 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.04  14:53:10
 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  0.673  0.315  0.255-  47 2.10   9 2.82
   2  0.320  0.871  0.785-  75 1.57  93 1.59  57 1.64  39 1.65
   3  0.659  0.550  0.453-  84 1.58  60 1.58 100 1.61  48 1.68
   4  0.345  0.450  0.779-  66 1.58  40 1.59 102 1.63  87 1.67   8 3.12
   5  0.676  0.125  0.455-  43 1.58 106 1.61  70 1.65  91 1.66   9 3.12
   6  0.337  0.890  0.547-  86 1.58  61 1.58  93 1.62  51 1.68
   7  0.658  0.548  0.214-  63 1.59  88 1.59 100 1.60  55 1.70
   8  0.333  0.453  0.544-  42 1.58 102 1.60  71 1.65  77 1.66   4 3.12
   9  0.667  0.112  0.221-  47 1.61 106 1.61  73 1.63  85 1.64   1 2.82   5 3.12
  10  0.008  0.223  0.119-  56 1.68  92 1.74  74 1.75  38 1.79
  11  0.115  0.448  0.787-  40 1.71  58 1.73  76 1.75  94 1.77
  12  0.550  0.679  0.535-  60 1.70  42 1.74  78 1.76  95 1.77
  13  0.449  0.125  0.465-  61 1.71  43 1.74  79 1.76  96 1.77
  14  0.783  0.010  0.880-  68 1.67  89 1.74 104 1.75  44 1.80
  15  0.893  0.344  0.205-  56 1.67  83 1.77  99 1.78  47 1.79
  16  0.122  0.673  0.536-  65 1.67  86 1.71 101 1.77  41 1.82
  17  0.454  0.321  0.208-  88 1.71  67 1.74 103 1.75  49 1.77
  18  0.767  0.779  0.120-  63 1.69  81 1.74  97 1.76  45 1.78
  19  0.227  0.989  0.113-  54 1.73  90 1.74  64 1.74  98 1.74
  20  0.548  0.895  0.797-  68 1.67  75 1.72 107 1.77  50 1.81
  21  0.990  0.768  0.882-  72 1.73  80 1.73  46 1.74 105 1.75
  22  0.230  0.226  0.880-  66 1.71 108 1.72  53 1.75  82 1.75
  23  0.880  0.554  0.463-  65 1.67  84 1.71 109 1.78  52 1.81
  24  0.108  0.442  0.548-  41 1.50  94 1.50  77 1.54  59 1.59
  25  0.992  0.771  0.115-  90 1.50  45 1.51 105 1.52  69 1.58
  26  0.218  0.996  0.877-  82 1.51  98 1.52  46 1.53  57 1.55
  27  0.440  0.093  0.223-  96 1.51  64 1.52  49 1.53  85 1.56
  28  0.771  0.781  0.879-  44 1.51  97 1.51  80 1.51  62 1.59
  29  0.556  0.675  0.779-  95 1.50  50 1.50  87 1.53  62 1.59
  30  0.894  0.337  0.449-  99 1.50  52 1.50  91 1.54  59 1.60
  31  0.009  0.217  0.877-  92 1.52  89 1.52  58 1.53  53 1.53
  32  0.560  0.903  0.551- 107 1.50  78 1.51  51 1.54  70 1.56
  33  0.105  0.659  0.780- 101 1.50  76 1.52  72 1.53  39 1.57
  34  0.220  0.210  0.123-  74 1.52  67 1.52 108 1.52  54 1.54
  35  0.786  0.007  0.124- 104 1.51  38 1.52  81 1.52  73 1.57
  36  0.879  0.556  0.218- 109 1.49  83 1.51  55 1.53  69 1.59
  37  0.439  0.338  0.450- 103 1.50  79 1.51  48 1.54  71 1.56
  38  0.891  0.101  0.168-  35 1.52  10 1.79
  39  0.210  0.758  0.829-  33 1.57   2 1.65
  40  0.251  0.482  0.800-   4 1.59  11 1.71
  41  0.132  0.551  0.503-  24 1.50  16 1.82
  42  0.415  0.576  0.510-   8 1.58  12 1.74
  43  0.586  0.158  0.484-   5 1.58  13 1.74
  44  0.792  0.892  0.840-  28 1.51  14 1.80
  45  0.903  0.800  0.139-  25 1.51  18 1.78
  46  0.097  0.905  0.867-  26 1.53  21 1.74
  47  0.752  0.237  0.185-   9 1.61  15 1.79   1 2.10
  48  0.542  0.438  0.494-  37 1.54   3 1.68
  49  0.461  0.201  0.173-  27 1.53  17 1.77
  50  0.537  0.763  0.826-  29 1.50  20 1.81
  51  0.456  0.899  0.505-  32 1.54   6 1.68
  52  0.877  0.426  0.496-  30 1.50  23 1.81
  53  0.107  0.211  0.830-  31 1.53  22 1.75
  54  0.203  0.095  0.153-  34 1.54  19 1.73
  55  0.777  0.555  0.171-  36 1.53   7 1.70
  56  0.995  0.334  0.148-  15 1.67  10 1.68
  57  0.293  0.972  0.807-  26 1.55   2 1.64
  58  0.020  0.329  0.851-  31 1.53  11 1.73
  59  0.004  0.344  0.492-  24 1.59  30 1.60
  60  0.648  0.656  0.481-   3 1.58  12 1.70
  61  0.351  0.009  0.528-   6 1.58  13 1.71
  62  0.666  0.685  0.824-  29 1.59  28 1.59
  63  0.669  0.663  0.181-   7 1.59  18 1.69
  64  0.338  0.995  0.178-  27 1.52  19 1.74
  65  0.001  0.661  0.500-  23 1.67  16 1.67
  66  0.338  0.348  0.838-   4 1.58  22 1.71
  67  0.327  0.301  0.167-  34 1.52  17 1.74
  68  0.664  0.002  0.841-  14 1.67  20 1.67
  69  0.980  0.675  0.187-  25 1.58  36 1.59
  70  0.661  0.018  0.521-  32 1.56   5 1.65
  71  0.340  0.356  0.478-  37 1.56   8 1.65
  72  0.007  0.675  0.807-  33 1.53  21 1.73
  73  0.685  0.021  0.158-  35 1.57   9 1.63
  74  0.124  0.221  0.166-  34 1.52  10 1.75
  75  0.426  0.888  0.840-   2 1.57  20 1.72
  76  0.090  0.553  0.827-  33 1.52  11 1.75
  77  0.202  0.417  0.524-  24 1.54   8 1.66
  78  0.576  0.813  0.504-  32 1.51  12 1.76
  79  0.422  0.232  0.500-  37 1.51  13 1.76
  80  0.864  0.758  0.851-  28 1.51  21 1.73
  81  0.765  0.896  0.165-  35 1.52  18 1.74
  82  0.234  0.107  0.843-  26 1.51  22 1.75
  83  0.900  0.471  0.168-  36 1.51  15 1.77
  84  0.758  0.545  0.504-   3 1.58  23 1.71
  85  0.538  0.073  0.195-  27 1.56   9 1.64
  86  0.239  0.788  0.492-   6 1.58  16 1.71
  87  0.467  0.559  0.812-  29 1.53   4 1.67
  88  0.560  0.443  0.161-   7 1.59  17 1.71
  89  0.902  0.125  0.833-  31 1.52  14 1.74
  90  0.107  0.864  0.139-  25 1.50  19 1.74
  91  0.803  0.221  0.485-  30 1.54   5 1.66
  92  0.008  0.201  0.990-  31 1.52  10 1.74
  93  0.329  0.864  0.666-   2 1.59   6 1.62
  94  0.079  0.426  0.658-  24 1.50  11 1.77
  95  0.570  0.684  0.667-  29 1.50  12 1.77
  96  0.427  0.097  0.335-  27 1.51  13 1.77
  97  0.744  0.765  0.990-  28 1.51  18 1.76
  98  0.255  0.998  0.985-  26 1.52  19 1.74
  99  0.907  0.344  0.337-  30 1.50  15 1.78
 100  0.659  0.536  0.333-   7 1.60   3 1.61
 101  0.124  0.662  0.668-  33 1.50  16 1.77
 102  0.352  0.431  0.659-   8 1.60   4 1.63
 103  0.444  0.331  0.338-  37 1.50  17 1.75
 104  0.790  0.007  0.011-  35 1.51  14 1.75
 105  0.984  0.729  0.008-  25 1.52  21 1.75
 106  0.678  0.093  0.339-   9 1.61   5 1.61
 107  0.551  0.894  0.663-  32 1.50  20 1.77
 108  0.225  0.220  0.010-  34 1.52  22 1.72
 109  0.877  0.552  0.330-  36 1.49  23 1.78
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.9289495589
 B/A-ratio  =     0.9954604701
 C/A-ratio  =     0.9556132000
 COS(alpha) =     0.0003894398
 COS(beta)  =     0.0115036455
 COS(gamma) =     0.5020659337
  
