00000
    224      -7.6747      1.00000
    225      -7.6698      1.00000
    226      -7.6562      1.00000
    227      -7.5629      1.00000
    228      -7.4972      1.00000
    229      -7.4026      1.00000
    230      -7.3849      1.00000
    231      -7.3701      1.00000
    232      -7.2659      1.00000
    233      -7.2161      1.00000
    234      -7.1831      1.00000
    235      -7.0908      1.00000
    236      -6.9633      1.00000
    237      -6.9347      1.00000
    238      -6.8588      1.00000
    239      -6.7846      1.00000
    240      -6.7191      1.00000
    241      -6.6683      1.00000
    242      -6.5657      1.00000
    243      -6.5485      1.00000
    244      -6.5088      1.00000
    245      -6.4836      1.00000
    246      -6.4323      1.00000
    247      -6.3822      1.00000
    248      -6.2977      1.00000
    249      -6.2707      1.00000
    250      -6.2473      1.00000
    251      -6.2155      1.00000
    252      -6.1926      1.00000
    253      -6.1649      1.00000
    254      -6.1466      1.00000
    255      -6.1179      1.00000
    256      -6.1004      1.00000
    257      -6.0753      1.00000
    258      -6.0431      1.00000
    259      -6.0323      1.00000
    260      -5.9933      1.00000
    261      -5.9716      1.00000
    262      -5.9011      1.00000
    263      -5.8698      1.00000
    264      -5.8542      1.00000
    265      -5.8447      1.00000
    266      -5.8330      1.00000
    267      -5.8035      1.00000
    268      -5.7862      1.00000
    269      -5.7394      1.00000
    270      -5.7200      1.00000
    271      -5.6791      1.00000
    272      -5.6467      1.00000
    273      -5.6325      1.00000
    274      -5.6064      1.00000
    275      -5.5768      1.00000
    276      -5.5722      1.00000
    277      -5.5414      1.00000
    278      -5.5277      1.00000
    279      -5.4907      1.00000
    280      -5.4750      1.00000
    281      -5.4500      1.00000
    282      -5.4385      1.00000
    283      -5.4292      1.00000
    284      -5.3914      1.00000
    285      -5.3682      1.00000
    286      -5.3519      1.00000
    287      -5.3469      1.00000
    288      -5.3010      1.00000
    289      -5.2723      1.00000
    290      -5.2454      1.00000
    291      -5.2219      1.00000
    292      -5.1796      1.00000
    293      -5.1373      1.00000
    294      -5.0685      1.00000
    295      -5.0518      1.00000
    296      -5.0255      1.00000
    297      -4.9933      1.00000
    298      -4.9586      1.00000
    299      -4.9437      1.00000
    300      -4.9378      1.00000
    301      -4.8528      1.00000
    302      -4.8003      1.00000
    303      -4.7868      1.00000
    304      -4.7390      1.00000
    305      -4.7009      1.00000
    306      -4.6672      1.00000
    307      -4.5692      1.00000
    308      -4.5563      1.00000
    309      -4.5351      1.00000
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    411       6.0094      0.00000
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    414       6.1590      0.00000
    415       6.1691      0.00000
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    417       6.2029      0.00000
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    519       9.7443      0.00000
    520       9.7478      0.00000
 Fermi energy:        -1.3485909665

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9988      1.00000
      2    -140.6669      1.00000
      3    -139.6463      1.00000
      4    -138.0251      1.00000
      5    -137.8288      1.00000
      6    -136.8163      1.00000
      7    -136.7241      1.00000
      8    -136.6951      1.00000
      9    -117.6716      1.00000
     10    -106.9928      1.00000
     11    -106.6213      1.00000
     12    -106.4681      1.00000
     13    -106.2895      1.00000
     14    -106.2714      1.00000
     15    -106.2385      1.00000
     16    -106.0986      1.00000
     17    -106.0137      1.00000
     18    -105.9968      1.00000
     19    -105.7186      1.00000
     20    -105.3108      1.00000
     21    -105.0176      1.00000
     22    -104.8698      1.00000
     23    -104.8645      1.00000
     24     -95.2376      1.00000
     25     -95.2250      1.00000
     26     -95.1972      1.00000
     27     -94.9102      1.00000
     28     -94.8834      1.00000
     29     -94.8695      1.00000
     30     -93.9087      1.00000
     31     -93.8799      1.00000
     32     -93.7716      1.00000
     33     -92.3152      1.00000
     34     -92.2062      1.00000
     35     -92.1900      1.00000
     36     -92.1266      1.00000
     37     -92.0082      1.00000
     38     -91.9906      1.00000
     39     -91.0462      1.00000
     40     -91.0253      1.00000
     41     -91.0197      1.00000
     42     -90.9464      1.00000
     43     -90.9346      1.00000
     44     -90.9343      1.00000
     45     -90.9307      1.00000
     46     -90.9133      1.00000
     47     -90.8819      1.00000
     48     -73.9494      1.00000
     49     -73.6524      1.00000
     50     -73.0170      1.00000
     51     -66.7589      1.00000
     52     -66.7161      1.00000
     53     -66.6913      1.00000
     54     -66.3723      1.00000
     55     -66.3636      1.00000
     56     -66.3143      1.00000
     57     -66.2236      1.00000
     58     -66.2118      1.00000
     59     -66.1524      1.00000
     60     -66.0420      1.00000
     61     -66.0327      1.00000
     62     -66.0290      1.00000
     63     -66.0203      1.00000
     64     -66.0140      1.00000
     65     -65.9816      1.00000
     66     -65.9648      1.00000
     67     -65.9538      1.00000
     68     -65.9130      1.00000
     69     -65.8609      1.00000
     70     -65.8456      1.00000
     71     -65.7862      1.00000
     72     -65.7732      1.00000
     73     -65.7671      1.00000
     74     -65.7400      1.00000
     75     -65.7396      1.00000
     76     -65.7011      1.00000
     77     -65.6672      1.00000
     78     -65.4702      1.00000
     79     -65.4506      1.00000
     80     -65.4205      1.00000
     81     -65.0848      1.00000
     82     -65.0481      1.00000
     83     -64.9837      1.00000
     84     -64.7878      1.00000
     85     -64.7495      1.00000
     86     -64.6972      1.00000
     87     -64.6329      1.00000
     88     -64.6314      1.00000
     89     -64.5984      1.00000
     90     -64.5911      1.00000
     91     -64.5637      1.00000
     92     -64.5522      1.00000
     93     -26.0890      1.00000
     94     -25.9451      1.00000
     95     -25.6917      1.00000
     96     -25.0396      1.00000
     97     -24.9777      1.00000
     98     -24.9180      1.00000
     99     -24.8752      1.00000
    100     -24.7230      1.00000
    101     -24.6814      1.00000
    102     -24.5748      1.00000
    103     -24.2670      1.00000
    104     -24.1712      1.00000
    105     -24.1539      1.00000
    106     -23.8766      1.00000
    107     -23.6952      1.00000
    108     -23.5500      1.00000
    109     -23.3975      1.00000
    110     -23.3773      1.00000
    111     -23.1417      1.00000
    112     -23.1389      1.00000
    113     -23.1138      1.00000
    114     -23.0483      1.00000
    115     -23.0350      1.00000
    116     -23.0110      1.00000
    117     -22.8673      1.00000
    118     -22.8458      1.00000
    119     -22.7972      1.00000
    120     -22.6991      1.00000
    121     -22.6500      1.00000
    122     -22.3146      1.00000
    123     -22.2622      1.00000
    124     -22.2127      1.00000
    125     -22.1971      1.00000
    126     -22.1432      1.00000
    127     -22.1154      1.00000
    128     -22.0866      1.00000
    129     -22.0595      1.00000
    130     -22.0338      1.00000
    131     -21.9783      1.00000
    132     -21.9739      1.00000
    133     -21.9586      1.00000
    134     -21.9422      1.00000
    135     -21.9105      1.00000
    136     -21.8959      1.00000
    137     -21.8013      1.00000
    138     -21.7753      1.00000
    139     -21.6070      1.00000
    140     -21.5494      1.00000
    141     -21.4103      1.00000
    142     -21.2521      1.00000
    143     -21.1437      1.00000
    144     -20.9858      1.00000
    145     -20.9108      1.00000
    146     -20.8753      1.00000
    147     -20.8320      1.00000
    148     -20.7121      1.00000
    149     -20.5058      1.00000
    150     -20.4181      1.00000
    151     -20.3333      1.00000
    152     -20.0180      1.00000
    153     -19.9213      1.00000
    154     -19.8681      1.00000
    155     -19.6374      1.00000
    156     -19.4527      1.00000
    157     -19.2792      1.00000
    158     -19.2671      1.00000
    159     -19.2201      1.00000
    160     -19.1299      1.00000
    161     -19.0795      1.00000
    162     -19.0532      1.00000
    163     -18.9447      1.00000
    164     -18.8910      1.00000
    165     -14.5851      1.00000
    166     -14.3600      1.00000
    167     -13.6817      1.00000
    168     -13.3127      1.00000
    169     -13.0116      1.00000
    170     -12.7967      1.00000
    171     -12.4972      1.00000
    172     -12.3978      1.00000
    173     -12.2605      1.00000
    174     -12.0905      1.00000
    175     -11.6273      1.00000
    176     -11.4947      1.00000
    177     -11.4076      1.00000
    178     -11.1545      1.00000
    179     -11.0260      1.00000
    180     -10.8943      1.00000
    181     -10.8068      1.00000
    182     -10.6771      1.00000
    183     -10.5934      1.00000
    184     -10.4959      1.00000
    185     -10.4005      1.00000
    186     -10.2057      1.00000
    187     -10.1396      1.00000
    188     -10.0758      1.00000
    189     -10.0159      1.00000
    190     -10.0007      1.00000
    191      -9.8607      1.00000
    192      -9.7316      1.00000
    193      -9.5202      1.00000
    194      -9.4999      1.00000
    195      -9.4389      1.00000
    196      -9.3631      1.00000
    197      -9.3382      1.00000
    198      -9.2031      1.00000
    199      -9.1127      1.00000
    200      -9.0689      1.00000
    201      -9.0142      1.00000
    202      -8.9873      1.00000
    203      -8.9089      1.00000
    204      -8.8727      1.00000
    205      -8.8207      1.00000
    206      -8.7383      1.00000
    207      -8.6692      1.00000
    208      -8.6493      1.00000
    209      -8.5968      1.00000
    210      -8.5738      1.00000
    211      -8.5078      1.00000
    212      -8.4512      1.00000
    213      -8.3975      1.00000
    214      -8.2886      1.00000
    215      -8.1424      1.00000
    216      -8.0835      1.00000
    217      -8.0680      1.00000
    218      -8.0315      1.00000
    219      -7.9681      1.00000
    220      -7.9373      1.00000
    221      -7.8630      1.00000
    222      -7.8093      1.00000
    223      -7.7428      1.00000
    224      -7.7044      1.00000
    225      -7.6734      1.00000
    226      -7.6636      1.00000
    227      -7.5928      1.00000
    228      -7.5379      1.00000
    229      -7.4087      1.00000
    230      -7.3855      1.00000
    231      -7.3702      1.00000
    232      -7.2912      1.00000
    233      -7.2437      1.00000
    234      -7.1972      1.00000
    235      -7.0920      1.00000
    236      -6.9673      1.00000
    237      -6.9366      1.00000
    238      -6.8615      1.00000
    239      -6.7917      1.00000
    240      -6.7196      1.00000
    241      -6.6711      1.00000
    242      -6.5809      1.00000
    243      -6.5607      1.00000
    244      -6.5089      1.00000
    245      -6.4852      1.00000
    246      -6.4397      1.00000
    247      -6.3830      1.00000
    248      -6.3087      1.00000
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    250      -6.2502      1.00000
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    252      -6.2040      1.00000
    253      -6.1640      1.00000
    254      -6.1553      1.00000
    255      -6.1186      1.00000
    256      -6.0953      1.00000
    257      -6.0950      1.00000
    258      -6.0543      1.00000
    259      -6.0351      1.00000
    260      -6.0105      1.00000
    261      -5.9928      1.00000
    262      -5.8889      1.00000
    263      -5.8762      1.00000
    264      -5.8546      1.00000
    265      -5.8454      1.00000
    266      -5.8346      1.00000
    267      -5.8058      1.00000
    268      -5.7844      1.00000
    269      -5.7404      1.00000
    270      -5.7380      1.00000
    271      -5.6911      1.00000
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    274      -5.6109      1.00000
    275      -5.5749      1.00000
    276      -5.5720      1.00000
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    278      -5.5321      1.00000
    279      -5.4945      1.00000
    280      -5.4741      1.00000
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    292      -5.1813      1.00000
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    294      -5.0762      1.00000
    295      -5.0700      1.00000
    296      -5.0234      1.00000
    297      -5.0001      1.00000
    298      -4.9662      1.00000
    299      -4.9496      1.00000
    300      -4.8956      1.00000
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    318      -4.2360      1.00000
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    378      -2.0230      1.00000
    379      -1.9535      1.00000
    380      -1.9061      1.00000
    381      -1.8498      1.00000
    382      -1.7618      1.00000
    383      -1.7484      1.00000
    384      -1.7270      1.00000
    385      -1.6050      1.00000
    386      -1.3594      0.61152
    387       2.8611      0.00000
    388       3.1904      0.00000
    389       3.3883      0.00000
    390       3.8925      0.00000
    391       4.3126      0.00000
    392       4.3833      0.00000
    393       4.5489      0.00000
    394       4.8502      0.00000
    395       4.8793      0.00000
    396       5.0359      0.00000
    397       5.0516      0.00000
    398       5.2017      0.00000
    399       5.2427      0.00000
    400       5.3944      0.00000
    401       5.4227      0.00000
    402       5.5114      0.00000
    403       5.6300      0.00000
    404       5.6861      0.00000
    405       5.7303      0.00000
    406       5.7632      0.00000
    407       5.7934      0.00000
    408       5.8763      0.00000
    409       5.9364      0.00000
    410       5.9616      0.00000
    411       6.0087      0.00000
    412       6.0536      0.00000
    413       6.0984      0.00000
    414       6.1616      0.00000
    415       6.1683      0.00000
    416       6.1931      0.00000
    417       6.2025      0.00000
    418       6.2671      0.00000
    419       6.3431      0.00000
    420       6.3869      0.00000
    421       6.4764      0.00000
    422       6.4793      0.00000
    423       6.5484      0.00000
    424       6.5964      0.00000
    425       6.7092      0.00000
    426       6.7142      0.00000
    427       6.7951      0.00000
    428       6.8340      0.00000
    429       6.8584      0.00000
    430       6.8900      0.00000
    431       6.9654      0.00000
    432       6.9828      0.00000
    433       7.0076      0.00000
    434       7.0912      0.00000
    435       7.1047      0.00000
    436       7.1261      0.00000
    437       7.1539      0.00000
    438       7.1836      0.00000
    439       7.2204      0.00000
    440       7.2732      0.00000
    441       7.2779      0.00000
    442       7.3435      0.00000
    443       7.3615      0.00000
    444       7.3926      0.00000
    445       7.4174      0.00000
    446       7.4410      0.00000
    447       7.4732      0.00000
    448       7.5095      0.00000
    449       7.5219      0.00000
    450       7.5565      0.00000
    451       7.5724      0.00000
    452       7.5807      0.00000
    453       7.6331      0.00000
    454       7.6523      0.00000
    455       7.6810      0.00000
    456       7.7253      0.00000
    457       7.7627      0.00000
    458       7.8039      0.00000
    459       7.8305      0.00000
    460       7.8608      0.00000
    461       7.8911      0.00000
    462       7.9102      0.00000
    463       7.9385      0.00000
    464       7.9745      0.00000
    465       7.9840      0.00000
    466       8.0074      0.00000
    467       8.0193      0.00000
    468       8.0588      0.00000
    469       8.1010      0.00000
    470       8.1228      0.00000
    471       8.1648      0.00000
    472       8.1912      0.00000
    473       8.2408      0.00000
    474       8.2503      0.00000
    475       8.2845      0.00000
    476       8.3024      0.00000
    477       8.3317      0.00000
    478       8.3751      0.00000
    479       8.3916      0.00000
    480       8.4348      0.00000
    481       8.4729      0.00000
    482       8.4950      0.00000
    483       8.5304      0.00000
    484       8.5431      0.00000
    485       8.5763      0.00000
    486       8.5908      0.00000
    487       8.6339      0.00000
    488       8.6577      0.00000
    489       8.7130      0.00000
    490       8.7366      0.00000
    491       8.7715      0.00000
    492       8.8111      0.00000
    493       8.8567      0.00000
    494       8.8735      0.00000
    495       8.8771      0.00000
    496       8.9263      0.00000
    497       8.9473      0.00000
    498       8.9887      0.00000
    499       9.0374      0.00000
    500       9.0505      0.00000
    501       9.0936      0.00000
    502       9.1282      0.00000
    503       9.1391      0.00000
    504       9.1940      0.00000
    505       9.2282      0.00000
    506       9.2705      0.00000
    507       9.2862      0.00000
    508       9.3331      0.00000
    509       9.3455      0.00000
    510       9.3649      0.00000
    511       9.4698      0.00000
    512       9.4849      0.00000
    513       9.5331      0.00000
    514       9.5702      0.00000
    515       9.6008      0.00000
    516       9.6250      0.00000
    517       9.6481      0.00000
    518       9.7177      0.00000
    519       9.7427      0.00000
    520       9.7446      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.735  16.651 -16.657  -0.005   0.114  -0.031  -0.005   0.100
 16.651   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.657  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.221   0.000   0.001 -65.560   0.002
  0.114  -0.018   0.023   0.000 -75.181   0.002   0.002 -65.506
 -0.031   0.005  -0.016   0.001   0.002 -75.236  -0.004   0.007
 -0.005  -0.001   0.002 -65.560   0.002  -0.004 -57.191   0.003
  0.100  -0.016   0.011   0.002 -65.506   0.007   0.003 -57.131
 -0.027   0.005  -0.008  -0.004   0.007 -65.568  -0.007   0.009
  0.002   0.004  -0.001   7.405  -0.023   0.042   4.034  -0.023
  0.071  -0.006  -0.011  -0.023   7.264  -0.030  -0.023   3.870
 -0.021   0.005   0.014   0.042  -0.030   7.373   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.110
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.216  -0.007  -0.088  -0.007  -0.005  -0.079
  0.032  -0.009  -0.075  -0.002   0.020  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.131  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.045
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.000   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.190   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.037
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.750  16.795 -16.765  -0.017   0.112  -0.017  -0.015   0.098
 16.795   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.765  -6.527  15.646  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.577  -0.161   0.232 -65.863  -0.134
  0.112  -0.018   0.014  -0.161 -75.949  -0.004  -0.134 -66.161
 -0.017  -0.001  -0.004   0.232  -0.004 -75.685   0.196  -0.002
 -0.015   0.004  -0.008 -65.863  -0.134   0.196 -57.449  -0.111
  0.098  -0.016   0.004  -0.134 -66.161  -0.002  -0.111 -57.689
 -0.016  -0.001   0.001   0.196  -0.002 -65.955   0.166  -0.000
 -0.015   0.001   0.005   7.140  -0.100   0.122   3.809  -0.093
  0.064  -0.004   0.011  -0.100   6.819  -0.018  -0.093   3.493
 -0.002   0.009   0.013   0.122  -0.018   7.087   0.110  -0.021
  0.250  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.020   0.004   0.077  -0.018
 -0.188   0.078  -0.076  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.095   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.028   0.016   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.079   0.004   0.003
  0.056  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.300  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.026   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.036  -0.102   0.023  -0.031
 -0.011  -0.010  -0.006   0.031  -0.131  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.026  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.946   0.002   0.037  -0.315   0.022  -0.041   0.338  -0.024   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.037  -0.000   2.599   0.338  -0.268  -0.645  -0.362   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.051
  0.001  -0.315  -0.000   0.338   4.510   0.214  -0.362  -2.695  -0.229   0.009   0.068   0.005   0.060  -0.101   0.038   0.057
 -0.001   0.022   0.001  -0.268   0.214   2.663   0.284  -0.229  -0.711  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.645  -0.362   0.284   0.697   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.338   0.000  -0.362  -2.695  -0.229   0.387   2.895   0.244  -0.009  -0.071  -0.006  -0.066   0.110  -0.043  -0.062
  0.001  -0.024  -0.001   0.284  -0.229  -0.711  -0.300   0.244   0.764   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.071  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.101   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.038   0.073   0.050  -0.043  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.051   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.914
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.026  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.029   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.113  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.018  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.023  -0.025  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.003   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.014  -0.043  -0.008   0.016   0.034   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.006  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.137   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.137  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.048
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0082: real time      0.0082
    FORNL :  cpu time      0.2661: real time      0.2667
    STRESS:  cpu time      2.7779: real time      2.7854
    FORCOR:  cpu time      0.4978: real time      0.4990
    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  1003.37977  1003.37977  1003.37977
  Ewald     147.82499 -2872.71647 -2573.16999  -982.60888  1354.65573 -1263.06976
  Hartree 23201.17546 20558.00824 20595.30189 -1005.04770  1161.63107 -1387.36971
  E(xc)   -4576.39239 -4576.48061 -4575.72255    -0.41663     0.22993    -0.35710
  Local  -38754.93393-33094.00445-33401.85853  1989.34890 -2509.15936  2662.21514
  n-local   455.19007   445.14056   440.43130     9.16667    -3.84785     2.71223
  augment  3756.45838  3757.47139  3749.82834     1.43520    -1.92478    -2.50860
  Kinetic 14767.11021 14779.18965 14761.69850   -11.88655    -1.65351   -11.67639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18745    -0.01193    -0.11128    -0.00899    -0.06876    -0.05419
  in kB      -0.13165    -0.00838    -0.07815    -0.00631    -0.04829    -0.03806
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.33
      direct lattice vectors                 reciprocal lattice vectors
    13.655030700  0.160875674  0.162768583     0.072750412  0.041850351 -0.000871285
    -6.684788505 11.619262980 -0.058400674    -0.001005977  0.085484734 -0.000096876
     0.160667644  0.018077809 14.283735248    -0.000833132 -0.000127387  0.070019231