  Lattice vectors:
  
 A1 = (   6.9650221819,  12.0622902603,   0.0724947923)
 A2 = (  -6.9034498428,  12.0249960883,   0.0019312070)
 A3 = (   0.0807476808,   0.0501961417,  13.3103484857)


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 :    2223.0770

  direct lattice vectors                    reciprocal lattice vectors
    13.868472025  0.037294172  0.070563585     0.071997861  0.041333466 -0.000592655
    -6.903449843 12.024996088  0.001931207    -0.000221700  0.083032884 -0.000311790
     0.080747681  0.050196142 13.310348486    -0.000381658 -0.000231173  0.075132700

  length of vectors
    13.868701683 13.865718675 13.310688061     0.083021074  0.083033765  0.075134025

  position of ions in fractional coordinates (direct lattice)
     0.672550300  0.315152250  0.254780933
     0.319689063  0.870805475  0.784739592
     0.658933531  0.550410799  0.453248387
     0.345277148  0.450352269  0.778629402
     0.675831820  0.124951636  0.454776378
     0.336987519  0.890302490  0.546729767
     0.658069167  0.548423425  0.213613567
     0.333309073  0.452736155  0.544482135
     0.667450652  0.112170699  0.220883537
     0.008263921  0.223345175  0.119084584
     0.115151608  0.447594307  0.786543995
     0.550498050  0.679351290  0.535237165
     0.448585807  0.124626292  0.465371805
     0.782562600  0.010404769  0.879628763
     0.892616190  0.344392033  0.204646341
     0.121767386  0.673062231  0.535911516
     0.454452910  0.321157190  0.208231429
     0.767297947  0.778824725  0.120437879
     0.226527304  0.989442639  0.113392847
     0.547680986  0.895313478  0.796505343
     0.989755791  0.768015131  0.881617052
     0.230400104  0.225551236  0.880168904
     0.879960384  0.554279283  0.463380509
     0.107615730  0.441916838  0.547804401
     0.992467869  0.770859298  0.114963083
     0.217811517  0.995820541  0.877356554
     0.439604436  0.093218725  0.222979762
     0.770834446  0.780799151  0.879163471
     0.555879379  0.675312111  0.778855312
     0.894155564  0.337448652  0.449014161
     0.008982473  0.216750983  0.877043493
     0.559905956  0.903226946  0.550963983
     0.105334471  0.659442268  0.779963701
     0.219721624  0.209524531  0.123469297
     0.786167408  0.007090497  0.123945264
     0.878623347  0.556278481  0.217744471
     0.438996066  0.337690334  0.450427560
     0.890672435  0.101281098  0.168336859
     0.209918124  0.757992362  0.828852002
     0.251093371  0.482107042  0.799619824
     0.131951541  0.551078593  0.503113121
     0.415004404  0.576488074  0.509953094
     0.585791534  0.158076155  0.484157903
     0.792318559  0.891675487  0.839975705
     0.903328505  0.800370889  0.138938637
     0.096563936  0.904757936  0.866523619
     0.752449306  0.237457324  0.185002979
     0.542265211  0.437692748  0.494101899
     0.460591209  0.201243140  0.172700703
     0.536739394  0.763089157  0.825875180
     0.456057906  0.898671685  0.505261651
     0.877069037  0.426182188  0.495719692
     0.107491903  0.210731556  0.830470529
     0.202700112  0.094648992  0.152795642
     0.777138706  0.554709298  0.171459030
     0.995028269  0.334020652  0.148132328
     0.292636843  0.971568151  0.807175501
     0.020024378  0.329411377  0.851482366
     0.004490777  0.344169278  0.491784412
     0.648222031  0.655974624  0.480613799
     0.350766032  0.009263394  0.527945250
     0.666098378  0.684549472  0.823755224
     0.669217524  0.663475385  0.180595441
     0.337540993  0.995182019  0.178121885
     0.000970155  0.660949367  0.499852034
     0.338424925  0.348363265  0.838167506
     0.327396428  0.300560599  0.166704735
     0.664409754  0.001909360  0.840726849
     0.980282486  0.674590166  0.186931597
     0.661097497  0.017602707  0.520534152
     0.339777498  0.355991193  0.477695481
     0.006869540  0.675243991  0.807276889
     0.685202442  0.020662211  0.158219985
     0.123826204  0.220668535  0.166408192
     0.426363448  0.887581242  0.839548713
     0.089624818  0.553008008  0.827018670
     0.201758220  0.416714864  0.524190401
     0.576431988  0.813284062  0.503551608
     0.422471398  0.232300257  0.499768230
     0.864019764  0.758446373  0.851178686
     0.764948912  0.895734015  0.164708248
     0.234417791  0.106536933  0.842828015
     0.900427823  0.471097874  0.168489694
     0.758375159  0.544806749  0.504097585
     0.537882562  0.073328508  0.195223780
     0.239426414  0.787803706  0.492302377
     0.466758846  0.558774036  0.811712462
     0.560292244  0.442754456  0.161401422
     0.902108794  0.125117846  0.832722169
     0.106679519  0.864214763  0.138823918
     0.803476251  0.221139187  0.484787873
     0.007889303  0.201411289  0.990103219
     0.328913850  0.863525225  0.666072231
     0.078521771  0.426397537  0.657978400
     0.569777523  0.684012508  0.666785082
     0.426887097  0.096969206  0.335291925
     0.744484220  0.765444679  0.990485429
     0.255013294  0.997761085  0.984988443
     0.906608769  0.343791132  0.337072887
     0.658657865  0.535923994  0.333005913
     0.123871306  0.662083535  0.668436724
     0.351643830  0.431231290  0.658775453
     0.443844906  0.330972040  0.338160432
     0.789870592  0.007367292  0.010772256
     0.984169924  0.729440621  0.007992595
     0.678487401  0.093125399  0.338604512
     0.550548660  0.894024122  0.663327059
     0.224812299  0.219551951  0.009615056
     0.876896544  0.551690420  0.329530497

  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)
     0.071997861  0.041333466 -0.000592655     1.000000000  0.000000000 -0.000000000
    -0.000221700  0.083032884 -0.000311790    -0.000000000  1.000000000 -0.000000000
    -0.000381658 -0.000231173  0.075132700    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083021074  0.083033765  0.075134025

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 564480
   max r-space proj   IRMAX =   2643   max aug-charges    IRDMAX=   9561
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   80
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  160
   support grid    NGXF=   168 NGYF=  168 NGZF=  160
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.07, 10.07,  9.99 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.14, 20.14, 19.98 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.70 27.69 26.58*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.440E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.40       137.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.150204  2.173570 18.000082  1.322969
  Thomas-Fermi vector in A             =   2.286869
 
 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 :     2223.08
      direct lattice vectors                 reciprocal lattice vectors
    13.868472025  0.037294172  0.070563585     0.071997861  0.041333466 -0.000592655
    -6.903449843 12.024996088  0.001931207    -0.000221700  0.083032884 -0.000311790
     0.080747681  0.050196142 13.310348486    -0.000381658 -0.000231173  0.075132700

  length of vectors
    13.868701683 13.865718675 13.310688061     0.083021074  0.083033765  0.075134025


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2223.95
      direct lattice vectors                 reciprocal lattice vectors
    13.863908206  0.034144976  0.070317853     0.072030868  0.041358658 -0.000590629
    -6.903910900 12.023986578  0.002114660    -0.000202961  0.083050611 -0.000311921
     0.080398855  0.050234149 13.322775038    -0.000380148 -0.000231474  0.075062604

  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) 
   0.67255030  0.31515225  0.25478093
   0.31968906  0.87080547  0.78473959
   0.65893353  0.55041080  0.45324839
   0.34527715  0.45035227  0.77862940
   0.67583182  0.12495164  0.45477638
   0.33698752  0.89030249  0.54672977
   0.65806917  0.54842342  0.21361357
   0.33330907  0.45273616  0.54448213
   0.66745065  0.11217070  0.22088354
   0.00826392  0.22334517  0.11908458
   0.11515161  0.44759431  0.78654400
   0.55049805  0.67935129  0.53523717
   0.44858581  0.12462629  0.46537181
   0.78256260  0.01040477  0.87962876
   0.89261619  0.34439203  0.20464634
   0.12176739  0.67306223  0.53591152
   0.45445291  0.32115719  0.20823143
   0.76729795  0.77882472  0.12043788
   0.22652730  0.98944264  0.11339285
   0.54768099  0.89531348  0.79650534
   0.98975579  0.76801513  0.88161705
   0.23040010  0.22555124  0.88016890
   0.87996038  0.55427928  0.46338051
   0.10761573  0.44191684  0.54780440
   0.99246787  0.77085930  0.11496308
   0.21781152  0.99582054  0.87735655
   0.43960444  0.09321873  0.22297976
   0.77083445  0.78079915  0.87916347
   0.55587938  0.67531211  0.77885531
   0.89415556  0.33744865  0.44901416
   0.00898247  0.21675098  0.87704349
   0.55990596  0.90322695  0.55096398
   0.10533447  0.65944227  0.77996370
   0.21972162  0.20952453  0.12346930
   0.78616741  0.00709050  0.12394526
   0.87862335  0.55627848  0.21774447
   0.43899607  0.33769033  0.45042756
   0.89067244  0.10128110  0.16833686
   0.20991812  0.75799236  0.82885200
   0.25109337  0.48210704  0.79961982
   0.13195154  0.55107859  0.50311312
   0.41500440  0.57648807  0.50995309
   0.58579153  0.15807615  0.48415790
   0.79231856  0.89167549  0.83997571
   0.90332851  0.80037089  0.13893864
   0.09656394  0.90475794  0.86652362
   0.75244931  0.23745732  0.18500298
   0.54226521  0.43769275  0.49410190
   0.46059121  0.20124314  0.17270070
   0.53673939  0.76308916  0.82587518
   0.45605791  0.89867169  0.50526165
   0.87706904  0.42618219  0.49571969
   0.10749190  0.21073156  0.83047053
   0.20270011  0.09464899  0.15279564
   0.77713871  0.55470930  0.17145903
   0.99502827  0.33402065  0.14813233
   0.29263684  0.97156815  0.80717550
   0.02002438  0.32941138  0.85148237
   0.00449078  0.34416928  0.49178441
   0.64822203  0.65597462  0.48061380
   0.35076603  0.00926339  0.52794525
   0.66609838  0.68454947  0.82375522
   0.66921752  0.66347539  0.18059544
   0.33754099  0.99518202  0.17812189
   0.00097015  0.66094937  0.49985203
   0.33842492  0.34836326  0.83816751
   0.32739643  0.30056060  0.16670474
   0.66440975  0.00190936  0.84072685
   0.98028249  0.67459017  0.18693160
   0.66109750  0.01760271  0.52053415
   0.33977750  0.35599119  0.47769548
   0.00686954  0.67524399  0.80727689
   0.68520244  0.02066221  0.15821998
   0.12382620  0.22066854  0.16640819
   0.42636345  0.88758124  0.83954871
   0.08962482  0.55300801  0.82701867
   0.20175822  0.41671486  0.52419040
   0.57643199  0.81328406  0.50355161
   0.42247140  0.23230026  0.49976823
   0.86401976  0.75844637  0.85117869
   0.76494891  0.89573402  0.16470825
   0.23441779  0.10653693  0.84282802
   0.90042782  0.47109787  0.16848969
   0.75837516  0.54480675  0.50409758
   0.53788256  0.07332851  0.19522378
   0.23942641  0.78780371  0.49230238
   0.46675885  0.55877404  0.81171246
   0.56029224  0.44275446  0.16140142
   0.90210879  0.12511785  0.83272217
   0.10667952  0.86421476  0.13882392
   0.80347625  0.22113919  0.48478787
   0.00788930  0.20141129  0.99010322
   0.32891385  0.86352523  0.66607223
   0.07852177  0.42639754  0.65797840
   0.56977752  0.68401251  0.66678508
   0.42688710  0.09696921  0.33529192
   0.74448422  0.76544468  0.99048543
   0.25501329  0.99776109  0.98498844
   0.90660877  0.34379113  0.33707289
   0.65865787  0.53592399  0.33300591
   0.12387131  0.66208353  0.66843672
   0.35164383  0.43123129  0.65877545
   0.44384491  0.33097204  0.33816043
   0.78987059  0.00736729  0.01077226
   0.98416992  0.72944062  0.00799259
   0.67848740  0.09312540  0.33860451
   0.55054866  0.89402412  0.66332706
   0.22481230  0.21955195  0.00961506
   0.87689654  0.55169042  0.32953050
 