  length of vectors
    13.656948342 13.405113957 14.284650277     0.083933507  0.085490707  0.070024303


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.166E+03   0.980E+03 0.382E+03 0.176E+03   0.287E+00 -.616E+00 -.104E+02
   -.234E+02 0.296E+03 0.162E+03   0.185E+02 -.296E+03 -.160E+03   0.493E+01 -.895E+00 -.196E+01
   -.434E+02 -.293E+03 -.143E+03   0.439E+02 0.303E+03 0.145E+03   -.468E+00 -.104E+02 -.159E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.693E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.347E+01 0.868E+00 0.194E+01
   -.231E+02 -.348E+03 -.244E+03   0.217E+02 0.348E+03 0.245E+03   0.145E+01 0.161E+00 -.118E+01
   -.322E+03 -.116E+03 0.228E+03   0.325E+03 0.118E+03 -.230E+03   -.318E+01 -.182E+01 0.153E+01
   -.467E+00 0.330E+03 0.295E+03   -.962E+01 -.323E+03 -.286E+03   0.101E+02 -.709E+01 -.837E+01
   -.134E+02 0.318E+03 0.216E+03   0.139E+02 -.317E+03 -.216E+03   -.414E+00 -.810E+00 -.477E-01
   -.162E+03 -.202E+03 0.176E+03   0.163E+03 0.197E+03 -.179E+03   -.179E+01 0.491E+01 0.283E+01
   0.436E+02 0.316E+03 0.911E+02   -.347E+02 -.317E+03 -.919E+02   -.898E+01 0.175E+01 0.781E+00
   -.240E+03 -.549E+02 -.190E+03   0.247E+03 0.498E+02 0.191E+03   -.743E+01 0.508E+01 -.663E+00
   0.920E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.531E+01 0.340E+01 -.290E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.741E+02 -.292E+03   -.254E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.220E+01 -.464E+00 0.758E+01
   0.169E+02 0.249E+03 0.267E+03   -.120E+02 -.255E+03 -.270E+03   -.491E+01 0.523E+01 0.280E+01
   -.215E+03 0.150E+03 -.194E+03   0.214E+03 -.151E+03 0.199E+03   0.209E+00 0.160E+01 -.480E+01
   -.222E+03 0.724E+02 -.271E+03   0.222E+03 -.764E+02 0.264E+03   -.787E-01 0.400E+01 0.743E+01
   0.307E+03 -.127E+03 0.245E+03   -.306E+03 0.132E+03 -.233E+03   -.649E+00 -.508E+01 -.114E+02
   0.279E+03 -.682E+02 0.256E+03   -.269E+03 0.659E+02 -.261E+03   -.950E+01 0.237E+01 0.454E+01
   0.135E+02 -.347E+03 -.267E+03   -.249E+02 0.347E+03 0.270E+03   0.114E+02 0.784E+00 -.317E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.306E+00 -.708E+01 -.428E+01
   0.946E+01 -.272E+03 -.332E+03   -.690E+01 0.269E+03 0.320E+03   -.257E+01 0.293E+01 0.119E+02
   0.105E+03 0.702E+02 -.101E+03   -.106E+03 -.688E+02 0.106E+03   0.165E+01 -.155E+01 -.569E+01
   0.111E+03 0.741E+02 -.960E+02   -.108E+03 -.785E+02 0.934E+02   -.319E+01 0.457E+01 0.282E+01
   -.890E+02 -.564E+02 -.861E+02   0.926E+02 0.580E+02 0.821E+02   -.382E+01 -.168E+01 0.418E+01
   0.103E+03 -.113E+03 0.839E+02   -.106E+03 0.116E+03 -.802E+02   0.336E+01 -.292E+01 -.387E+01
   0.921E+02 -.563E+02 0.115E+03   -.928E+02 0.563E+02 -.121E+03   0.729E+00 -.581E-02 0.681E+01
   -.181E+02 0.131E+03 -.151E+03   0.195E+02 -.129E+03 0.152E+03   -.151E+01 -.226E+01 -.896E+00
   -.778E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.112E+01 0.543E+01
   -.879E+02 0.764E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.885E+00 0.888E+00 0.498E+00
   0.495E+02 0.156E+03 0.537E+02   -.486E+02 -.154E+03 -.492E+02   -.100E+01 -.195E+01 -.467E+01
   -.358E+02 -.123E+03 0.547E+02   0.326E+02 0.127E+03 -.531E+02   0.328E+01 -.406E+01 -.159E+01
   -.122E+03 -.597E+02 0.859E+02   0.123E+03 0.572E+02 -.856E+02   -.680E+00 0.263E+01 -.334E+00
   0.130E+03 -.326E+02 -.912E+02   -.124E+03 0.272E+02 0.893E+02   -.602E+01 0.557E+01 0.193E+01
   0.790E+02 -.100E+03 0.836E+02   -.768E+02 0.988E+02 -.897E+02   -.223E+01 0.145E+01 0.641E+01
   0.936E+02 0.896E+02 -.264E+02   -.917E+02 -.846E+02 0.284E+02   -.204E+01 -.520E+01 -.207E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.134E+01 0.436E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.722E+02   -.168E+02 0.161E+02 0.590E+01
   0.610E+02 -.115E+03 -.297E+03   -.406E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.204E+02
   -.318E+02 -.228E+03 0.319E+03   0.463E+02 0.233E+03 -.345E+03   -.146E+02 -.508E+01 0.265E+02
   0.180E+03 0.696E+02 -.705E+00   -.173E+03 -.406E+02 0.119E+02   -.707E+01 -.291E+02 -.112E+02
   0.630E+02 -.131E+03 -.296E+03   -.407E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.193E+02
   -.650E+02 -.138E+03 0.204E+03   0.887E+02 0.118E+03 -.216E+03   -.238E+02 0.193E+02 0.123E+02
   0.534E+02 -.223E+03 -.211E+03   -.254E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.737E+01
   0.229E+03 -.237E+03 0.226E+03   -.248E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.632E+01
   -.211E+03 0.377E+02 -.370E+03   0.217E+03 -.518E+02 0.399E+03   -.643E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.832E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.133E+03 0.377E+03   0.289E+02 -.731E+01 -.186E+02
   0.109E+02 0.951E+02 0.242E+03   -.350E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.396E+03   -.133E+03 -.148E+03 0.423E+03   0.223E+02 -.980E+01 -.268E+02
   -.851E+02 0.307E+02 0.145E+03   0.643E+02 -.360E+02 -.147E+03   0.209E+02 0.532E+01 0.267E+01
   0.765E+02 0.115E+03 -.307E+03   -.921E+02 -.999E+02 0.331E+03   0.157E+02 -.147E+02 -.241E+02
   0.613E+02 0.175E+03 0.470E+03   -.639E+02 -.183E+03 -.496E+03   0.256E+01 0.851E+01 0.256E+02
   -.156E+03 -.770E+02 -.222E+03   0.154E+03 0.748E+02 0.242E+03   0.192E+01 0.222E+01 -.207E+02
   -.551E+02 -.179E+03 -.126E+03   0.509E+02 0.181E+03 0.136E+03   0.424E+01 -.228E+01 -.100E+02
   0.305E+03 0.996E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.466E+01
   -.280E+02 0.481E+03 -.464E+02   0.415E+02 -.509E+03 0.593E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.415E+01
   0.337E+03 0.341E+02 0.107E+03   -.359E+03 -.599E+02 -.104E+03   0.226E+02 0.258E+02 -.292E+01
   0.451E+02 0.419E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.331E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.977E+01 -.307E+02
   -.133E+03 0.381E+03 0.280E+02   0.161E+03 -.400E+03 -.196E+02   -.277E+02 0.189E+02 -.844E+01
   0.883E+02 -.392E+03 0.172E+02   -.113E+03 0.407E+03 -.362E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.738E+02 -.351E+02   0.382E+03 -.599E+02 0.240E+02   -.244E+02 -.139E+02 0.111E+02
   0.226E+03 -.312E+03 -.647E+02   -.263E+03 0.323E+03 0.640E+02   0.369E+02 -.117E+02 0.639E+00
   0.927E+02 -.373E+03 0.269E+02   -.119E+03 0.387E+03 -.443E+02   0.264E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.170E+02 -.150E+02
   -.300E+03 -.713E+02 -.891E+02   0.324E+03 0.937E+02 0.822E+02   -.234E+02 -.224E+02 0.695E+01
   0.355E+03 0.300E+03 -.127E+02   -.365E+03 -.325E+03 -.164E+01   0.101E+02 0.251E+02 0.145E+02
   0.428E+02 0.243E+03 0.806E+02   -.402E+02 -.251E+03 -.869E+02   -.260E+01 0.806E+01 0.639E+01
   0.453E+02 0.170E+03 0.173E+03   -.656E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.420E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.100E+02 -.835E+01 -.720E+01
   -.678E+02 -.344E+03 -.396E+03   0.708E+02 0.359E+03 0.415E+03   -.303E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.165E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.222E+03 0.344E+03   0.954E+02 -.232E+03 -.374E+03   0.114E+02 0.970E+01 0.296E+02
   0.551E+02 -.304E+03 0.186E+03   -.372E+02 0.295E+03 -.187E+03   -.179E+02 0.896E+01 0.963E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.128E+02 0.373E+01 -.290E+02
   0.442E+02 0.399E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.313E+01 0.186E+02 0.144E+02
   0.188E+03 0.836E+02 -.243E+03   -.206E+03 -.926E+02 0.273E+03   0.190E+02 0.904E+01 -.306E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.119E+03 -.370E+03   -.164E+02 0.190E+02 0.255E+02
   -.366E+03 -.850E+02 0.437E+03   0.385E+03 0.847E+02 -.460E+03   -.187E+02 0.261E+00 0.236E+02
   -.518E+02 -.152E+03 -.365E+03   0.748E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.297E+02
   0.867E+02 0.263E+03 0.466E+03   -.930E+02 -.275E+03 -.490E+03   0.633E+01 0.116E+02 0.243E+02
   0.204E+03 -.690E+02 0.278E+03   -.196E+03 0.927E+02 -.293E+03   -.807E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.109E+03   0.212E+01 0.183E+02 0.182E+02
   0.251E+03 -.492E+02 0.354E+03   -.252E+03 0.764E+02 -.374E+03   0.776E+00 -.272E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.764E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.381E+02 -.334E+03   0.135E+03 0.188E+02 0.358E+03   0.105E+02 0.193E+02 -.242E+02
   -.226E+03 0.826E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.628E+00 0.273E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.389E+03 -.161E+03   0.210E+02 -.173E+02 0.897E+01
   0.163E+03 -.490E+03 0.483E+02   -.168E+03 0.514E+03 -.518E+02   0.469E+01 -.245E+02 0.354E+01
   0.661E+02 0.197E+03 -.202E+03   -.625E+02 -.199E+03 0.197E+03   -.361E+01 0.176E+01 0.498E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.207E+03   -.311E+02 -.224E+02 0.548E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.760E+01 -.388E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.619E+02   0.164E+02 0.174E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.346E+02 0.308E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.442E+02 -.412E+02   0.383E+03 0.586E+02 0.149E+02   -.205E+02 -.144E+02 0.264E+02
   0.505E+02 -.104E+03 -.277E+02   -.513E+02 0.101E+03 -.122E+01   0.850E+00 0.267E+01 0.290E+02
   0.347E+03 0.574E+02 0.755E+01   -.364E+03 -.703E+02 0.202E+02   0.175E+02 0.130E+02 -.278E+02
   -.762E+02 0.356E+03 0.169E+02   0.795E+02 -.376E+03 0.937E+01   -.324E+01 0.206E+02 -.263E+02
   0.213E+03 0.276E+02 0.210E+03   -.216E+03 -.261E+02 -.206E+03   0.326E+01 -.151E+01 -.324E+01
   0.329E+03 0.237E+02 0.277E+02   -.360E+03 -.328E+02 -.322E+02   0.316E+02 0.915E+01 0.454E+01
   -.272E+03 0.295E+03 -.858E+02   0.284E+03 -.306E+03 0.942E+02   -.122E+02 0.113E+02 -.842E+01
   -.149E+03 0.481E+03 -.378E+02   0.155E+03 -.507E+03 0.435E+02   -.611E+01 0.266E+02 -.566E+01
   -.107E+03 -.257E+03 0.183E+02   0.119E+03 0.259E+03 0.730E+01   -.120E+02 -.162E+01 -.258E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.887E+02   -.212E+02 -.131E+02 -.203E+02
   -.970E+01 -.453E+02 -.105E+03   0.210E+01 0.363E+02 0.108E+03   0.764E+01 0.903E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.121E+01 0.332E+02   0.617E-12 0.120E-11 -.469E-12   -.986E+01 0.147E+01 -.332E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15885      8.30518      8.62168         0.007672     -0.003007      0.023459
     -1.41570      5.16298      7.84409        -0.006060     -0.003792     -0.004323
     12.11665      2.85579      1.57667         0.009711     -0.000466     -0.014653
      2.56435      7.76212      6.29325         0.010741     -0.005326     -0.003554
      3.89407      3.91839      6.24994         0.006584      0.000522      0.001951
     -1.23639     10.41498     10.97320         0.014170     -0.009655      0.026544
      8.48210      6.60319      3.28523        -0.009928     -0.003755      0.015712
      8.38663      1.46310      3.33729         0.003081     -0.005598      0.003870
      8.53957      9.02093     13.03836        -0.006551      0.023236      0.001638
     -3.71558     11.50416     12.77705         0.012112     -0.001162     -0.005215
      5.50294      8.70976     13.12163        -0.008666     -0.001596     -0.005474
     -5.19463      9.07292      1.76953         0.004861      0.016129     -0.012218
      1.67371      2.82147      1.54278         0.001110      0.006359     -0.011047
     -1.29448      2.65010     12.73756         0.001420      0.002599     -0.003408
      9.94358      4.10224      3.51602         0.004145     -0.001325     -0.011247
      5.40864      1.40787      3.00684        -0.009100      0.000270     -0.001224
      1.78712      5.17120     10.89304        -0.016074      0.004310      0.011662
      8.49390      1.23511      6.29989         0.000060     -0.006108      0.005594
     -1.33613     10.44576      7.95834        -0.002954     -0.009265     -0.010428
      5.52710      6.66472      3.19342         0.002517      0.000649     -0.001187
      1.79359     10.39767     11.22404        -0.017015      0.014174     -0.000299
     -2.72091      7.78910     10.94066        -0.004357     -0.003786     -0.000266
      8.40272      6.47300      6.51549        -0.009161     -0.002058     -0.010694
     -1.28271      5.12491     11.00447         0.008805     -0.005265      0.001651