 position of ions in cartesian coordinates  (Angst):
   7.17218025  3.82757580  3.43928919
  -1.51459719 10.52274587 10.46939755
   5.37526666  6.66601340  6.08045366
   1.74235469  5.46744528 10.38906240
   8.54687947  1.55057555  6.10116249
  -1.42850944 10.74589535  7.30266213
   5.35764903  6.63005426  2.89076585
   1.54101188  5.48391189  7.27164077
   8.49999174  1.38483173  2.98735118
  -1.41762845  2.69201063  1.58607177
  -1.42945639  5.42609575 10.47816459
   2.98791841  8.21659382  7.16435027
   5.39842606  1.53872018  6.22615540
  10.85214670  0.19845631 11.76340589
  10.01825425  4.18487468  2.78756540
  -2.91445015  8.12501260  7.14306120
   4.10228912  3.88931481  2.80432093
   5.27439777  9.40002553  1.65871750
  -3.67982385 11.91218390  1.52719370
   1.47906270 10.82654787 10.64213905
   8.49563510  9.31654484 11.80595411
   1.70928735  2.76502639 11.73204829
   8.41468364  6.72128352  6.23091965
  -1.51405104  5.34555935  7.29991466
   8.45170738  9.31236401  1.60171948
  -3.78303972 12.02690113 11.69521418
   5.47111613  1.14854221  2.99913843
   5.37107859  9.46198499 11.75787290
   3.11010509  8.18045209 10.40736463
  10.10726844  4.11370429  6.04028147
  -1.30093714  2.65078892 11.67480696
   1.57414723 10.90983799  7.37477591
  -3.02861819  7.97287022 10.39029497
   1.61073097  2.53392369  1.65932835
  10.86400010  0.12080423  1.70524313
   8.36250508  6.73294402  2.96132790
   3.79334736  4.09970666  6.02697708
  11.66666958  1.25957156  2.30366689
  -2.25459074  9.16428908 11.04858540
   0.21864706  5.84683745 10.66186762
  -1.93375196  6.65689329  6.70698619
   1.81689799  6.97334176  6.81805091
   7.07185733  1.94701461  6.48595124
   4.90043686 10.79410664 11.23800021
   7.01368479  9.66511988  1.91460946
  -4.83678702 10.92680805 11.54229251
   8.81098599  2.89277180  2.51600823
   4.53869756  5.30827892  6.61577791
   5.01236955  2.44579425  2.33159615
   2.24249506  9.23761712 11.03203439
   0.16169011 10.84889399  6.75912526
   9.26150826  5.18243192  6.66091404
   0.10303228  2.57974138 11.06184413
   2.17007416  1.15338304  2.04824928
   6.96216351  6.70796647  2.33808839
  11.50558824  4.06114146  2.04255074
  -2.58356858 11.73453395 10.76631301
  -1.92761216  4.00465845 11.33557618
  -2.27396468  4.16348739  6.54680345
   4.50016964  7.93639215  6.44414484
   4.84326988  0.15097462  7.05190445
   4.57853010  8.29789564 11.01279339
   4.71533813  8.01231202  2.45229195
  -2.17462840 11.98858922  2.39660437
  -4.50901435  7.97304038  6.65454966
   2.35620836  4.24376095 11.18085483
   2.47904420  3.63481794  2.24258083
   9.26905366  0.08993990 11.23725416
   8.95311516  8.15788618  2.55859972
   9.08892466  0.26245637  6.97517437
   2.29320019  4.31744289  6.38295673
  -4.50105727  8.16058473 10.74692550
   9.37284626  0.28195909  2.15435338
   0.20734316  2.66650932  2.22411480
  -0.14657142 10.73120394 11.20648577
  -2.50792392  6.69477477 11.01529892
  -0.03636477  5.04483135  6.99219845
   2.42042579  9.82651156  6.74469311
   4.29571473  2.83425184  6.68234902
   6.81546813  9.19526346 11.39191798
   4.43831755 10.80799388  2.24803156
   2.58360060  1.33215533 11.23508170
   9.24896268  5.70698833  2.30710374
   6.79716333  6.60488575  6.76428033
   6.96915345  0.91163438  2.63659308
  -2.07833256  9.50697737  6.57113239
   2.68130737  6.77740781 10.83819102
   4.72689692  5.35311796  2.18870045
  11.71436618  1.57998445 11.14771992
  -4.47537164 10.40312609  1.85699140
   9.65551012  2.71349732  6.50981876
  -1.20107161  2.47196354 13.17956455
  -1.34598677 10.42958828  8.89053050
  -1.80150680  5.16338510  8.76428604
   3.23373895  8.27996715  8.91666831
   5.27792375  1.19880509  4.49316232
   5.12062903  9.28195275 13.23771794
  -3.27181334 12.05702628 13.13046096
  10.22715137  4.18481800  4.55119509
   5.46174322  6.48576364  4.47993699
  -2.79878002  7.99972454  8.90714516
   1.95297362  5.23173682  8.79417689
   3.89790746  4.01346466  4.53299166
  10.90430831  0.11858995  0.19913281
   8.61392170  8.80862561  0.17723948
   8.79403855  1.16213283  4.55500041
   1.51698012 10.80446529  8.86968955
   1.60291359  2.64897817  0.14426730
   8.37925687  6.68331943  4.44910814
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74217

 maximum and minimum number of plane-waves per node :      1860     1850

 maximum number of plane-waves:     74217
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   26
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -26


 real space projection operators:
  total allocation   :      43050.63 KBytes
  max/ min on nodes  :       1479.47        918.12


 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    54556. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6644. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
     INWAV:  cpu time      2.9495: real time      2.9624
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 53
  (NGX  =168   NGY  =168   NGZ  =160)
  gives a total of 160325 points

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


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


 Maximum index for non-local projection operator          388
 Maximum index for augmentation-charges          471 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0033: real time      0.0033


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




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


    POTLOK:  cpu time      0.4808: real time      0.4827
    SETDIJ:  cpu time      1.8330: real time      1.8376
    TRIAL :  cpu time      3.3143: real time      3.3265
    CORREC:  cpu time      0.0004: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.6371: real time      5.6561

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.1006377E+04  (-0.1010595E-02)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1650880 magnetization      -0.0272422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.26618850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34758637
  PAW double counting   =     84727.95958842   -92161.12053280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.63437585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37703534 eV

  energy without entropy =    -1006.37703534  energy(sigma->0) =    -1006.37703534


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




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


    TRIAL :  cpu time      2.8859: real time      2.8943
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8934: real time      2.9018

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1635918E-03  (-0.1635910E-03)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1650880 magnetization      -0.0272422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.26618850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34758637
  PAW double counting   =     84727.95958842   -92161.12053280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.63453944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37719893 eV

  energy without entropy =    -1006.37719893  energy(sigma->0) =    -1006.37719893


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




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


    TRIAL :  cpu time      3.4131: real time      3.4226
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4140: real time      3.4239