      5.40560      1.35947      6.24989         0.003568     -0.014039     -0.013710
      5.40959      6.46058      6.42426         0.001455     -0.016898     -0.004430
     -2.97757      7.71859      7.81583        -0.017363      0.002253     -0.000779
      3.84752      4.12427      3.07219        -0.011264      0.002402     -0.003217
      3.40829      7.84598     11.40791        -0.012753      0.006016      0.012048
     10.02958      3.98176      6.61774         0.004498      0.012452      0.003292
      3.03819      0.11533      1.74537         0.008511      0.001881     -0.005009
      1.56237      5.11900      7.73349        -0.010035      0.000298     -0.007455
      1.75821     10.28962      7.98769        -0.004412     -0.017312      0.029572
      1.95849      2.74902     12.75338        -0.000239      0.001855      0.004187
      5.32637      9.28478      1.92759        -0.003787     -0.001582     -0.008579
      4.22060     11.58197     12.74445        -0.007174      0.001454     -0.003692
     10.71094      0.27143      1.52177         0.016416      0.000528     -0.016392
     11.97387      1.09901      1.50036        -0.005445     -0.000609      0.001047
     -1.34912      8.79868     10.74282        -0.010131      0.007320     -0.006204
      0.14860      5.46059     11.40381         0.025312     -0.004435     -0.012084
     -1.95382      6.58986      7.30799        -0.005851     -0.000993     -0.003423
      2.03181      6.55832      7.51987         0.006393      0.005024     -0.009609
      6.82009      1.70292      6.70179         0.021013      0.004285     -0.005950
      5.05889     10.34655     12.59837         0.002958     -0.013139      0.002437
      6.72788      9.78969      2.08613         0.031380      0.002456      0.003607
     -5.12793     10.48615     12.69823        -0.011295     -0.020976     -0.000741
      8.59866      3.01114      3.62170         0.012134     -0.002177      0.000935
      4.84098      5.07675      6.91351        -0.007065     -0.001625      0.004775
      4.75663      3.01197      2.60128         0.003594     -0.006159      0.003271
      2.27375      8.79857     11.77430         0.015351     -0.029858     -0.002057
      0.33813      9.94661      7.58196        -0.008578     -0.003157      0.005589
      9.03165      4.97250      7.22199         0.015372     -0.023526     -0.002310
      0.43589      2.60524     12.69204        -0.003046     -0.000151     -0.002861
      2.25691      1.34467      2.22596         0.015948     -0.010711      0.000890
      7.04717      6.43060      2.52016         0.002033      0.005088      0.005641
     11.24771      3.24559      2.82001        -0.008034      0.009368      0.009241
     -2.37377     10.90935     11.96137        -0.010447      0.001046     -0.002174
     -1.70912      3.73073     11.41298        -0.002067      0.010559     -0.015164
     11.34047      4.07636      7.51824        -0.021184      0.002605     -0.004519
      4.35857      7.53014      6.88141        -0.008988      0.017118      0.009860
     -1.77877     11.68247      6.77572         0.004464     -0.003832      0.010117
      4.27481      7.54586     12.62399        -0.007630      0.007662     -0.008649
      4.88797      8.30170      2.99692         0.003198     -0.001981      0.005155
      4.43731      0.15286      2.36062         0.010121      0.006079     -0.003513
     -4.22540      7.59209      6.95840         0.005319     -0.000186      0.009351
      2.41851      3.90687     11.84972         0.001357      0.008852     -0.015030
      2.41486      4.00291      2.62354         0.007513     -0.006278     -0.004155
      2.95473     11.54117     11.92650         0.017316      0.010048      0.014646
      8.91267      8.13769      3.14645         0.012461      0.002694      0.011026
      2.27703     11.53729      7.31110         0.004059      0.037590     -0.024043
      2.37714      4.14547      6.83532        -0.008477     -0.004375      0.005916
     -4.03616      8.21711     11.89424         0.005783     -0.007555     -0.009267
      9.55410      0.88703      2.23536        -0.023685      0.015088      0.023761
     -0.00088      2.95097      1.62677        -0.003006     -0.002303     -0.006679
      0.20876     10.79781     11.58301        -0.011120     -0.004649     -0.015404
     -2.24347      6.16455     11.47911        -0.013326      0.009127     -0.003440
      0.10480      4.96123      7.22441        -0.009326      0.003988      0.009266
      2.64630      9.05708      7.47839         0.002409     -0.001032      0.006953
      4.44430      2.50845      6.79969        -0.008837      0.006422      0.006605
      7.09140      8.39298     12.69621         0.003704     -0.003828     -0.006781
      4.32395     10.53425      2.17790         0.006802     -0.003191     -0.000936
      2.59795      1.49059     12.21902        -0.003499      0.005939     -0.005718
      9.58595      5.57867      2.74852         0.014678     -0.012729     -0.000153
      6.71237      6.71326      7.13489        -0.007380     -0.000732      0.006512
      7.02847      1.15281      2.57819         0.020457      0.001464      0.007381
     -2.30401      9.04075      7.54643         0.013603      0.025584      0.001789
      2.81274      6.55544     10.83351        -0.006405     -0.006267     -0.001885
      4.35466      5.48798      2.68138        -0.001273     -0.007832      0.005423
     11.69100      1.21727     12.54675        -0.002405      0.006971     -0.001902
     -4.35769     10.51627      2.20854        -0.009946     -0.011898      0.001653
      9.54256      2.55656      6.77562        -0.008435     -0.017013      0.000251
     11.74034      3.30286     14.41504        -0.004569     -0.000899      0.001835
     -1.40654     11.10430      9.50486        -0.007605      0.014818     -0.026176
     -1.27199      5.11911      9.42718        -0.003332      0.000828      0.007625
      4.34543      8.50786     10.37577        -0.004536      0.001158     -0.020106
      5.24679      1.39740      4.75839        -0.002764      0.002076      0.006814
      4.99051      8.76032      0.55929         0.008284      0.000628      0.012245
      3.16898      0.13495      0.23882         0.000080     -0.000322      0.001944
     10.46605      4.35337      5.22967        -0.000583     -0.005830      0.000260
      5.41469      6.45574      4.94020        -0.002894      0.000968      0.003073
     -3.28065      7.43020      9.26097        -0.006382     -0.006139      0.019285
      1.68474      4.69571      9.16737        -0.000642     -0.007420      0.002158
      3.82383      4.05314      4.66705         0.000037     -0.001464      0.005320
      3.69805     11.59610     14.29183         0.003249      0.011025      0.030844
     -4.92326      8.59363      0.14983        -0.002419      0.004301      0.012947
      8.60640      0.63570      4.70080         0.004024     -0.004055      0.010612
      2.04055     10.34525      9.46517        -0.005050      0.000503     -0.045710
      2.39799      3.07389     14.18317        -0.001294     -0.003505     -0.003847
      8.21981      6.28342      4.86467         0.004000      0.008758     -0.000252
 -----------------------------------------------------------------------------------
    total drift:                                0.331846      0.262760      0.028017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64452479 eV

  energy  without entropy=    -1001.61742477  energy(sigma->0) =    -1001.63097478
 
 d Force = 0.4046731E-03[ 0.288E-03, 0.521E-03]  d Energy = 0.2702310E-03 0.134E-03
 d Force =-0.7256281E+00[-0.728E+00,-0.723E+00]  d Ewald  =-0.5781079E+00-0.148E+00


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


    POTLOK:  cpu time      2.5533: real time      2.5601


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


 stress matrix after NEB project (eV)
     -0.18745     -0.01122     -0.05419
     -0.00899     -0.01193     -0.06981
     -0.05561     -0.06876     -0.11128
  FORCES: max atom, RMS     0.045991    0.017460
  FORCE total and by dimension    0.182285    0.045710
  Stress total and by dimension    0.251992    0.187450


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0022

 real space projection operators:
  total allocation   :      44965.27 KBytes
  max/ min on nodes  :       1717.83        999.07

    ORTHCH:  cpu time      0.1660: real time      0.1664
    POTLOK:  cpu time      2.5292: real time      2.5358
    EDDIAG:  cpu time      0.5237: real time      0.5253
     LOOP+:  cpu time    280.0437: real time    280.8420


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.8958: real time      2.9037
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9036: real time      2.9115

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.1407160E-03  (-0.1235164E-02)
 number of electron     771.0000061 magnetization      -0.2230375
 augmentation part      164.0118144 magnetization      -0.3004000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64355.09215228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88563303
  PAW double counting   =     84591.11866378   -92026.94131137
  entropy T*S    EENTRO =        -0.02698216
  eigenvalues    EBANDS =    -21700.69609130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64438411 eV

  energy without entropy =    -1001.61740195  energy(sigma->0) =    -1001.63089303


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




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


    TRIAL :  cpu time      3.1558: real time      3.1645
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1574: real time      3.1664

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.7417239E-04  (-0.7417211E-04)
 number of electron     771.0000061 magnetization      -0.2230375
 augmentation part      164.0118144 magnetization      -0.3004000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64355.09215228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88563303
  PAW double counting   =     84591.11866378   -92026.94131137
  entropy T*S    EENTRO =        -0.02698216
  eigenvalues    EBANDS =    -21700.69616547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64445828 eV

  energy without entropy =    -1001.61747612  energy(sigma->0) =    -1001.63096720


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




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


    TRIAL :  cpu time      3.4201: real time      3.4292
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4219: real time      3.4310

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.4801419E-05  (-0.4801162E-05)
 number of electron     771.0000061 magnetization      -0.2230375
 augmentation part      164.0118144 magnetization      -0.3004000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64355.09215228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88563303
  PAW double counting   =     84591.11866378   -92026.94131137
  entropy T*S    EENTRO =        -0.02698216
  eigenvalues    EBANDS =    -21700.69617027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64446308 eV

  energy without entropy =    -1001.61748092  energy(sigma->0) =    -1001.63097200


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1739: real time      3.1827
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1753: real time      3.1846

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.3433961E-06  (-0.3439288E-06)
 number of electron     771.0000061 magnetization      -0.2230375
 augmentation part      164.0118144 magnetization      -0.3004000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64355.09215228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88563303
  PAW double counting   =     84591.11866378   -92026.94131137
  entropy T*S    EENTRO =        -0.02698216
  eigenvalues    EBANDS =    -21700.69617061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64446343 eV

  energy without entropy =    -1001.61748126  energy(sigma->0) =    -1001.63097234


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2216: real time      2.2275
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      2.3704: real time      2.3767

 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.4289905E-07  (-0.4293134E-07)
 number of electron     771.0000061 magnetization      -0.2345017
 augmentation part      164.0055008 magnetization      -0.3045420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64355.09215228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88563303
  PAW double counting   =     84591.11866378   -92026.94131137
  entropy T*S    EENTRO =        -0.02698216
  eigenvalues    EBANDS =    -21700.69617065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64446347 eV

  energy without entropy =    -1001.61748130  energy(sigma->0) =    -1001.63097239


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4654
    SETDIJ:  cpu time      1.9855: real time      1.9907
    TRIAL :  cpu time      1.9964: real time      2.0022
    CORREC:  cpu time      3.3447: real time      3.3538
    CHARGE:  cpu time      0.1483: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.9397: real time      7.9619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2934459E-03  (-0.2610328E-03)
 number of electron     771.0000061 magnetization      -0.2276472
 augmentation part      164.0088357 magnetization      -0.3022000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64353.65602240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84619541
  PAW double counting   =     84590.44495026   -92026.00011881
  entropy T*S    EENTRO =        -0.02705336
  eigenvalues    EBANDS =    -21702.36004852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64417002 eV

  energy without entropy =    -1001.61711666  energy(sigma->0) =    -1001.63064334


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      2.0772: real time      2.0828
    TRIAL :  cpu time      1.8613: real time      1.8665
    CORREC:  cpu time      3.4424: real time      3.4518
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.9862: real time      8.0082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2638915E-03  (-0.5551228E-04)
 number of electron     771.0000061 magnetization      -0.2237315
 augmentation part      164.0081026 magnetization      -0.3007786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64354.63957272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87216784
  PAW double counting   =     84591.75195018   -92027.60578566
  entropy T*S    EENTRO =        -0.02709306
  eigenvalues    EBANDS =    -21701.10399637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64443391 eV

  energy without entropy =    -1001.61734086  energy(sigma->0) =    -1001.63088739


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      2.0672: real time      2.0728
    TRIAL :  cpu time      1.9251: real time      1.9303
    CORREC:  cpu time      3.4736: real time      3.4831
    CHARGE:  cpu time      0.1592: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      8.0866: real time      8.1088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5518777E-04  (-0.1326784E-05)
 number of electron     771.0000061 magnetization      -0.2235735
 augmentation part      164.0079255 magnetization      -0.3006994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64354.73233051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86896871
  PAW double counting   =     84592.01858096   -92027.77198028
  entropy T*S    EENTRO =        -0.02709464
  eigenvalues    EBANDS =    -21701.10849111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64448910 eV

  energy without entropy =    -1001.61739446  energy(sigma->0) =    -1001.63094178


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5058: real time      0.5072
    SETDIJ:  cpu time      2.0727: real time      2.0781
    TRIAL :  cpu time      1.8527: real time      1.8580
    CORREC:  cpu time      3.4711: real time      3.4814
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      8.0615: real time      8.0847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8286152E-06  (-0.1884090E-06)
 number of electron     771.0000061 magnetization      -0.2234759
 augmentation part      164.0079084 magnetization      -0.3006537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64354.71036598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86801800
  PAW double counting   =     84591.98635537   -92027.71827210
  entropy T*S    EENTRO =        -0.02709562
  eigenvalues    EBANDS =    -21701.15098676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64448993 eV

  energy without entropy =    -1001.61739431  energy(sigma->0) =    -1001.63094212


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




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


    POTLOK:  cpu time      0.4998: real time      0.5013
    SETDIJ:  cpu time      2.0687: real time      2.0741
    TRIAL :  cpu time      1.8472: real time      1.8524
    CORREC:  cpu time      3.4189: real time      3.4281
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.9953: real time      8.0169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1458538E-06  (-0.7030519E-07)
 number of electron     771.0000061 magnetization      -0.2234173
 augmentation part      164.0079227 magnetization      -0.3006276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64354.71347477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86808123
  PAW double counting   =     84591.98214099   -92027.71012574
  entropy T*S    EENTRO =        -0.02709621
  eigenvalues    EBANDS =    -21701.15187206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64448979 eV

  energy without entropy =    -1001.61739357  energy(sigma->0) =    -1001.63094168


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4959: real time      0.4973
    SETDIJ:  cpu time      2.0625: real time      2.0678
    TRIAL :  cpu time      1.8869: real time      1.8922
    CORREC:  cpu time      3.4364: real time      3.4455
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      8.0368: real time      8.0588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1104199E-06  (-0.4760068E-07)
 number of electron     771.0000061 magnetization      -0.2233759
 augmentation part      164.0079331 magnetization      -0.3006090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64354.71983539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86829607
  PAW double counting   =     84591.98352588   -92027.71159125
  entropy T*S    EENTRO =        -0.02709663
  eigenvalues    EBANDS =    -21701.14564496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64448968 eV

  energy without entropy =    -1001.61739305  energy(sigma->0) =    -1001.63094136


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5050: real time      0.5065
    SETDIJ:  cpu time      2.0578: real time      2.0632
    TRIAL :  cpu time      1.8629: real time      1.8682
    CORREC:  cpu time      3.4702: real time      3.4794
    EDDIAG:  cpu time      0.5011: real time      0.5026
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      8.5447: real time      8.5683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9327778E-07  (-0.3531630E-07)
 number of electron     771.0000061 magnetization      -0.2233446
 augmentation part      164.0079415 magnetization      -0.3005949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.39825502
  Ewald energy   TEWEN  =     -5297.56724044
  -Hartree energ DENC   =    -64354.72448591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86846201
  PAW double counting   =     84591.98368383   -92027.71171720
  entropy T*S    EENTRO =        -0.02709694
  eigenvalues    EBANDS =    -21701.14119186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.64448958 eV

  energy without entropy =    -1001.61739264  energy(sigma->0) =    -1001.63094111


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


  average scaling for gradient   0.6678


 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 -89.9137       2 -54.7180       3 -51.9019       4 -53.6903       5 -55.0460
       6 -50.7893       7 -50.7702       8 -52.0904       9 -50.8818      10-104.0448
      11-105.1751      12-104.1922      13-104.8960      14-105.4660      15-104.0410
      16-105.1908      17-106.1698      18-105.7979      19-105.4466      20-105.4159
      21-105.2743      22-104.4870      23-105.6441      24 -85.3130      25 -85.5148
      26 -86.2304      27 -85.3373      28 -85.3729      29 -84.7746      30 -85.2873
      31 -83.9314      32 -86.7302      33 -85.5488      34 -84.4078      35 -85.3650
      36 -85.5389      37 -86.3389      38-126.0809      39-123.0252      40-125.5225
      41-126.5611      42-126.8333      43-125.5913      44-125.3877      45-125.1415
      46-123.3106      47-123.4923      48-127.1897      49-125.3620      50-124.9841
      51-125.6221      52-125.3859      53-124.8249      54-124.3832      55-123.2654
      56-123.4506      57-122.7895      58-125.3640      59-126.4874      60-127.1298
      61-125.4502      62-124.9378      63-125.4273      64-124.3685      65-125.4186
      66-124.9420      67-125.1854      68-125.4409      69-122.7553      70-125.5570
      71-127.4251      72-123.0366      73-126.3121      74-123.6867      75-123.0571
      76-125.0180      77-127.2789      78-126.8375      79-126.7485      80-123.1473
      81-127.1104      82-124.3271      83-122.6958      84-126.1403      85-123.6709
      86-125.4605      87-125.4929      88-125.3746      89-125.5677      90-124.1585
      91-125.5341      92-123.7235      93-123.1532      94-126.6816      95-125.2363
      96-125.4807      97-125.3800      98-124.2454      99-124.9905     100-126.0632
     101-125.1266     102-126.4127     103-126.8320     104-127.0870     105-123.2475
     106-123.9235     107-125.5635     108-124.6549     109-123.3922
 
 
 
 E-fermi :  -1.3486     XC(G=0):  -6.7119     alpha+bet : -6.1645

 Fermi energy:        -1.3486051076

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9988      1.00000
      2    -140.6668      1.00000
      3    -139.6457      1.00000
      4    -138.0256      1.00000
      5    -137.8286      1.00000
      6    -136.8137      1.00000
      7    -136.7233      1.00000
      8    -136.6949      1.00000
      9    -116.9348      1.00000
     10    -106.9930      1.00000
     11    -106.6220      1.00000
     12    -106.4679      1.00000
     13    -106.2892      1.00000
     14    -106.2715      1.00000
     15    -106.2381      1.00000
     16    -106.0975      1.00000
     17    -106.0134      1.00000
     18    -105.9965      1.00000
     19    -105.7183      1.00000
     20    -105.3103      1.00000
     21    -105.0173      1.00000
     22    -104.8685      1.00000
     23    -104.8644      1.00000
     24     -95.2376      1.00000
     25     -95.2250      1.00000
     26     -95.1971      1.00000
     27     -94.9101      1.00000
     28     -94.8832      1.00000
     29     -94.8694      1.00000
     30     -93.9080      1.00000
     31     -93.8793      1.00000
     32     -93.7696      1.00000
     33     -92.3157      1.00000
     34     -92.2066      1.00000
     35     -92.1904      1.00000
     36     -92.1264      1.00000
     37     -92.0081      1.00000
     38     -91.9904      1.00000
     39     -91.0428      1.00000
     40     -91.0219      1.00000
     41     -91.0160      1.00000
     42     -90.9456      1.00000
     43     -90.9344      1.00000
     44     -90.9335      1.00000
     45     -90.9298      1.00000
     46     -90.9130      1.00000
     47     -90.8817      1.00000
     48     -72.8764      1.00000
     49     -72.8308      1.00000
     50     -72.7673      1.00000
     51     -66.7592      1.00000
     52     -66.7164      1.00000
     53     -66.6916      1.00000
     54     -66.3730      1.00000
     55     -66.3644      1.00000
     56     -66.3150      1.00000
     57     -66.2234      1.00000
     58     -66.2116      1.00000
     59     -66.1522      1.00000
     60     -66.0416      1.00000
     61     -66.0324      1.00000
     62     -66.0291      1.00000
     63     -66.0199      1.00000
     64     -66.0140      1.00000
     65     -65.9812      1.00000
     66     -65.9645      1.00000
     67     -65.9539      1.00000
     68     -65.9126      1.00000
     69     -65.8598      1.00000
     70     -65.8446      1.00000
     71     -65.7858      1.00000
     72     -65.7723      1.00000
     73     -65.7669      1.00000
     74     -65.7397      1.00000
     75     -65.7393      1.00000
     76     -65.7007      1.00000
     77     -65.6669      1.00000
     78     -65.4699      1.00000
     79     -65.4503      1.00000
     80     -65.4202      1.00000
     81     -65.0843      1.00000
     82     -65.0475      1.00000
     83     -64.9831      1.00000
     84     -64.7875      1.00000
     85     -64.7490      1.00000
     86     -64.6970      1.00000
     87     -64.6327      1.00000
     88     -64.6298      1.00000
     89     -64.5970      1.00000
     90     -64.5909      1.00000
     91     -64.5622      1.00000
     92     -64.5521      1.00000
     93     -26.0883      1.00000
     94     -25.9449      1.00000
     95     -25.6855      1.00000
     96     -25.0381      1.00000
     97     -24.9761      1.00000
     98     -24.8952      1.00000
     99     -24.8737      1.00000
    100     -24.7225      1.00000
    101     -24.6813      1.00000
    102     -24.5747      1.00000
    103     -24.2615      1.00000
    104     -24.1698      1.00000
    105     -24.1254      1.00000
    106     -23.8719      1.00000
    107     -23.6950      1.00000
    108     -23.5460      1.00000
    109     -23.4026      1.00000
    110     -23.3714      1.00000
    111     -23.1413      1.00000
    112     -23.1364      1.00000
    113     -23.1110      1.00000
    114     -23.0480      1.00000
    115     -23.0343      1.00000
    116     -23.0098      1.00000
    117     -22.8622      1.00000
    118     -22.8432      1.00000
    119     -22.7599      1.00000
    120     -22.6983      1.00000
    121     -22.6499      1.00000
    122     -22.3128      1.00000
    123     -22.2618      1.00000
    124     -22.2122      1.00000
    125     -22.1972      1.00000
    126     -22.1421      1.00000
    127     -22.1153      1.00000
    128     -22.0861      1.00000
    129     -22.0589      1.00000
    130     -22.0334      1.00000
    131     -21.9785      1.00000
    132     -21.9737      1.00000
    133     -21.9587      1.00000
    134     -21.9427      1.00000
    135     -21.9057      1.00000
    136     -21.8829      1.00000
    137     -21.8012      1.00000
    138     -21.7753      1.00000
    139     -21.5859      1.00000
    140     -21.4460      1.00000
    141     -21.4094      1.00000
    142     -21.2526      1.00000
    143     -21.1483      1.00000
    144     -20.9910      1.00000
    145     -20.9177      1.00000
    146     -20.8779      1.00000
    147     -20.8477      1.00000
    148     -20.7125      1.00000
    149     -20.5360      1.00000
    150     -20.4965      1.00000
    151     -20.3669      1.00000
    152     -20.0183      1.00000
    153     -19.9214      1.00000
    154     -19.8686      1.00000
    155     -19.6378      1.00000
    156     -19.4579      1.00000
    157     -19.3764      1.00000
    158     -19.3260      1.00000
    159     -19.2708      1.00000
    160     -19.2465      1.00000
    161     -19.1183      1.00000
    162     -19.1008      1.00000
    163     -18.9747      1.00000
    164     -18.9606      1.00000
    165     -14.5838      1.00000
    166     -14.3600      1.00000
    167     -13.6798      1.00000
    168     -13.3022      1.00000
    169     -13.0100      1.00000
    170     -12.7966      1.00000
    171     -12.4956      1.00000
    172     -12.3936      1.00000
    173     -12.2601      1.00000
    174     -12.0907      1.00000
    175     -11.6249      1.00000
    176     -11.4906      1.00000
    177     -11.4041      1.00000
    178     -11.1523      1.00000
    179     -11.0204      1.00000
    180     -10.8909      1.00000
    181     -10.8057      1.00000
    182     -10.6673      1.00000
    183     -10.5948      1.00000
    184     -10.4953      1.00000
    185     -10.3980      1.00000
    186     -10.2032      1.00000
    187     -10.1389      1.00000
    188     -10.0727      1.00000
    189     -10.0142      1.00000
    190      -9.9983      1.00000
    191      -9.8552      1.00000
    192      -9.7257      1.00000
    193      -9.5166      1.00000
    194      -9.4935      1.00000
    195      -9.4220      1.00000
    196      -9.3544      1.00000
    197      -9.3343      1.00000
    198      -9.2032      1.00000
    199      -9.1095      1.00000
    200      -9.0551      1.00000
    201      -9.0093      1.00000
    202      -8.9860      1.00000
    203      -8.9084      1.00000
    204      -8.8686      1.00000
    205      -8.8092      1.00000
    206      -8.7360      1.00000
    207      -8.6604      1.00000
    208      -8.6487      1.00000
    209      -8.5980      1.00000
    210      -8.5736      1.00000
    211      -8.4700      1.00000
    212      -8.4513      1.00000
    213      -8.3956      1.00000
    214      -8.2860      1.00000
    215      -8.1413      1.00000
    216      -8.0853      1.00000
    217      -8.0543      1.00000
    218      -8.0235      1.00000
    219      -7.9690      1.00000
    220      -7.9349      1.00000
    221      -7.8653      1.00000
    222      -7.8081      1.00000
    223      -7.7554      1.00000
    224      -7.6746      1.00000
    225      -7.6698      1.00000
    226      -7.6563      1.00000
    227      -7.5628      1.00000
    228      -7.4975      1.00000
    229      -7.4028      1.00000
    230      -7.3847      1.00000
    231      -7.3701      1.00000
    232      -7.2658      1.00000
    233      -7.2165      1.00000
    234      -7.1832      1.00000
    235      -7.0907      1.00000
    236      -6.9633      1.00000
    237      -6.9346      1.00000
    238      -6.8590      1.00000
    239      -6.7846      1.00000
    240      -6.7190      1.00000
    241      -6.6684      1.00000
    242      -6.5659      1.00000
    243      -6.5487      1.00000
    244      -6.5090      1.00000
    245      -6.4836      1.00000
    246      -6.4323      1.00000
    247      -6.3823      1.00000
    248      -6.2979      1.00000
    249      -6.2708      1.00000
    250      -6.2474      1.00000
    251      -6.2156      1.00000
    252      -6.1926      1.00000
    253      -6.1652      1.00000
    254      -6.1466      1.00000
    255      -6.1181      1.00000
    256      -6.1004      1.00000
    257      -6.0754      1.00000
    258      -6.0432      1.00000
    259      -6.0322      1.00000
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    263      -5.8701      1.00000
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    386      -1.3399      0.38833
    387       2.8827      0.00000
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    390       3.9437      0.00000
    391       4.3136      0.00000
    392       4.3835      0.00000
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    411       6.0093      0.00000
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    414       6.1592      0.00000
    415       6.1691      0.00000
    416       6.1935      0.00000
    417       6.2031      0.00000
    418       6.2675      0.00000
    419       6.3431      0.00000
    420       6.3875      0.00000
    421       6.4776      0.00000
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    447       7.4752      0.00000
    448       7.5091      0.00000
    449       7.5263      0.00000
    450       7.5592      0.00000
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    452       7.5823      0.00000
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    478       8.3752      0.00000
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    480       8.4363      0.00000
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    519       9.7446      0.00000
    520       9.7479      0.00000
 Fermi energy:        -1.3486051076