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.2114804E-04  (-0.2114802E-04)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1650880 magnetization      -0.0272422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.26618850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34758637
  PAW double counting   =     84727.95958842   -92161.12053280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.63456059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37722008 eV

  energy without entropy =    -1006.37722008  energy(sigma->0) =    -1006.37722008


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




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


    TRIAL :  cpu time      3.0557: real time      3.0644
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0567: real time      3.0657

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.4544447E-05  (-0.4544356E-05)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1650880 magnetization      -0.0272422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.26618850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34758637
  PAW double counting   =     84727.95958842   -92161.12053280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.63456514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37722462 eV

  energy without entropy =    -1006.37722462  energy(sigma->0) =    -1006.37722462


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




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


    TRIAL :  cpu time      2.3043: real time      2.3109
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1364: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      2.4420: real time      2.4494

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.2226458E-05  (-0.2226138E-05)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1742061 magnetization      -0.0273040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.26618850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34758637
  PAW double counting   =     84727.95958842   -92161.12053280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.63456736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37722685 eV

  energy without entropy =    -1006.37722685  energy(sigma->0) =    -1006.37722685


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




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


    POTLOK:  cpu time      0.3955: real time      0.3965
    SETDIJ:  cpu time      1.7765: real time      1.7815
    TRIAL :  cpu time      1.8042: real time      1.8108
    CORREC:  cpu time      3.2410: real time      3.2506
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3569: real time      7.3797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195661E-03  (-0.5066759E-05)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1744322 magnetization      -0.0273139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.12447607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34839930
  PAW double counting   =     84726.71500820   -92160.24508021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.40808467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37734641 eV

  energy without entropy =    -1006.37734641  energy(sigma->0) =    -1006.37734641


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




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


    POTLOK:  cpu time      0.4086: real time      0.4097
    SETDIJ:  cpu time      1.8586: real time      1.8636
    TRIAL :  cpu time      1.7601: real time      1.7658
    CORREC:  cpu time      3.1261: real time      3.1350
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.2933: real time      7.3146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4713380E-05  (-0.4678632E-06)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1744215 magnetization      -0.0273164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.20696599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35149545
  PAW double counting   =     84726.81805522   -92160.38023683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.29658600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37735113 eV

  energy without entropy =    -1006.37735113  energy(sigma->0) =    -1006.37735113


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




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


    POTLOK:  cpu time      0.4089: real time      0.4103
    SETDIJ:  cpu time      1.8635: real time      1.8687
    TRIAL :  cpu time      1.8173: real time      1.8225
    CORREC:  cpu time      3.2330: real time      3.2424
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.4655: real time      7.4874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032749E-06  (-0.1217880E-06)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1743803 magnetization      -0.0273172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.22521534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35214578
  PAW double counting   =     84726.84287927   -92160.40906779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.27498018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37735123 eV

  energy without entropy =    -1006.37735123  energy(sigma->0) =    -1006.37735123


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




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


    POTLOK:  cpu time      0.4131: real time      0.4141
    SETDIJ:  cpu time      1.9224: real time      1.9275
    TRIAL :  cpu time      1.8428: real time      1.8476
    CORREC:  cpu time      3.2361: real time      3.2441
    EDDIAG:  cpu time      0.5027: real time      0.5043
    CHARGE:  cpu time      0.1359: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      8.0542: real time      8.0751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4880712E-07  (-0.8185807E-07)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1743411 magnetization      -0.0273177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.67105090
  Ewald energy   TEWEN  =     -5836.61100547
  -Hartree energ DENC   =    -63935.23009311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35229603
  PAW double counting   =     84726.85086934   -92160.41617060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.27113987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37735118 eV

  energy without entropy =    -1006.37735118  energy(sigma->0) =    -1006.37735118


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


  average scaling for gradient   0.7605


 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 -86.5499       2 -52.8078       3 -52.0579       4 -52.4924       5 -53.3465
       6 -52.1447       7 -52.2863       8 -53.2117       9 -53.4639      10-104.5694
      11-105.3490      12-105.1177      13-105.1388      14-104.7081      15-105.0720
      16-104.4615      17-105.2171      18-105.5305      19-105.7939      20-104.5910
      21-106.0570      22-105.0520      23-104.4880      24 -85.6471      25 -85.5427
      26 -85.1290      27 -85.1143      28 -85.3718      29 -85.4103      30 -85.6487
      31 -84.2649      32 -85.0963      33 -84.9263      34 -84.3842      35 -84.8546
      36 -85.4111      37 -85.0965      38-124.8516      39-125.7660      40-124.0735
      41-125.3047      42-124.2554      43-124.2751      44-125.2070      45-125.5498
      46-125.4381      47-124.9942      48-125.5674      49-125.2414      50-125.1959
      51-125.5789      52-125.3370      53-124.5823      54-124.8498      55-125.8598
      56-122.6049      57-125.7857      58-124.6122      59-126.7750      60-123.6060
      61-123.6442      62-126.5706      63-123.8455      64-125.1738      65-122.3594
      66-123.8025      67-124.5727      68-122.4686      69-126.6547      70-125.8337
      71-125.8105      72-125.2224      73-125.7825      74-124.5422      75-123.8754
      76-125.0151      77-126.2414      78-125.0656      79-125.0691      80-125.5217
      81-125.0267      82-125.0832      83-125.3267      84-123.5015      85-125.9956
      86-123.5488      87-125.8225      88-123.8389      89-124.5058      90-125.5827
      91-126.2524      92-124.5686      93-124.7981      94-125.5090      95-125.3355
      96-125.1421      97-125.4450      98-125.3330      99-125.5018     100-124.5675
     101-124.9703     102-124.9898     103-125.1642     104-124.9780     105-125.6249
     106-125.4001     107-125.0766     108-124.7417     109-125.2599
 
 
 