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9988      1.00000
      2    -140.6668      1.00000
      3    -139.6468      1.00000
      4    -138.0256      1.00000
      5    -137.8286      1.00000
      6    -136.8157      1.00000
      7    -136.7234      1.00000
      8    -136.6950      1.00000
      9    -117.6730      1.00000
     10    -106.9930      1.00000
     11    -106.6220      1.00000
     12    -106.4679      1.00000
     13    -106.2892      1.00000
     14    -106.2715      1.00000
     15    -106.2381      1.00000
     16    -106.0975      1.00000
     17    -106.0134      1.00000
     18    -105.9965      1.00000
     19    -105.7183      1.00000
     20    -105.3104      1.00000
     21    -105.0175      1.00000
     22    -104.8689      1.00000
     23    -104.8644      1.00000
     24     -95.2376      1.00000
     25     -95.2250      1.00000
     26     -95.1971      1.00000
     27     -94.9101      1.00000
     28     -94.8832      1.00000
     29     -94.8694      1.00000
     30     -93.9092      1.00000
     31     -93.8804      1.00000
     32     -93.7721      1.00000
     33     -92.3157      1.00000
     34     -92.2066      1.00000
     35     -92.1904      1.00000
     36     -92.1264      1.00000
     37     -92.0081      1.00000
     38     -91.9904      1.00000
     39     -91.0456      1.00000
     40     -91.0247      1.00000
     41     -91.0191      1.00000
     42     -90.9457      1.00000
     43     -90.9345      1.00000
     44     -90.9337      1.00000
     45     -90.9300      1.00000
     46     -90.9132      1.00000
     47     -90.8818      1.00000
     48     -73.9509      1.00000
     49     -73.6540      1.00000
     50     -73.0183      1.00000
     51     -66.7592      1.00000
     52     -66.7164      1.00000
     53     -66.6916      1.00000
     54     -66.3730      1.00000
     55     -66.3644      1.00000
     56     -66.3151      1.00000
     57     -66.2234      1.00000
     58     -66.2116      1.00000
     59     -66.1522      1.00000
     60     -66.0416      1.00000
     61     -66.0324      1.00000
     62     -66.0291      1.00000
     63     -66.0200      1.00000
     64     -66.0141      1.00000
     65     -65.9812      1.00000
     66     -65.9645      1.00000
     67     -65.9539      1.00000
     68     -65.9126      1.00000
     69     -65.8598      1.00000
     70     -65.8446      1.00000
     71     -65.7858      1.00000
     72     -65.7722      1.00000
     73     -65.7668      1.00000
     74     -65.7398      1.00000
     75     -65.7393      1.00000
     76     -65.7007      1.00000
     77     -65.6669      1.00000
     78     -65.4699      1.00000
     79     -65.4503      1.00000
     80     -65.4202      1.00000
     81     -65.0844      1.00000
     82     -65.0477      1.00000
     83     -64.9833      1.00000
     84     -64.7878      1.00000
     85     -64.7495      1.00000
     86     -64.6972      1.00000
     87     -64.6327      1.00000
     88     -64.6305      1.00000
     89     -64.5975      1.00000
     90     -64.5909      1.00000
     91     -64.5628      1.00000
     92     -64.5521      1.00000
     93     -26.0894      1.00000
     94     -25.9449      1.00000
     95     -25.6917      1.00000
     96     -25.0393      1.00000
     97     -24.9775      1.00000
     98     -24.9182      1.00000
     99     -24.8751      1.00000
    100     -24.7231      1.00000
    101     -24.6813      1.00000
    102     -24.5747      1.00000
    103     -24.2668      1.00000
    104     -24.1713      1.00000
    105     -24.1543      1.00000
    106     -23.8771      1.00000
    107     -23.6950      1.00000
    108     -23.5505      1.00000
    109     -23.3972      1.00000
    110     -23.3773      1.00000
    111     -23.1419      1.00000
    112     -23.1388      1.00000
    113     -23.1136      1.00000
    114     -23.0480      1.00000
    115     -23.0349      1.00000
    116     -23.0110      1.00000
    117     -22.8675      1.00000
    118     -22.8458      1.00000
    119     -22.7972      1.00000
    120     -22.6986      1.00000
    121     -22.6501      1.00000
    122     -22.3149      1.00000
    123     -22.2627      1.00000
    124     -22.2125      1.00000
    125     -22.1975      1.00000
    126     -22.1436      1.00000
    127     -22.1155      1.00000
    128     -22.0870      1.00000
    129     -22.0597      1.00000
    130     -22.0340      1.00000
    131     -21.9784      1.00000
    132     -21.9741      1.00000
    133     -21.9586      1.00000
    134     -21.9426      1.00000
    135     -21.9105      1.00000
    136     -21.8958      1.00000
    137     -21.8013      1.00000
    138     -21.7753      1.00000
    139     -21.6070      1.00000
    140     -21.5506      1.00000
    141     -21.4100      1.00000
    142     -21.2524      1.00000
    143     -21.1432      1.00000
    144     -20.9859      1.00000
    145     -20.9105      1.00000
    146     -20.8755      1.00000
    147     -20.8315      1.00000
    148     -20.7122      1.00000
    149     -20.5060      1.00000
    150     -20.4179      1.00000
    151     -20.3331      1.00000
    152     -20.0182      1.00000
    153     -19.9213      1.00000
    154     -19.8684      1.00000
    155     -19.6377      1.00000
    156     -19.4534      1.00000
    157     -19.2787      1.00000
    158     -19.2670      1.00000
    159     -19.2200      1.00000
    160     -19.1298      1.00000
    161     -19.0793      1.00000
    162     -19.0533      1.00000
    163     -18.9444      1.00000
    164     -18.8910      1.00000
    165     -14.5851      1.00000
    166     -14.3600      1.00000
    167     -13.6815      1.00000
    168     -13.3127      1.00000
    169     -13.0117      1.00000
    170     -12.7967      1.00000
    171     -12.4972      1.00000
    172     -12.3979      1.00000
    173     -12.2602      1.00000
    174     -12.0908      1.00000
    175     -11.6273      1.00000
    176     -11.4951      1.00000
    177     -11.4077      1.00000
    178     -11.1548      1.00000
    179     -11.0261      1.00000
    180     -10.8944      1.00000
    181     -10.8068      1.00000
    182     -10.6773      1.00000
    183     -10.5933      1.00000
    184     -10.4957      1.00000
    185     -10.4007      1.00000
    186     -10.2057      1.00000
    187     -10.1395      1.00000
    188     -10.0759      1.00000
    189     -10.0161      1.00000
    190     -10.0007      1.00000
    191      -9.8606      1.00000
    192      -9.7318      1.00000
    193      -9.5201      1.00000
    194      -9.5001      1.00000
    195      -9.4388      1.00000
    196      -9.3633      1.00000
    197      -9.3384      1.00000
    198      -9.2033      1.00000
    199      -9.1129      1.00000
    200      -9.0689      1.00000
    201      -9.0145      1.00000
    202      -8.9878      1.00000
    203      -8.9091      1.00000
    204      -8.8729      1.00000
    205      -8.8211      1.00000
    206      -8.7385      1.00000
    207      -8.6693      1.00000
    208      -8.6494      1.00000
    209      -8.5965      1.00000
    210      -8.5738      1.00000
    211      -8.5082      1.00000
    212      -8.4513      1.00000
    213      -8.3975      1.00000
    214      -8.2887      1.00000
    215      -8.1424      1.00000
    216      -8.0838      1.00000
    217      -8.0681      1.00000
    218      -8.0318      1.00000
    219      -7.9681      1.00000
    220      -7.9374      1.00000
    221      -7.8630      1.00000
    222      -7.8093      1.00000
    223      -7.7427      1.00000
    224      -7.7046      1.00000
    225      -7.6735      1.00000
    226      -7.6633      1.00000
    227      -7.5929      1.00000
    228      -7.5380      1.00000
    229      -7.4088      1.00000
    230      -7.3854      1.00000
    231      -7.3702      1.00000
    232      -7.2917      1.00000
    233      -7.2438      1.00000
    234      -7.1971      1.00000
    235      -7.0919      1.00000
    236      -6.9674      1.00000
    237      -6.9365      1.00000
    238      -6.8617      1.00000
    239      -6.7917      1.00000
    240      -6.7195      1.00000
    241      -6.6713      1.00000
    242      -6.5811      1.00000
    243      -6.5609      1.00000
    244      -6.5090      1.00000
    245      -6.4853      1.00000
    246      -6.4397      1.00000
    247      -6.3832      1.00000
    248      -6.3089      1.00000
    249      -6.2632      1.00000
    250      -6.2504      1.00000
    251      -6.2283      1.00000
    252      -6.2041      1.00000
    253      -6.1642      1.00000
    254      -6.1554      1.00000
    255      -6.1188      1.00000
    256      -6.0954      1.00000
    257      -6.0951      1.00000
    258      -6.0544      1.00000
    259      -6.0350      1.00000
    260      -6.0106      1.00000
    261      -5.9930      1.00000
    262      -5.8889      1.00000
    263      -5.8764      1.00000
    264      -5.8547      1.00000
    265      -5.8455      1.00000
    266      -5.8347      1.00000
    267      -5.8058      1.00000
    268      -5.7845      1.00000
    269      -5.7406      1.00000
    270      -5.7380      1.00000
    271      -5.6911      1.00000
    272      -5.6459      1.00000
    273      -5.6324      1.00000
    274      -5.6110      1.00000
    275      -5.5750      1.00000
    276      -5.5719      1.00000
    277      -5.5487      1.00000
    278      -5.5320      1.00000
    279      -5.4945      1.00000
    280      -5.4741      1.00000
    281      -5.4472      1.00000
    282      -5.4430      1.00000
    283      -5.4290      1.00000
    284      -5.3904      1.00000
    285      -5.3797      1.00000
    286      -5.3531      1.00000
    287      -5.3428      1.00000
    288      -5.3009      1.00000
    289      -5.2695      1.00000
    290      -5.2502      1.00000
    291      -5.2222      1.00000
    292      -5.1813      1.00000
    293      -5.1580      1.00000
    294      -5.0762      1.00000
    295      -5.0703      1.00000
    296      -5.0234      1.00000
    297      -5.0002      1.00000
    298      -4.9662      1.00000
    299      -4.9496      1.00000
    300      -4.8955      1.00000
    301      -4.8455      1.00000
    302      -4.8311      1.00000
    303      -4.7866      1.00000
    304      -4.7474      1.00000
    305      -4.7027      1.00000
    306      -4.6664      1.00000
    307      -4.5715      1.00000
    308      -4.5705      1.00000
    309      -4.5370      1.00000
    310      -4.5163      1.00000
    311      -4.4436      1.00000
    312      -4.4271      1.00000
    313      -4.3942      1.00000
    314      -4.3914      1.00000
    315      -4.3538      1.00000
    316      -4.2809      1.00000
    317      -4.2676      1.00000
    318      -4.2362      1.00000
    319      -4.2154      1.00000
    320      -4.1835      1.00000
    321      -4.1751      1.00000
    322      -4.1334      1.00000
    323      -4.0949      1.00000
    324      -4.0821      1.00000
    325      -4.0392      1.00000
    326      -4.0151      1.00000
    327      -4.0068      1.00000
    328      -3.9899      1.00000
    329      -3.9313      1.00000
    330      -3.8818      1.00000
    331      -3.8550      1.00000
    332      -3.8432      1.00000
    333      -3.8276      1.00000
    334      -3.7875      1.00000
    335      -3.7663      1.00000
    336      -3.7605      1.00000
    337      -3.7332      1.00000
    338      -3.7009      1.00000
    339      -3.6598      1.00000
    340      -3.6457      1.00000
    341      -3.6113      1.00000
    342      -3.5677      1.00000
    343      -3.5636      1.00000
    344      -3.5186      1.00000
    345      -3.4761      1.00000
    346      -3.4520      1.00000
    347      -3.4441      1.00000
    348      -3.4197      1.00000
    349      -3.3662      1.00000
    350      -3.3386      1.00000
    351      -3.2675      1.00000
    352      -3.2457      1.00000
    353      -3.2176      1.00000
    354      -3.1974      1.00000
    355      -3.1855      1.00000
    356      -3.1495      1.00000
    357      -3.1174      1.00000
    358      -3.0795      1.00000
    359      -3.0009      1.00000
    360      -2.9627      1.00000
    361      -2.9586      1.00000
    362      -2.9390      1.00000
    363      -2.8637      1.00000
    364      -2.8236      1.00000
    365      -2.8118      1.00000
    366      -2.7804      1.00000
    367      -2.7630      1.00000
    368      -2.7373      1.00000
    369      -2.6758      1.00000
    370      -2.6558      1.00000
    371      -2.6127      1.00000
    372      -2.5782      1.00000
    373      -2.5180      1.00000
    374      -2.4852      1.00000
    375      -2.2799      1.00000
    376      -2.2397      1.00000
    377      -2.1058      1.00000
    378      -2.0230      1.00000
    379      -1.9534      1.00000
    380      -1.9062      1.00000
    381      -1.8497      1.00000
    382      -1.7617      1.00000
    383      -1.7482      1.00000
    384      -1.7268      1.00000
    385      -1.6048      1.00000
    386      -1.3595      0.61167
    387       2.8604      0.00000
    388       3.1902      0.00000
    389       3.3883      0.00000
    390       3.8926      0.00000
    391       4.3128      0.00000
    392       4.3832      0.00000
    393       4.5490      0.00000
    394       4.8503      0.00000
    395       4.8792      0.00000
    396       5.0360      0.00000
    397       5.0518      0.00000
    398       5.2018      0.00000
    399       5.2426      0.00000
    400       5.3946      0.00000
    401       5.4227      0.00000
    402       5.5115      0.00000
    403       5.6300      0.00000
    404       5.6862      0.00000
    405       5.7302      0.00000
    406       5.7632      0.00000
    407       5.7935      0.00000
    408       5.8765      0.00000
    409       5.9365      0.00000
    410       5.9616      0.00000
    411       6.0086      0.00000
    412       6.0538      0.00000
    413       6.0987      0.00000
    414       6.1619      0.00000
    415       6.1683      0.00000
    416       6.1931      0.00000
    417       6.2027      0.00000
    418       6.2673      0.00000
    419       6.3431      0.00000
    420       6.3868      0.00000
    421       6.4762      0.00000
    422       6.4792      0.00000
    423       6.5483      0.00000
    424       6.5966      0.00000
    425       6.7090      0.00000
    426       6.7141      0.00000
    427       6.7951      0.00000
    428       6.8339      0.00000
    429       6.8584      0.00000
    430       6.8900      0.00000
    431       6.9656      0.00000
    432       6.9831      0.00000
    433       7.0078      0.00000
    434       7.0912      0.00000
    435       7.1049      0.00000
    436       7.1263      0.00000
    437       7.1540      0.00000
    438       7.1836      0.00000
    439       7.2206      0.00000
    440       7.2735      0.00000
    441       7.2779      0.00000
    442       7.3436      0.00000
    443       7.3617      0.00000
    444       7.3929      0.00000
    445       7.4176      0.00000
    446       7.4411      0.00000
    447       7.4735      0.00000
    448       7.5097      0.00000
    449       7.5221      0.00000
    450       7.5567      0.00000
    451       7.5725      0.00000
    452       7.5808      0.00000
    453       7.6333      0.00000
    454       7.6525      0.00000
    455       7.6811      0.00000
    456       7.7256      0.00000
    457       7.7629      0.00000
    458       7.8042      0.00000
    459       7.8308      0.00000
    460       7.8610      0.00000
    461       7.8912      0.00000
    462       7.9104      0.00000
    463       7.9387      0.00000
    464       7.9746      0.00000
    465       7.9842      0.00000
    466       8.0076      0.00000
    467       8.0195      0.00000
    468       8.0588      0.00000
    469       8.1010      0.00000
    470       8.1228      0.00000
    471       8.1648      0.00000
    472       8.1914      0.00000
    473       8.2409      0.00000
    474       8.2504      0.00000
    475       8.2845      0.00000
    476       8.3025      0.00000
    477       8.3319      0.00000
    478       8.3751      0.00000
    479       8.3918      0.00000
    480       8.4351      0.00000
    481       8.4730      0.00000
    482       8.4950      0.00000
    483       8.5307      0.00000
    484       8.5434      0.00000