 E-fermi :   1.2190     XC(G=0):  -6.8437     alpha+bet : -6.3259

 Fermi energy:         1.2189589850

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4147      1.00000
      2    -139.2928      1.00000
      3    -139.1556      1.00000
      4    -138.7426      1.00000
      5    -138.4329      1.00000
      6    -138.2226      1.00000
      7    -138.0772      1.00000
      8    -137.9919      1.00000
      9    -113.8545      1.00000
     10    -106.8806      1.00000
     11    -106.6194      1.00000
     12    -106.3548      1.00000
     13    -106.1717      1.00000
     14    -106.0399      1.00000
     15    -105.9624      1.00000
     16    -105.9423      1.00000
     17    -105.8962      1.00000
     18    -105.8751      1.00000
     19    -105.5301      1.00000
     20    -105.4126      1.00000
     21    -105.3925      1.00000
     22    -105.3125      1.00000
     23    -105.2847      1.00000
     24     -93.6539      1.00000
     25     -93.6363      1.00000
     26     -93.6097      1.00000
     27     -93.5401      1.00000
     28     -93.5236      1.00000
     29     -93.4671      1.00000
     30     -93.4114      1.00000
     31     -93.3756      1.00000
     32     -93.3314      1.00000
     33     -92.9940      1.00000
     34     -92.9686      1.00000
     35     -92.9104      1.00000
     36     -92.6925      1.00000
     37     -92.6524      1.00000
     38     -92.6000      1.00000
     39     -92.4962      1.00000
     40     -92.4282      1.00000
     41     -92.3850      1.00000
     42     -92.3463      1.00000
     43     -92.2999      1.00000
     44     -92.2628      1.00000
     45     -92.2305      1.00000
     46     -92.2056      1.00000
     47     -92.1524      1.00000
     48     -69.7886      1.00000
     49     -69.7767      1.00000
     50     -69.6864      1.00000
     51     -66.6233      1.00000
     52     -66.6102      1.00000
     53     -66.5960      1.00000
     54     -66.3637      1.00000
     55     -66.3440      1.00000
     56     -66.3350      1.00000
     57     -66.1146      1.00000
     58     -66.0887      1.00000
     59     -66.0467      1.00000
     60     -65.9318      1.00000
     61     -65.8969      1.00000
     62     -65.8736      1.00000
     63     -65.7987      1.00000
     64     -65.7777      1.00000
     65     -65.7308      1.00000
     66     -65.7258      1.00000
     67     -65.7121      1.00000
     68     -65.6931      1.00000
     69     -65.6639      1.00000
     70     -65.6607      1.00000
     71     -65.6547      1.00000
     72     -65.6413      1.00000
     73     -65.6381      1.00000
     74     -65.6320      1.00000
     75     -65.6104      1.00000
     76     -65.5689      1.00000
     77     -65.5661      1.00000
     78     -65.2990      1.00000
     79     -65.2735      1.00000
     80     -65.2020      1.00000
     81     -65.1937      1.00000
     82     -65.1528      1.00000
     83     -65.1470      1.00000
     84     -65.1394      1.00000
     85     -65.0964      1.00000
     86     -65.0814      1.00000
     87     -65.0692      1.00000
     88     -65.0678      1.00000
     89     -65.0535      1.00000
     90     -65.0153      1.00000
     91     -64.9686      1.00000
     92     -64.9507      1.00000
     93     -25.4683      1.00000
     94     -25.3756      1.00000
     95     -25.2226      1.00000
     96     -24.5736      1.00000
     97     -24.5472      1.00000
     98     -24.5319      1.00000
     99     -24.4730      1.00000
    100     -24.3773      1.00000
    101     -24.2943      1.00000
    102     -24.2516      1.00000
    103     -24.1792      1.00000
    104     -24.0808      1.00000
    105     -23.7318      1.00000
    106     -23.6010      1.00000
    107     -23.2468      1.00000
    108     -22.8967      1.00000
    109     -22.8702      1.00000
    110     -22.7860      1.00000
    111     -22.7356      1.00000
    112     -22.6597      1.00000
    113     -22.6247      1.00000
    114     -22.4753      1.00000
    115     -22.4323      1.00000
    116     -22.4000      1.00000
    117     -22.3758      1.00000
    118     -22.3074      1.00000
    119     -22.2609      1.00000
    120     -22.2419      1.00000
    121     -22.1620      1.00000
    122     -22.1554      1.00000
    123     -22.1382      1.00000
    124     -22.1154      1.00000
    125     -22.0907      1.00000
    126     -22.0416      1.00000
    127     -21.9762      1.00000
    128     -21.9417      1.00000
    129     -21.9314      1.00000
    130     -21.9098      1.00000
    131     -21.8964      1.00000
    132     -21.8741      1.00000
    133     -21.8482      1.00000
    134     -21.7941      1.00000
    135     -21.7616      1.00000
    136     -21.7535      1.00000
    137     -21.6952      1.00000
    138     -21.6777      1.00000
    139     -21.6418      1.00000
    140     -21.6144      1.00000
    141     -21.5483      1.00000
    142     -21.5121      1.00000
    143     -21.4352      1.00000
    144     -21.3233      1.00000
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    520       9.9045      0.00000
 Fermi energy:         1.2189589850