    485       8.5764      0.00000
    486       8.5909      0.00000
    487       8.6342      0.00000
    488       8.6580      0.00000
    489       8.7132      0.00000
    490       8.7368      0.00000
    491       8.7718      0.00000
    492       8.8112      0.00000
    493       8.8569      0.00000
    494       8.8737      0.00000
    495       8.8774      0.00000
    496       8.9265      0.00000
    497       8.9474      0.00000
    498       8.9888      0.00000
    499       9.0377      0.00000
    500       9.0507      0.00000
    501       9.0937      0.00000
    502       9.1284      0.00000
    503       9.1393      0.00000
    504       9.1943      0.00000
    505       9.2283      0.00000
    506       9.2707      0.00000
    507       9.2864      0.00000
    508       9.3332      0.00000
    509       9.3456      0.00000
    510       9.3651      0.00000
    511       9.4700      0.00000
    512       9.4851      0.00000
    513       9.5334      0.00000
    514       9.5703      0.00000
    515       9.6010      0.00000
    516       9.6252      0.00000
    517       9.6482      0.00000
    518       9.7180      0.00000
    519       9.7429      0.00000
    520       9.7448      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.735  16.651 -16.657  -0.005   0.114  -0.031  -0.005   0.100
 16.651   3.729  -6.570  -0.001  -0.018   0.005  -0.001  -0.016
-16.657  -6.570  15.581   0.000   0.023  -0.016   0.002   0.011
 -0.005  -0.001   0.000 -75.222   0.000   0.001 -65.560   0.002
  0.114  -0.018   0.023   0.000 -75.182   0.002   0.002 -65.506
 -0.031   0.005  -0.016   0.001   0.002 -75.236  -0.004   0.007
 -0.005  -0.001   0.002 -65.560   0.002  -0.004 -57.191   0.003
  0.100  -0.016   0.011   0.002 -65.506   0.007   0.003 -57.132
 -0.027   0.005  -0.008  -0.004   0.007 -65.569  -0.007   0.009
  0.002   0.004  -0.001   7.404  -0.023   0.042   4.034  -0.023
  0.071  -0.006  -0.011  -0.023   7.264  -0.030  -0.023   3.869
 -0.021   0.005   0.014   0.042  -0.030   7.372   0.048  -0.038
 -0.012  -0.020   0.012  -0.022   0.010   0.004  -0.019   0.010
  0.009   0.005  -0.007   0.084  -0.005   0.010   0.073  -0.006
  0.048   0.032  -0.027  -0.000   0.125   0.019  -0.002   0.109
  0.006   0.020  -0.009   0.010  -0.012   0.082   0.010  -0.009
 -0.005   0.009  -0.004   0.009  -0.001  -0.024   0.008  -0.001
 -0.035   0.015   0.099   0.016  -0.002   0.002   0.015  -0.003
  0.018  -0.009  -0.066  -0.068  -0.008  -0.002  -0.061  -0.004
  0.057  -0.025  -0.216  -0.007  -0.088  -0.007  -0.005  -0.079
  0.032  -0.009  -0.075  -0.002   0.019  -0.063  -0.003   0.016
  0.019  -0.005  -0.029  -0.002   0.002   0.016  -0.003   0.002
  0.068   0.030  -0.047  -0.013  -0.004  -0.006  -0.010  -0.005
 -0.040  -0.011   0.050   0.042   0.017  -0.004   0.036   0.018
 -0.131  -0.060   0.092   0.012   0.046  -0.001   0.012   0.037
 -0.055  -0.031   0.004  -0.004  -0.027   0.034  -0.005  -0.026
 -0.027  -0.011   0.008  -0.002  -0.004  -0.013  -0.003  -0.004
  0.004  -0.000  -0.011   0.008  -0.020  -0.017   0.006  -0.016
  0.007  -0.001  -0.020   0.028  -0.041  -0.039   0.021  -0.029
 -0.007  -0.000   0.023   0.046   0.062  -0.019   0.029   0.045
  0.007  -0.001  -0.016   0.043   0.030  -0.056   0.035   0.017
  0.008  -0.001  -0.023  -0.019  -0.041   0.016  -0.015  -0.032
  0.001  -0.000  -0.005  -0.011  -0.013   0.032  -0.006  -0.011
 -0.000   0.000   0.002   0.001   0.002   0.009  -0.002   0.001
 -0.008  -0.004  -0.001  -0.016   0.062   0.021  -0.017   0.058
 -0.014  -0.006  -0.001  -0.062   0.105   0.132  -0.063   0.100
  0.010   0.010  -0.002  -0.088  -0.190   0.070  -0.089  -0.172
 -0.013  -0.001  -0.002  -0.149  -0.033   0.158  -0.135  -0.037
 -0.012  -0.008   0.001   0.070   0.165   0.006   0.062   0.145
 -0.001  -0.002   0.002   0.020   0.056  -0.078   0.020   0.049
  0.001   0.000  -0.000   0.029  -0.007  -0.013   0.021  -0.006
 pseudopotential strength for first ion, spin component:           2
-79.749  16.796 -16.766  -0.017   0.112  -0.017  -0.015   0.098
 16.796   3.728  -6.527   0.004  -0.018  -0.001   0.004  -0.016
-16.766  -6.527  15.646  -0.011   0.014  -0.004  -0.008   0.004
 -0.017   0.004  -0.011 -75.577  -0.161   0.232 -65.863  -0.134
  0.112  -0.018   0.014  -0.161 -75.950  -0.004  -0.134 -66.162
 -0.017  -0.001  -0.004   0.232  -0.004 -75.686   0.196  -0.002
 -0.015   0.004  -0.008 -65.863  -0.134   0.196 -57.450  -0.111
  0.098  -0.016   0.004  -0.134 -66.162  -0.002  -0.111 -57.689
 -0.016  -0.001   0.001   0.196  -0.002 -65.956   0.166  -0.000
 -0.015   0.001   0.005   7.140  -0.100   0.122   3.808  -0.093
  0.064  -0.004   0.011  -0.100   6.819  -0.018  -0.093   3.492
 -0.002   0.009   0.013   0.122  -0.018   7.086   0.110  -0.021
  0.250  -0.052   0.038  -0.016   0.004  -0.003  -0.014   0.005
 -0.171   0.044  -0.046   0.089  -0.020   0.004   0.077  -0.018
 -0.188   0.078  -0.077  -0.003   0.111   0.018  -0.004   0.098
 -0.002   0.009   0.003   0.004  -0.000   0.094   0.005   0.000
 -0.058   0.011  -0.004   0.012   0.003  -0.015   0.010   0.002
 -0.243   0.028   0.015   0.006   0.006   0.013   0.007   0.004
  0.180  -0.027  -0.031  -0.075   0.011   0.006  -0.065   0.010
  0.262  -0.045  -0.148  -0.005  -0.070  -0.003  -0.004  -0.064
  0.025  -0.001  -0.047   0.006   0.004  -0.078   0.004   0.003
  0.057  -0.005  -0.005  -0.006  -0.002   0.004  -0.006  -0.002
  0.221   0.014   0.048   0.002  -0.012  -0.022   0.004  -0.013
 -0.173  -0.012  -0.027   0.047  -0.008  -0.012   0.041  -0.004
 -0.300  -0.055   0.005   0.011   0.016  -0.009   0.012   0.012
 -0.041  -0.020   0.013  -0.012  -0.009   0.048  -0.013  -0.008
 -0.051  -0.005  -0.009   0.005   0.001   0.004   0.003   0.001
  0.005   0.000  -0.015  -0.004   0.006   0.012  -0.004   0.005
  0.009   0.000  -0.026  -0.002   0.018   0.011  -0.003   0.017
 -0.006  -0.001   0.016   0.007  -0.018   0.004   0.001  -0.017
  0.009  -0.001  -0.029  -0.012   0.026   0.014  -0.009   0.016
  0.007  -0.000  -0.020   0.004   0.028   0.019   0.003   0.022
  0.001   0.000  -0.000   0.004   0.003  -0.002   0.005   0.002
 -0.001   0.000   0.002  -0.008   0.000  -0.005  -0.008   0.000
 -0.007  -0.006  -0.004   0.029  -0.037  -0.102   0.024  -0.031
 -0.011  -0.010  -0.006   0.031  -0.132  -0.024   0.023  -0.108
  0.012   0.007   0.007   0.091   0.158  -0.015   0.065   0.130
 -0.012  -0.008   0.013   0.038   0.026  -0.091   0.035   0.007
 -0.015  -0.007   0.004  -0.015  -0.119   0.027  -0.013  -0.104
 -0.003  -0.000   0.001  -0.065  -0.013   0.035  -0.052  -0.012
  0.000   0.001   0.001   0.075   0.002   0.033   0.060   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001  -0.001  -0.002  -0.001
 -0.004   0.946   0.002   0.037  -0.315   0.022  -0.041   0.339  -0.024   0.001  -0.009   0.000   0.104  -0.057  -0.300  -0.130
  0.005   0.002   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001   0.037  -0.000   2.599   0.338  -0.268  -0.645  -0.362   0.284   0.019   0.009  -0.007  -0.027  -0.005  -0.046   0.050
  0.001  -0.315  -0.000   0.338   4.511   0.215  -0.362  -2.696  -0.229   0.009   0.068   0.005   0.060  -0.101   0.038   0.057
 -0.001   0.022   0.001  -0.268   0.215   2.663   0.284  -0.229  -0.711  -0.007   0.005   0.021   0.061   0.052   0.073   0.013
 -0.001  -0.041   0.000  -0.645  -0.362   0.284   0.697   0.387  -0.300  -0.018  -0.009   0.008   0.030   0.005   0.050  -0.055
 -0.001   0.339   0.000  -0.362  -2.696  -0.229   0.387   2.896   0.244  -0.009  -0.072  -0.006  -0.066   0.110  -0.043  -0.062
  0.001  -0.024  -0.001   0.284  -0.229  -0.711  -0.300   0.244   0.765   0.008  -0.006  -0.020  -0.067  -0.056  -0.080  -0.014
  0.000   0.001  -0.000   0.019   0.009  -0.007  -0.018  -0.009   0.008   0.000   0.000  -0.000  -0.001  -0.000  -0.002   0.002
  0.000  -0.009  -0.000   0.009   0.068   0.005  -0.009  -0.072  -0.006   0.000   0.002   0.000   0.002  -0.003   0.003   0.002
  0.000   0.000   0.000  -0.007   0.005   0.021   0.008  -0.006  -0.020  -0.000   0.000   0.001   0.002   0.002   0.003   0.001
  0.001   0.104  -0.000  -0.027   0.060   0.061   0.030  -0.066  -0.067  -0.001   0.002   0.002   2.006  -0.038  -0.025   0.044
 -0.001  -0.057   0.001  -0.005  -0.101   0.052   0.005   0.110  -0.056  -0.000  -0.003   0.002  -0.038   1.881  -0.160   0.119
 -0.002  -0.300   0.002  -0.046   0.038   0.073   0.050  -0.043  -0.080  -0.002   0.003   0.003  -0.025  -0.160   1.821   0.097
 -0.001  -0.130   0.000   0.050   0.057   0.013  -0.055  -0.062  -0.014   0.002   0.002   0.001   0.044   0.119   0.097   1.914
 -0.000  -0.039  -0.000   0.023   0.017  -0.033  -0.025  -0.019   0.036   0.001   0.001  -0.001   0.018   0.051   0.045  -0.048
  0.001  -0.018  -0.000   0.014  -0.032  -0.025  -0.015   0.034   0.027   0.000  -0.001  -0.001  -0.035  -0.000  -0.003  -0.003
 -0.001   0.037   0.000   0.027   0.026  -0.033  -0.029  -0.029   0.036   0.001   0.001  -0.001  -0.001  -0.035   0.018  -0.002
 -0.002   0.128   0.001   0.021  -0.114  -0.044  -0.022   0.125   0.047   0.001  -0.003  -0.001  -0.005   0.019  -0.005  -0.000
 -0.000   0.023   0.000  -0.030  -0.022   0.023   0.032   0.023  -0.024  -0.001  -0.001   0.001  -0.003  -0.002  -0.000  -0.038
 -0.000   0.003   0.000  -0.018  -0.003   0.024   0.019   0.003  -0.027  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.002  -0.000   0.002  -0.004  -0.003  -0.002   0.004   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.004   0.003  -0.004  -0.004  -0.004   0.005   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.001
  0.000   0.016   0.000   0.002  -0.014  -0.005  -0.003   0.016   0.006   0.000  -0.000  -0.000  -0.000   0.002   0.005  -0.000
 -0.000   0.003   0.000  -0.004  -0.003   0.003   0.004   0.003  -0.003  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
 -0.000   0.000   0.000  -0.002  -0.000   0.003   0.002   0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.006   0.000  -0.008   0.011   0.020   0.006  -0.010  -0.013  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.000
 -0.002   0.013   0.000  -0.013   0.026   0.006   0.010  -0.020  -0.007  -0.000   0.001   0.000  -0.003  -0.001   0.003  -0.001
  0.002  -0.004  -0.000  -0.061  -0.074   0.010   0.051   0.071  -0.011  -0.001  -0.002   0.000  -0.000  -0.003   0.001  -0.002
 -0.002   0.044   0.000  -0.020  -0.139   0.016   0.022   0.135  -0.011  -0.001  -0.003   0.000   0.000   0.007   0.009   0.001
 -0.002   0.014   0.000   0.008  -0.014  -0.043  -0.008   0.016   0.035   0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.003
 -0.000   0.002  -0.000   0.025   0.005  -0.022  -0.021  -0.006   0.019   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000  -0.002  -0.000  -0.009  -0.003  -0.004   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.002   0.001  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.004   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  -0.002   0.005  -0.001   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.008  -0.008  -0.000   0.003   0.005  -0.001  -0.000  -0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.002   0.000  -0.000  -0.013   0.002   0.001   0.008  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.006  -0.001   0.001   0.002   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002
 -0.000   0.000  -0.000   0.003  -0.000  -0.002  -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  -0.003  -0.000  -0.001   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   0.001  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001  -0.022   0.000  -0.015   0.022   0.021   0.017  -0.024  -0.024  -0.000   0.001   0.001   0.028   0.057   0.053  -0.055
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.015  -0.000  -0.008   0.007   0.005   0.004  -0.010  -0.005  -0.001  -0.000   0.000   0.010   0.024   0.019  -0.020
  0.000   0.022  -0.000   0.007  -0.025  -0.013  -0.010   0.019   0.016  -0.000  -0.002  -0.001  -0.015  -0.052  -0.047   0.044
  0.001   0.021   0.000   0.005  -0.013  -0.012  -0.005   0.016   0.009   0.000  -0.001  -0.001  -0.016  -0.033  -0.032   0.034
  0.000   0.017  -0.000   0.004  -0.010  -0.005  -0.000   0.015   0.005   0.000  -0.000  -0.000  -0.011  -0.027  -0.021   0.021
 -0.001  -0.024   0.000  -0.010   0.019   0.016   0.015  -0.012  -0.020  -0.000   0.001   0.001   0.016   0.056   0.051  -0.047
 -0.001  -0.024   0.000  -0.005   0.016   0.009   0.005  -0.020  -0.007  -0.000   0.001   0.000   0.018   0.036   0.035  -0.038
 -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.002  -0.002   0.001
  0.000   0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001
  0.000   0.028  -0.000   0.010  -0.015  -0.016  -0.011   0.016   0.018   0.000  -0.001  -0.001  -0.016  -0.044  -0.039   0.041
  0.000   0.057  -0.000   0.024  -0.052  -0.033  -0.027   0.056   0.036   0.001  -0.002  -0.001  -0.044  -0.146  -0.137   0.128
  0.000   0.053  -0.000   0.019  -0.047  -0.032  -0.021   0.051   0.035   0.001  -0.002  -0.001  -0.039  -0.137  -0.129   0.119
 -0.000  -0.055   0.000  -0.020   0.044   0.034   0.021  -0.047  -0.038  -0.001   0.001   0.001   0.041   0.128   0.119  -0.114
 -0.000  -0.025   0.000  -0.006   0.018   0.017   0.006  -0.019  -0.019  -0.000   0.001   0.001   0.017   0.054   0.050  -0.048
 -0.001  -0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.005   0.004   0.003  -0.005
  0.001  -0.007   0.000  -0.003   0.004   0.005   0.003  -0.004  -0.005  -0.000   0.000   0.000   0.004   0.022   0.017  -0.015
  0.001  -0.008   0.000  -0.003   0.004   0.005   0.004  -0.004  -0.005  -0.000   0.000   0.000   0.003   0.019   0.020  -0.016
 -0.000   0.005  -0.000   0.003  -0.003  -0.004  -0.003   0.003   0.004   0.000  -0.000  -0.000  -0.005  -0.014  -0.014   0.016
  0.000   0.002  -0.000   0.001  -0.001  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.002  -0.007  -0.005   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
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   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  -0.001  -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   0.001   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.002   0.002
  0.001   0.001   0.000  -0.001  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.002  -0.001   0.002
  0.000  -0.000   0.000   0.002   0.002   0.001   0.001   0.002  -0.001  -0.000  -0.000   0.000   0.001   0.001   0.002  -0.001
  0.001  -0.000   0.000  -0.002   0.003   0.002   0.001   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.001  -0.000
 -0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.002   0.002
 -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.000   0.001  -0.002
 -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   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  -0.000   0.000   0.000  -0.000  -0.000  -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   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.001   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -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   0.001   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      0.0044: real time      0.0044
    FORNL :  cpu time      0.2670: real time      0.2677
    STRESS:  cpu time      2.9161: real time      2.9239
    FORCOR:  cpu time      0.4563: real time      0.4576
    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  1003.39826  1003.39826  1003.39826
  Ewald     148.89220 -2873.32593 -2573.47763  -981.81349  1355.12086 -1262.52816
  Hartree 23202.00741 20557.77392 20594.94684 -1004.50295  1161.94799 -1387.05379
  E(xc)   -4576.39526 -4576.48403 -4575.72694    -0.41662     0.23020    -0.35730
  Local  -38756.77285-33093.15101-33401.12144  1988.02453 -2509.93462  2661.39404
  n-local   455.05258   444.98730   440.31008     9.16247    -3.83797     2.73332
  augment  3756.31563  3757.32796  3749.68543     1.43228    -1.92536    -2.51114
  Kinetic 14767.30520 14779.37503 14761.85264   -11.89096    -1.64480   -11.67523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19684    -0.09851    -0.13274    -0.00473    -0.04371     0.00175
  in kB      -0.13824    -0.06919    -0.09323    -0.00332    -0.03070     0.00123
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2281.29
      direct lattice vectors                 reciprocal lattice vectors
    13.654916889  0.160829749  0.162736811     0.072751150  0.041850796 -0.000871124
    -6.684773267 11.619231269 -0.058386756    -0.001005703  0.085485126 -0.000096861
     0.160635372  0.018074310 14.283655942    -0.000832981 -0.000127381  0.070019616

  length of vectors
    13.656833627 13.405078811 14.284570609     0.083934367  0.085491097  0.070024687


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.980E+03 -.381E+03 -.166E+03   0.980E+03 0.382E+03 0.176E+03   0.284E+00 -.612E+00 -.104E+02
   -.234E+02 0.296E+03 0.162E+03   0.185E+02 -.296E+03 -.160E+03   0.493E+01 -.897E+00 -.196E+01
   -.433E+02 -.293E+03 -.143E+03   0.438E+02 0.303E+03 0.145E+03   -.469E+00 -.104E+02 -.159E+01
   0.436E+03 -.151E+03 0.969E+03   -.447E+03 0.151E+03 -.100E+04   0.111E+02 -.690E+00 0.338E+02
   0.229E+03 0.313E+03 -.198E+03   -.226E+03 -.314E+03 0.196E+03   -.347E+01 0.871E+00 0.194E+01
   -.230E+02 -.348E+03 -.243E+03   0.216E+02 0.348E+03 0.245E+03   0.146E+01 0.160E+00 -.118E+01
   -.322E+03 -.116E+03 0.228E+03   0.325E+03 0.118E+03 -.230E+03   -.319E+01 -.183E+01 0.153E+01
   -.492E+00 0.330E+03 0.295E+03   -.960E+01 -.323E+03 -.286E+03   0.101E+02 -.708E+01 -.838E+01
   -.135E+02 0.318E+03 0.216E+03   0.139E+02 -.317E+03 -.216E+03   -.414E+00 -.812E+00 -.477E-01
   -.162E+03 -.202E+03 0.176E+03   0.163E+03 0.197E+03 -.179E+03   -.179E+01 0.490E+01 0.283E+01
   0.436E+02 0.316E+03 0.910E+02   -.346E+02 -.317E+03 -.918E+02   -.899E+01 0.175E+01 0.781E+00
   -.240E+03 -.548E+02 -.190E+03   0.247E+03 0.497E+02 0.191E+03   -.744E+01 0.508E+01 -.658E+00
   0.921E+01 -.278E+03 -.108E+03   -.145E+02 0.274E+03 0.108E+03   0.531E+01 0.340E+01 -.286E+00
   0.240E+03 -.701E+02 0.300E+03   -.240E+03 0.742E+02 -.292E+03   -.254E+00 -.405E+01 -.785E+01
   -.303E+03 -.134E+03 0.144E+03   0.301E+03 0.134E+03 -.152E+03   0.220E+01 -.466E+00 0.759E+01
   0.168E+02 0.249E+03 0.267E+03   -.119E+02 -.255E+03 -.270E+03   -.491E+01 0.523E+01 0.280E+01
   -.215E+03 0.150E+03 -.194E+03   0.214E+03 -.151E+03 0.199E+03   0.209E+00 0.161E+01 -.480E+01
   -.221E+03 0.724E+02 -.271E+03   0.222E+03 -.764E+02 0.264E+03   -.834E-01 0.400E+01 0.743E+01
   0.307E+03 -.127E+03 0.245E+03   -.306E+03 0.133E+03 -.233E+03   -.653E+00 -.508E+01 -.114E+02
   0.279E+03 -.683E+02 0.256E+03   -.269E+03 0.659E+02 -.261E+03   -.950E+01 0.237E+01 0.454E+01
   0.134E+02 -.347E+03 -.267E+03   -.248E+02 0.347E+03 0.270E+03   0.114E+02 0.781E+00 -.316E+01
   0.193E+03 0.178E+03 -.179E+03   -.193E+03 -.171E+03 0.183E+03   -.305E+00 -.708E+01 -.428E+01
   0.942E+01 -.272E+03 -.332E+03   -.687E+01 0.269E+03 0.320E+03   -.256E+01 0.293E+01 0.119E+02
   0.105E+03 0.702E+02 -.101E+03   -.106E+03 -.687E+02 0.106E+03   0.165E+01 -.154E+01 -.569E+01
   0.111E+03 0.741E+02 -.960E+02   -.108E+03 -.785E+02 0.934E+02   -.319E+01 0.457E+01 0.282E+01
   -.889E+02 -.564E+02 -.861E+02   0.926E+02 0.580E+02 0.821E+02   -.382E+01 -.168E+01 0.418E+01
   0.103E+03 -.113E+03 0.838E+02   -.106E+03 0.116E+03 -.801E+02   0.336E+01 -.292E+01 -.387E+01
   0.921E+02 -.563E+02 0.115E+03   -.928E+02 0.563E+02 -.121E+03   0.731E+00 -.107E-01 0.681E+01
   -.181E+02 0.131E+03 -.151E+03   0.195E+02 -.129E+03 0.152E+03   -.150E+01 -.226E+01 -.902E+00
   -.777E+02 0.122E+03 -.128E+03   0.745E+02 -.121E+03 0.123E+03   0.341E+01 -.113E+01 0.543E+01
   -.879E+02 0.764E+02 -.838E+02   0.871E+02 -.772E+02 0.833E+02   0.884E+00 0.886E+00 0.498E+00
   0.495E+02 0.156E+03 0.536E+02   -.485E+02 -.154E+03 -.492E+02   -.100E+01 -.195E+01 -.467E+01
   -.357E+02 -.123E+03 0.547E+02   0.326E+02 0.127E+03 -.532E+02   0.328E+01 -.405E+01 -.161E+01
   -.122E+03 -.597E+02 0.859E+02   0.123E+03 0.572E+02 -.856E+02   -.677E+00 0.263E+01 -.335E+00
   0.130E+03 -.326E+02 -.912E+02   -.124E+03 0.273E+02 0.894E+02   -.601E+01 0.557E+01 0.193E+01
   0.790E+02 -.100E+03 0.835E+02   -.768E+02 0.988E+02 -.897E+02   -.222E+01 0.145E+01 0.641E+01
   0.937E+02 0.895E+02 -.264E+02   -.917E+02 -.846E+02 0.284E+02   -.204E+01 -.520E+01 -.206E+01
   -.140E+03 0.205E+03 -.105E+03   0.179E+03 -.204E+03 0.104E+03   -.398E+02 -.134E+01 0.433E+00
   -.181E+03 0.199E+03 -.781E+02   0.198E+03 -.215E+03 0.722E+02   -.168E+02 0.161E+02 0.590E+01
   0.611E+02 -.115E+03 -.297E+03   -.407E+02 0.130E+03 0.317E+03   -.204E+02 -.151E+02 -.204E+02
   -.318E+02 -.228E+03 0.319E+03   0.462E+02 0.233E+03 -.345E+03   -.146E+02 -.508E+01 0.265E+02
   0.180E+03 0.696E+02 -.764E+00   -.173E+03 -.407E+02 0.119E+02   -.708E+01 -.291E+02 -.112E+02
   0.631E+02 -.131E+03 -.296E+03   -.407E+02 0.147E+03 0.315E+03   -.224E+02 -.167E+02 -.193E+02
   -.650E+02 -.138E+03 0.204E+03   0.887E+02 0.118E+03 -.216E+03   -.238E+02 0.193E+02 0.123E+02
   0.535E+02 -.223E+03 -.211E+03   -.255E+02 0.246E+03 0.218E+03   -.280E+02 -.232E+02 -.737E+01
   0.229E+03 -.237E+03 0.226E+03   -.247E+03 0.255E+03 -.230E+03   0.188E+02 -.178E+02 0.413E+01
   0.154E+03 -.174E+03 0.585E+02   -.167E+03 0.195E+03 -.522E+02   0.130E+02 -.208E+02 -.631E+01
   -.211E+03 0.377E+02 -.370E+03   0.217E+03 -.518E+02 0.399E+03   -.644E+01 0.142E+02 -.292E+02
   -.735E+02 -.975E+02 0.318E+03   0.949E+02 0.832E+02 -.339E+03   -.215E+02 0.144E+02 0.208E+02
   0.171E+03 0.140E+03 -.359E+03   -.199E+03 -.133E+03 0.377E+03   0.289E+02 -.730E+01 -.186E+02
   0.109E+02 0.951E+02 0.242E+03   -.350E+02 -.112E+03 -.259E+03   0.241E+02 0.171E+02 0.171E+02
   0.111E+03 0.157E+03 -.396E+03   -.134E+03 -.147E+03 0.423E+03   0.223E+02 -.980E+01 -.268E+02
   -.851E+02 0.307E+02 0.145E+03   0.643E+02 -.360E+02 -.147E+03   0.209E+02 0.532E+01 0.267E+01
   0.766E+02 0.115E+03 -.307E+03   -.921E+02 -.999E+02 0.331E+03   0.157E+02 -.147E+02 -.241E+02
   0.613E+02 0.174E+03 0.470E+03   -.639E+02 -.183E+03 -.496E+03   0.256E+01 0.850E+01 0.256E+02
   -.156E+03 -.770E+02 -.222E+03   0.154E+03 0.748E+02 0.242E+03   0.193E+01 0.221E+01 -.207E+02
   -.551E+02 -.179E+03 -.126E+03   0.509E+02 0.181E+03 0.136E+03   0.424E+01 -.229E+01 -.100E+02
   0.305E+03 0.996E+02 0.164E+03   -.325E+03 -.129E+03 -.169E+03   0.195E+02 0.293E+02 0.467E+01
   -.280E+02 0.481E+03 -.465E+02   0.416E+02 -.509E+03 0.593E+02   -.136E+02 0.278E+02 -.129E+02
   -.241E+03 -.115E+03 0.212E+03   0.231E+03 0.138E+03 -.208E+03   0.103E+02 -.237E+02 -.416E+01
   0.337E+03 0.341E+02 0.107E+03   -.359E+03 -.598E+02 -.104E+03   0.226E+02 0.258E+02 -.293E+01
   0.450E+02 0.419E+03 -.185E+03   -.346E+02 -.444E+03 0.216E+03   -.104E+02 0.243E+02 -.307E+02
   0.331E+03 -.187E+03 -.123E+03   -.353E+03 0.177E+03 0.153E+03   0.218E+02 0.977E+01 -.307E+02
   -.133E+03 0.382E+03 0.280E+02   0.161E+03 -.400E+03 -.196E+02   -.277E+02 0.188E+02 -.845E+01
   0.884E+02 -.392E+03 0.172E+02   -.113E+03 0.406E+03 -.362E+02   0.243E+02 -.148E+02 0.191E+02
   -.357E+03 0.739E+02 -.351E+02   0.382E+03 -.600E+02 0.240E+02   -.244E+02 -.139E+02 0.111E+02
   0.226E+03 -.312E+03 -.647E+02   -.263E+03 0.323E+03 0.641E+02   0.369E+02 -.117E+02 0.627E+00
   0.927E+02 -.373E+03 0.270E+02   -.119E+03 0.387E+03 -.444E+02   0.264E+02 -.146E+02 0.175E+02
   -.393E+03 -.279E+03 -.212E+03   0.410E+03 0.296E+03 0.227E+03   -.172E+02 -.170E+02 -.150E+02
   -.300E+03 -.712E+02 -.892E+02   0.324E+03 0.936E+02 0.822E+02   -.234E+02 -.224E+02 0.697E+01
   0.355E+03 0.300E+03 -.127E+02   -.365E+03 -.326E+03 -.166E+01   0.101E+02 0.252E+02 0.145E+02
   0.428E+02 0.243E+03 0.805E+02   -.402E+02 -.251E+03 -.869E+02   -.261E+01 0.806E+01 0.639E+01
   0.453E+02 0.170E+03 0.173E+03   -.655E+02 -.159E+03 -.169E+03   0.203E+02 -.112E+02 -.420E+01
   -.103E+03 -.253E+03 -.217E+03   0.113E+03 0.261E+03 0.224E+03   -.100E+02 -.835E+01 -.719E+01
   -.678E+02 -.344E+03 -.396E+03   0.709E+02 0.359E+03 0.415E+03   -.302E+01 -.148E+02 -.191E+02
   0.184E+03 0.180E+03 -.328E+03   -.211E+03 -.165E+03 0.352E+03   0.274E+02 -.145E+02 -.236E+02
   -.107E+03 0.223E+03 0.344E+03   0.955E+02 -.232E+03 -.374E+03   0.114E+02 0.971E+01 0.296E+02
   0.550E+02 -.304E+03 0.186E+03   -.372E+02 0.295E+03 -.187E+03   -.179E+02 0.895E+01 0.965E+00
   0.112E+03 0.294E+03 -.367E+03   -.124E+03 -.297E+03 0.396E+03   0.127E+02 0.372E+01 -.290E+02
   0.442E+02 0.399E+03 0.294E+03   -.473E+02 -.418E+03 -.308E+03   0.313E+01 0.186E+02 0.144E+02
   0.188E+03 0.836E+02 -.243E+03   -.206E+03 -.926E+02 0.273E+03   0.190E+02 0.903E+01 -.306E+02
   -.141E+03 -.137E+03 0.345E+03   0.157E+03 0.119E+03 -.370E+03   -.164E+02 0.190E+02 0.256E+02
   -.366E+03 -.851E+02 0.437E+03   0.385E+03 0.848E+02 -.460E+03   -.187E+02 0.266E+00 0.236E+02
   -.518E+02 -.152E+03 -.365E+03   0.749E+02 0.162E+03 0.395E+03   -.231E+02 -.107E+02 -.297E+02
   0.868E+02 0.263E+03 0.466E+03   -.931E+02 -.275E+03 -.490E+03   0.632E+01 0.116E+02 0.243E+02
   0.204E+03 -.689E+02 0.278E+03   -.196E+03 0.926E+02 -.293E+03   -.807E+01 -.238E+02 0.152E+02
   -.168E+03 0.102E+03 -.127E+03   0.166E+03 -.121E+03 0.108E+03   0.212E+01 0.183E+02 0.182E+02
   0.251E+03 -.493E+02 0.354E+03   -.252E+03 0.764E+02 -.374E+03   0.775E+00 -.272E+02 0.206E+02
   0.808E+02 0.120E+02 0.310E+03   -.636E+02 0.764E+01 -.324E+03   -.173E+02 -.197E+02 0.138E+02
   -.146E+03 -.381E+02 -.334E+03   0.135E+03 0.188E+02 0.358E+03   0.105E+02 0.193E+02 -.242E+02
   -.226E+03 0.825E+02 -.300E+03   0.225E+03 -.110E+03 0.312E+03   0.632E+00 0.274E+02 -.122E+02
   0.345E+03 -.372E+03 0.152E+03   -.366E+03 0.390E+03 -.161E+03   0.210E+02 -.173E+02 0.897E+01
   0.163E+03 -.490E+03 0.482E+02   -.168E+03 0.514E+03 -.517E+02   0.468E+01 -.245E+02 0.355E+01
   0.662E+02 0.197E+03 -.202E+03   -.626E+02 -.199E+03 0.197E+03   -.360E+01 0.176E+01 0.497E+01
   -.365E+03 -.984E+02 -.213E+03   0.396E+03 0.121E+03 0.207E+03   -.311E+02 -.223E+02 0.549E+01
   0.158E+03 0.203E+03 -.686E+02   -.166E+03 -.203E+03 0.424E+02   0.760E+01 -.464E-01 0.263E+02
   0.253E+03 0.189E+03 -.836E+02   -.269E+03 -.206E+03 0.618E+02   0.164E+02 0.174E+02 0.219E+02
   -.279E+03 -.307E+02 -.558E+02   0.289E+03 0.346E+02 0.308E+02   -.102E+02 -.396E+01 0.251E+02
   -.362E+03 -.442E+02 -.412E+02   0.383E+03 0.586E+02 0.149E+02   -.205E+02 -.144E+02 0.264E+02
   0.505E+02 -.104E+03 -.277E+02   -.513E+02 0.101E+03 -.119E+01   0.847E+00 0.268E+01 0.290E+02
   0.347E+03 0.574E+02 0.763E+01   -.364E+03 -.704E+02 0.201E+02   0.175E+02 0.130E+02 -.278E+02
   -.763E+02 0.356E+03 0.169E+02   0.795E+02 -.376E+03 0.937E+01   -.324E+01 0.206E+02 -.263E+02
   0.213E+03 0.276E+02 0.210E+03   -.216E+03 -.261E+02 -.206E+03   0.326E+01 -.150E+01 -.324E+01
   0.329E+03 0.237E+02 0.277E+02   -.360E+03 -.328E+02 -.323E+02   0.316E+02 0.914E+01 0.454E+01
   -.272E+03 0.295E+03 -.857E+02   0.284E+03 -.306E+03 0.942E+02   -.122E+02 0.113E+02 -.842E+01
   -.149E+03 0.481E+03 -.378E+02   0.155E+03 -.507E+03 0.435E+02   -.612E+01 0.266E+02 -.566E+01
   -.107E+03 -.257E+03 0.182E+02   0.119E+03 0.259E+03 0.745E+01   -.120E+02 -.160E+01 -.257E+02
   -.273E+03 -.257E+03 0.109E+03   0.294E+03 0.270E+03 -.887E+02   -.212E+02 -.131E+02 -.203E+02
   -.971E+01 -.452E+02 -.105E+03   0.211E+01 0.362E+02 0.108E+03   0.763E+01 0.903E+01 -.365E+01
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.127E+01 0.331E+02   0.116E-11 -.115E-11 0.554E-12   -.993E+01 0.160E+01 -.331E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.15872      8.30520      8.62175         0.011323     -0.008851      0.009009