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4144      1.00000
      2    -139.2925      1.00000
      3    -139.1556      1.00000
      4    -138.7426      1.00000
      5    -138.4329      1.00000
      6    -138.2224      1.00000
      7    -138.0772      1.00000
      8    -137.9917      1.00000
      9    -113.8931      1.00000
     10    -106.8806      1.00000
     11    -106.6194      1.00000
     12    -106.3548      1.00000
     13    -106.1717      1.00000
     14    -106.0401      1.00000
     15    -105.9624      1.00000
     16    -105.9424      1.00000
     17    -105.8961      1.00000
     18    -105.8751      1.00000
     19    -105.5301      1.00000
     20    -105.4126      1.00000
     21    -105.3925      1.00000
     22    -105.3125      1.00000
     23    -105.2847      1.00000
     24     -93.6536      1.00000
     25     -93.6359      1.00000
     26     -93.6094      1.00000
     27     -93.5400      1.00000
     28     -93.5235      1.00000
     29     -93.4670      1.00000
     30     -93.4114      1.00000
     31     -93.3757      1.00000
     32     -93.3315      1.00000
     33     -92.9940      1.00000
     34     -92.9686      1.00000
     35     -92.9104      1.00000
     36     -92.6925      1.00000
     37     -92.6524      1.00000
     38     -92.6000      1.00000
     39     -92.4959      1.00000
     40     -92.4278      1.00000
     41     -92.3845      1.00000
     42     -92.3463      1.00000
     43     -92.2998      1.00000
     44     -92.2628      1.00000
     45     -92.2305      1.00000
     46     -92.2055      1.00000
     47     -92.1525      1.00000
     48     -69.8669      1.00000
     49     -69.8142      1.00000
     50     -69.7303      1.00000
     51     -66.6233      1.00000
     52     -66.6102      1.00000
     53     -66.5960      1.00000
     54     -66.3637      1.00000
     55     -66.3440      1.00000
     56     -66.3350      1.00000
     57     -66.1146      1.00000
     58     -66.0888      1.00000
     59     -66.0467      1.00000
     60     -65.9318      1.00000
     61     -65.8969      1.00000
     62     -65.8736      1.00000
     63     -65.7988      1.00000
     64     -65.7787      1.00000
     65     -65.7310      1.00000
     66     -65.7258      1.00000
     67     -65.7122      1.00000
     68     -65.6931      1.00000
     69     -65.6637      1.00000
     70     -65.6607      1.00000
     71     -65.6547      1.00000
     72     -65.6413      1.00000
     73     -65.6381      1.00000
     74     -65.6320      1.00000
     75     -65.6104      1.00000
     76     -65.5689      1.00000
     77     -65.5658      1.00000
     78     -65.2990      1.00000
     79     -65.2735      1.00000
     80     -65.2020      1.00000
     81     -65.1937      1.00000
     82     -65.1528      1.00000
     83     -65.1470      1.00000
     84     -65.1394      1.00000
     85     -65.0963      1.00000
     86     -65.0814      1.00000
     87     -65.0692      1.00000
     88     -65.0678      1.00000
     89     -65.0534      1.00000
     90     -65.0153      1.00000
     91     -64.9686      1.00000
     92     -64.9507      1.00000
     93     -25.4694      1.00000
     94     -25.3784      1.00000
     95     -25.2226      1.00000
     96     -24.5770      1.00000
     97     -24.5480      1.00000
     98     -24.5335      1.00000
     99     -24.4799      1.00000
    100     -24.3789      1.00000
    101     -24.2945      1.00000
    102     -24.2543      1.00000
    103     -24.1841      1.00000
    104     -24.0812      1.00000
    105     -23.7321      1.00000
    106     -23.6011      1.00000
    107     -23.2484      1.00000
    108     -22.9013      1.00000
    109     -22.8756      1.00000
    110     -22.7876      1.00000
    111     -22.7439      1.00000
    112     -22.6605      1.00000
    113     -22.6281      1.00000
    114     -22.4832      1.00000
    115     -22.4339      1.00000
    116     -22.4027      1.00000
    117     -22.3777      1.00000
    118     -22.3085      1.00000
    119     -22.2665      1.00000
    120     -22.2447      1.00000
    121     -22.1688      1.00000
    122     -22.1582      1.00000
    123     -22.1435      1.00000
    124     -22.1158      1.00000
    125     -22.0923      1.00000
    126     -22.0419      1.00000
    127     -21.9767      1.00000
    128     -21.9455      1.00000
    129     -21.9407      1.00000
    130     -21.9172      1.00000
    131     -21.9000      1.00000
    132     -21.8752      1.00000
    133     -21.8645      1.00000
    134     -21.7951      1.00000
    135     -21.7653      1.00000
    136     -21.7549      1.00000
    137     -21.6976      1.00000
    138     -21.6943      1.00000
    139     -21.6418      1.00000
    140     -21.6151      1.00000
    141     -21.5487      1.00000
    142     -21.5122      1.00000
    143     -21.4518      1.00000
    144     -21.3239      1.00000
    145     -21.2849      1.00000
    146     -21.2770      1.00000
    147     -21.2348      1.00000
    148     -21.1768      1.00000
    149     -21.1239      1.00000
    150     -21.0654      1.00000
    151     -20.7250      1.00000
    152     -20.6923      1.00000
    153     -20.5606      1.00000
    154     -20.5022      1.00000
    155     -20.4346      1.00000
    156     -20.2221      1.00000
    157     -20.1768      1.00000
    158     -20.1318      1.00000
    159     -20.1034      1.00000
    160     -19.8778      1.00000
    161     -19.8099      1.00000
    162     -18.6858      1.00000
    163     -18.5494      1.00000
    164     -18.4246      1.00000
    165     -13.8623      1.00000
    166     -13.4992      1.00000
    167     -13.3955      1.00000
    168     -12.7389      1.00000
    169     -12.5354      1.00000
    170     -12.3844      1.00000
    171     -12.2493      1.00000
    172     -11.7097      1.00000
    173     -11.6074      1.00000
    174     -11.5563      1.00000
    175     -11.5019      1.00000
    176     -11.2937      1.00000
    177     -11.1350      1.00000
    178     -10.9153      1.00000
    179     -10.7570      1.00000
    180     -10.5841      1.00000
    181     -10.4669      1.00000
    182     -10.4191      1.00000
    183     -10.1621      1.00000
    184     -10.1315      1.00000
    185     -10.0598      1.00000
    186     -10.0090      1.00000
    187      -9.9281      1.00000
    188      -9.8542      1.00000
    189      -9.7983      1.00000
    190      -9.7274      1.00000
    191      -9.6622      1.00000
    192      -9.6104      1.00000
    193      -9.5838      1.00000
    194      -9.4749      1.00000
    195      -9.4135      1.00000
    196      -9.3893      1.00000
    197      -9.3196      1.00000
    198      -9.1977      1.00000
    199      -9.1592      1.00000
    200      -9.1315      1.00000
    201      -9.0666      1.00000
    202      -9.0176      1.00000
    203      -8.9955      1.00000
    204      -8.9449      1.00000
    205      -8.8765      1.00000
    206      -8.7787      1.00000
    207      -8.7388      1.00000
    208      -8.6852      1.00000
    209      -8.6464      1.00000
    210      -8.6047      1.00000
    211      -8.5550      1.00000
    212      -8.5380      1.00000
    213      -8.4842      1.00000
    214      -8.4355      1.00000
    215      -8.3853      1.00000
    216      -8.3410      1.00000
    217      -8.2105      1.00000
    218      -8.1597      1.00000
    219      -7.9245      1.00000
    220      -7.8712      1.00000
    221      -7.7195      1.00000
    222      -7.6803      1.00000
    223      -7.6534      1.00000
    224      -7.5145      1.00000
    225      -7.3896      1.00000
    226      -7.3422      1.00000
    227      -7.2413      1.00000
    228      -7.1878      1.00000
    229      -6.9991      1.00000
    230      -6.9137      1.00000
    231      -6.8650      1.00000
    232      -6.8486      1.00000
    233      -6.8130      1.00000
    234      -6.8063      1.00000
    235      -6.7083      1.00000
    236      -6.6962      1.00000
    237      -6.6249      1.00000
    238      -6.5574      1.00000
    239      -6.5489      1.00000
    240      -6.5292      1.00000
    241      -6.5050      1.00000
    242      -6.4353      1.00000
    243      -6.4234      1.00000
    244      -6.3801      1.00000
    245      -6.3603      1.00000
    246      -6.3366      1.00000
    247      -6.3188      1.00000
    248      -6.2920      1.00000
    249      -6.2755      1.00000
    250      -6.2634      1.00000
    251      -6.2457      1.00000
    252      -6.2238      1.00000
    253      -6.1806      1.00000
    254      -6.1736      1.00000
    255      -6.1256      1.00000
    256      -6.1030      1.00000
    257      -6.0836      1.00000
    258      -6.0304      1.00000
    259      -6.0025      1.00000
    260      -5.9709      1.00000