     -1.41556      5.16285      7.84393        -0.008246     -0.000443      0.001678
     12.11654      2.85576      1.57671         0.003455     -0.002319     -0.009252
      2.56409      7.76198      6.29324         0.019223     -0.001392     -0.010004
      3.89398      3.91845      6.24984         0.003007     -0.002300      0.003955
     -1.23641     10.41486     10.97327         0.006572     -0.005245      0.016255
      8.48191      6.60305      3.28523        -0.002761     -0.001693      0.009372
      8.38652      1.46311      3.33719         0.004185     -0.004453      0.008852
      8.53948      9.02092     13.03825        -0.003055      0.015241      0.001174
     -3.71552     11.50411     12.77699         0.006566     -0.001526     -0.004216
      5.50273      8.70974     13.12153        -0.002748     -0.004599     -0.001436
     -5.19479      9.07302      1.76946         0.010367      0.007039     -0.008785
      1.67368      2.82163      1.54285         0.000598     -0.000824     -0.010782
     -1.29444      2.65005     12.73754        -0.000511      0.003566     -0.003919
      9.94341      4.10216      3.51605         0.005037     -0.000955     -0.009815
      5.40855      1.40782      3.00682        -0.004223     -0.000260     -0.000889
      1.78697      5.17126     10.89309        -0.009749     -0.000782      0.005528
      8.49370      1.23512      6.29983         0.002538     -0.006487      0.001435
     -1.33625     10.44570      7.95820         0.001225     -0.007040     -0.004758
      5.52706      6.66467      3.19342         0.001794     -0.000909     -0.002021
      1.79335     10.39758     11.22402        -0.007741      0.012243     -0.001705
     -2.72088      7.78910     10.94051        -0.002497     -0.002411      0.002809
      8.40263      6.47297      6.51533        -0.006151     -0.001871     -0.004508
     -1.28272      5.12489     11.00449         0.008289      0.001679      0.002841
      5.40555      1.35939      6.24984         0.004006     -0.009105     -0.009486
      5.40952      6.46054      6.42417        -0.002382     -0.013256     -0.003644
     -2.97754      7.71862      7.81579        -0.010915      0.002321      0.004315
      3.84748      4.12427      3.07212        -0.006187     -0.002693     -0.003084
      3.40830      7.84594     11.40783        -0.003336      0.001886      0.004156
     10.02951      3.98175      6.61773         0.003810      0.001748     -0.002541
      3.03811      0.11534      1.74540         0.007845     -0.001821     -0.005243
      1.56237      5.11903      7.73346        -0.008344      0.000656     -0.004565
      1.75816     10.28962      7.98770        -0.006307     -0.006002      0.009312
      1.95845      2.74902     12.75340         0.005660      0.003839      0.002677
      5.32617      9.28472      1.92755         0.005878      0.001128     -0.001459
      4.22047     11.58186     12.74431         0.000951     -0.001931      0.004430
     10.71085      0.27134      1.52165         0.010479      0.005555     -0.004766
     11.97377      1.09894      1.50032        -0.005042     -0.001419      0.000302
     -1.34913      8.79864     10.74286        -0.007685      0.007249     -0.010080
      0.14864      5.46052     11.40376         0.001500     -0.000291     -0.007282
     -1.95379      6.58980      7.30791        -0.007467      0.003129      0.001938
      2.03179      6.55834      7.51986        -0.002170     -0.008971     -0.008240
      6.82006      1.70282      6.70185        -0.001275      0.007833     -0.013456
      5.05892     10.34645     12.59821        -0.013453      0.002501      0.009678
      6.72783      9.78961      2.08605         0.006716      0.001500      0.004533
     -5.12795     10.48607     12.69819        -0.005593     -0.010008     -0.001887
      8.59851      3.01114      3.62164         0.011429     -0.004422      0.001942
      4.84108      5.07662      6.91337        -0.018200      0.007291      0.007803
      4.75658      3.01190      2.60126        -0.001033      0.003300      0.002104
      2.27379      8.79838     11.77431        -0.004672      0.003303     -0.005614
      0.33808      9.94654      7.58179        -0.005711     -0.000128      0.015212
      9.03159      4.97236      7.22193         0.002969     -0.001304      0.000647
      0.43588      2.60523     12.69194        -0.006925     -0.001943      0.001833
      2.25673      1.34459      2.22600         0.021162     -0.000903     -0.004216
      7.04705      6.43055      2.52010         0.002083      0.002713      0.005272
     11.24743      3.24554      2.82002         0.016071      0.001737     -0.004907
     -2.37376     10.90936     11.96137        -0.011023     -0.003373     -0.006452
     -1.70915      3.73075     11.41290        -0.001045     -0.002167     -0.003870
     11.34033      4.07630      7.51809        -0.007476      0.003067      0.004789
      4.35846      7.53015      6.88143        -0.000451      0.001303     -0.006578
     -1.77875     11.68240      6.77572        -0.003372      0.000662      0.001317
      4.27471      7.54587     12.62387        -0.001241     -0.000856      0.001724
      4.88789      8.30157      2.99687         0.002483      0.004741      0.003582
      4.43719      0.15289      2.36068         0.012221     -0.000711     -0.008268
     -4.22529      7.59214      6.95835        -0.010342     -0.007079      0.003669
      2.41837      3.90687     11.84958         0.008450     -0.002554      0.002515
      2.41484      4.00283      2.62363         0.002582      0.000020     -0.013199
      2.95474     11.54110     11.92636        -0.005455      0.003548      0.010688
      8.91255      8.13763      3.14645         0.009707     -0.001686      0.004652
      2.27705     11.53739      7.31087        -0.007562     -0.001999      0.009652
      2.37698      4.14541      6.83527         0.006169     -0.001095      0.000535
     -4.03609      8.21706     11.89412        -0.005407     -0.000791      0.002485
      9.55386      0.88704      2.23527         0.009161     -0.001234      0.010315
     -0.00094      2.95091      1.62681         0.009909      0.001702     -0.007395
      0.20864     10.79768     11.58289         0.008154      0.003624     -0.003728
     -2.24355      6.16459     11.47907        -0.000279     -0.003000     -0.003268
      0.10485      4.96110      7.22432        -0.015317      0.010695      0.008613
      2.64630      9.05707      7.47835        -0.004664     -0.004649     -0.000320
      4.44429      2.50852      6.79966        -0.011111     -0.003611      0.001996
      7.09128      8.39291     12.69614         0.002638     -0.002693     -0.004184
      4.32386     10.53418      2.17790         0.006503     -0.003544     -0.003231
      2.59786      1.49060     12.21888         0.002605     -0.002461      0.003418
      9.58585      5.57850      2.74849         0.006605      0.004721     -0.001104
      6.71226      6.71323      7.13486         0.004803     -0.001915      0.001205
      7.02844      1.15279      2.57811         0.002253     -0.000635      0.005940
     -2.30395      9.04082      7.54639        -0.003123     -0.000569      0.002605
      2.81263      6.55538     10.83343         0.003370      0.004423      0.004536
      4.35457      5.48794      2.68138         0.002140     -0.004106      0.000071
     11.69095      1.21718     12.54664        -0.009483      0.003928      0.000914
     -4.35772     10.51614      2.20851        -0.000318      0.005535      0.001664
      9.54241      2.55645      6.77558         0.005392      0.005977     -0.000685
     11.74025      3.30284     14.41499        -0.005886     -0.003821     -0.007153
     -1.40649     11.10425      9.50473        -0.012521      0.009001     -0.003537
     -1.27205      5.11906      9.42714         0.001506      0.003151      0.001232
      4.34535      8.50773     10.37557        -0.005011      0.006434      0.006763
      5.24677      1.39742      4.75840        -0.005807     -0.003076     -0.003864
      4.99045      8.76035      0.55929         0.002159     -0.008804      0.001293
      3.16895      0.13496      0.23886         0.000089     -0.001932     -0.005105
     10.46591      4.35341      5.22963         0.003044     -0.009809      0.002002
      5.41466      6.45566      4.94015        -0.004687      0.002871     -0.002556
     -3.28060      7.43017      9.26100        -0.007877     -0.001690     -0.000409
      1.68473      4.69569      9.16736        -0.003883     -0.005697     -0.005968
      3.82379      4.05305      4.66697        -0.001445      0.003936      0.003177
      3.69790     11.59603     14.29179         0.004902      0.003617      0.008101
     -4.92325      8.59358      0.14987         0.000411      0.003493      0.003676
      8.60626      0.63579      4.70077         0.006610     -0.012086     -0.000054
      2.04055     10.34502      9.46496        -0.007959      0.018200      0.008405
      2.39782      3.07383     14.18319         0.008439      0.000496     -0.010765
      8.21974      6.28327      4.86461         0.000085      0.013597      0.003655
 -----------------------------------------------------------------------------------
    total drift:                                0.238896      0.323628      0.033777


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.64448958 eV

  energy  without entropy=    -1001.61739264  energy(sigma->0) =    -1001.63094111
 
 d Force = 0.2101473E-05[-0.702E-04, 0.744E-04]  d Energy =-0.3520798E-04 0.373E-04
 d Force =-0.1882211E+00[-0.188E+00,-0.188E+00]  d Ewald  =-0.1501431E+00-0.381E-01


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


    POTLOK:  cpu time      2.5182: real time      2.5246


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


 stress matrix after NEB project (eV)
     -0.19684     -0.00696      0.00175
     -0.00473     -0.09851     -0.04476
      0.00033     -0.04371     -0.13274
  FORCES: max atom, RMS     0.021715    0.010761
  FORCE total and by dimension    0.112346    0.021162
  Stress total and by dimension    0.264685    0.196836


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     94.3043: real time     94.5773
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55799. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7151. kBytes
   fftplans  :       1624. kBytes
   grid      :       6607. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3329.417
                            User time (sec):     3298.613
                          System time (sec):       30.804
                         Elapsed time (sec):     3340.011
  
                   Maximum memory used (kb):      364264.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3896357
                          Major page faults:            0
                 Voluntary context switches:        44626