    261      -5.9361      1.00000
    262      -5.8879      1.00000
    263      -5.8383      1.00000
    264      -5.7702      1.00000
    265      -5.7375      1.00000
    266      -5.7047      1.00000
    267      -5.6521      1.00000
    268      -5.6482      1.00000
    269      -5.6132      1.00000
    270      -5.5636      1.00000
    271      -5.5346      1.00000
    272      -5.4675      1.00000
    273      -5.4298      1.00000
    274      -5.4016      1.00000
    275      -5.3758      1.00000
    276      -5.2709      1.00000
    277      -5.2377      1.00000
    278      -5.2232      1.00000
    279      -5.2060      1.00000
    280      -5.2015      1.00000
    281      -5.1604      1.00000
    282      -5.1346      1.00000
    283      -5.1250      1.00000
    284      -5.1083      1.00000
    285      -5.0545      1.00000
    286      -5.0206      1.00000
    287      -4.9969      1.00000
    288      -4.9872      1.00000
    289      -4.9299      1.00000
    290      -4.9228      1.00000
    291      -4.8930      1.00000
    292      -4.8685      1.00000
    293      -4.8514      1.00000
    294      -4.8001      1.00000
    295      -4.7861      1.00000
    296      -4.7700      1.00000
    297      -4.7292      1.00000
    298      -4.7178      1.00000
    299      -4.6575      1.00000
    300      -4.6493      1.00000
    301      -4.6151      1.00000
    302      -4.5913      1.00000
    303      -4.5622      1.00000
    304      -4.5453      1.00000
    305      -4.4970      1.00000
    306      -4.4940      1.00000
    307      -4.4688      1.00000
    308      -4.4569      1.00000
    309      -4.4299      1.00000
    310      -4.3893      1.00000
    311      -4.3716      1.00000
    312      -4.3667      1.00000
    313      -4.3515      1.00000
    314      -4.3320      1.00000
    315      -4.2998      1.00000
    316      -4.2788      1.00000
    317      -4.2205      1.00000
    318      -4.2010      1.00000
    319      -4.1419      1.00000
    320      -4.1137      1.00000
    321      -4.1071      1.00000
    322      -4.0832      1.00000
    323      -4.0612      1.00000
    324      -4.0501      1.00000
    325      -4.0183      1.00000
    326      -4.0108      1.00000
    327      -3.9963      1.00000
    328      -3.9609      1.00000
    329      -3.9220      1.00000
    330      -3.9075      1.00000
    331      -3.9055      1.00000
    332      -3.8891      1.00000
    333      -3.8750      1.00000
    334      -3.8602      1.00000
    335      -3.8261      1.00000
    336      -3.8027      1.00000
    337      -3.7978      1.00000
    338      -3.7604      1.00000
    339      -3.7385      1.00000
    340      -3.7283      1.00000
    341      -3.6806      1.00000
    342      -3.6664      1.00000
    343      -3.6404      1.00000
    344      -3.6071      1.00000
    345      -3.5971      1.00000
    346      -3.5252      1.00000
    347      -3.5142      1.00000
    348      -3.4705      1.00000
    349      -3.4572      1.00000
    350      -3.4160      1.00000
    351      -3.3986      1.00000
    352      -3.3791      1.00000
    353      -3.3474      1.00000
    354      -3.3169      1.00000
    355      -3.3007      1.00000
    356      -3.2349      1.00000
    357      -3.2001      1.00000
    358      -3.1793      1.00000
    359      -3.1362      1.00000
    360      -3.1155      1.00000
    361      -3.0732      1.00000
    362      -3.0477      1.00000
    363      -3.0105      1.00000
    364      -2.9606      1.00000
    365      -2.9513      1.00000
    366      -2.9389      1.00000
    367      -2.8934      1.00000
    368      -2.8411      1.00000
    369      -2.8258      1.00000
    370      -2.7701      1.00000
    371      -2.7227      1.00000
    372      -2.6607      1.00000
    373      -2.5553      1.00000
    374      -2.4533      1.00000
    375      -2.3686      1.00000
    376      -2.2607      1.00000
    377      -2.1583      1.00000
    378      -2.1122      1.00000
    379      -2.0245      1.00000
    380      -1.9111      1.00000
    381      -0.5807      1.00000
    382      -0.5183      1.00000
    383      -0.4619      1.00000
    384      -0.3797      1.00000
    385      -0.3308      1.00000
    386       0.9660      1.00000
    387       3.7048      0.00000
    388       4.3029      0.00000
    389       4.5026      0.00000
    390       4.6335      0.00000
    391       4.8957      0.00000
    392       5.0166      0.00000
    393       5.0431      0.00000
    394       5.1054      0.00000
    395       5.3656      0.00000
    396       5.4587      0.00000
    397       5.5077      0.00000
    398       5.7390      0.00000
    399       5.8064      0.00000
    400       5.8713      0.00000
    401       5.9370      0.00000
    402       5.9874      0.00000
    403       6.0021      0.00000
    404       6.0138      0.00000
    405       6.0372      0.00000
    406       6.0895      0.00000
    407       6.2005      0.00000
    408       6.2260      0.00000
    409       6.3266      0.00000
    410       6.4010      0.00000
    411       6.5040      0.00000
    412       6.6136      0.00000
    413       6.6507      0.00000
    414       6.7100      0.00000
    415       6.7446      0.00000
    416       6.8013      0.00000
    417       6.8252      0.00000
    418       6.8342      0.00000
    419       6.8849      0.00000
    420       6.8935      0.00000
    421       6.9457      0.00000
    422       6.9798      0.00000
    423       7.0071      0.00000
    424       7.0329      0.00000
    425       7.0679      0.00000
    426       7.1091      0.00000
    427       7.1152      0.00000
    428       7.1537      0.00000
    429       7.1828      0.00000
    430       7.1966      0.00000
    431       7.2460      0.00000
    432       7.2763      0.00000
    433       7.2817      0.00000
    434       7.3373      0.00000
    435       7.3460      0.00000
    436       7.3687      0.00000
    437       7.3888      0.00000
    438       7.4199      0.00000
    439       7.4381      0.00000
    440       7.4708      0.00000
    441       7.5001      0.00000
    442       7.5475      0.00000
    443       7.5567      0.00000
    444       7.6175      0.00000
    445       7.6279      0.00000
    446       7.6617      0.00000
    447       7.6818      0.00000
    448       7.7115      0.00000
    449       7.7323      0.00000
    450       7.7585      0.00000
    451       7.7911      0.00000
    452       7.8237      0.00000
    453       7.8350      0.00000
    454       7.8849      0.00000
    455       7.9029      0.00000
    456       7.9366      0.00000
    457       7.9459      0.00000
    458       7.9657      0.00000
    459       8.0092      0.00000
    460       8.0129      0.00000
    461       8.0659      0.00000
    462       8.0892      0.00000
    463       8.1100      0.00000
    464       8.1338      0.00000
    465       8.1749      0.00000
    466       8.1995      0.00000
    467       8.2085      0.00000
    468       8.2211      0.00000
    469       8.2665      0.00000
    470       8.3194      0.00000
    471       8.3303      0.00000
    472       8.3725      0.00000
    473       8.3910      0.00000
    474       8.3974      0.00000
    475       8.4507      0.00000
    476       8.4656      0.00000
    477       8.5064      0.00000
    478       8.5114      0.00000
    479       8.5520      0.00000
    480       8.5603      0.00000
    481       8.6355      0.00000
    482       8.6861      0.00000
    483       8.7093      0.00000
    484       8.7372      0.00000
    485       8.7499      0.00000
    486       8.7848      0.00000
    487       8.7945      0.00000
    488       8.8280      0.00000
    489       8.9096      0.00000
    490       8.9296      0.00000
    491       8.9613      0.00000
    492       8.9854      0.00000
    493       9.0357      0.00000
    494       9.0585      0.00000
    495       9.1023      0.00000
    496       9.1330      0.00000
    497       9.1545      0.00000
    498       9.1705      0.00000
    499       9.1922      0.00000
    500       9.2183      0.00000
    501       9.2716      0.00000
    502       9.2966      0.00000
    503       9.3363      0.00000
    504       9.3508      0.00000
    505       9.3723      0.00000
    506       9.4079      0.00000
    507       9.4415      0.00000
    508       9.4583      0.00000
    509       9.4784      0.00000
    510       9.5294      0.00000
    511       9.5788      0.00000
    512       9.6048      0.00000
    513       9.6388      0.00000
    514       9.6705      0.00000
    515       9.7093      0.00000
    516       9.7868      0.00000
    517       9.8066      0.00000
    518       9.8226      0.00000
    519       9.8571      0.00000
    520       9.8994      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
-79.919  16.020 -16.307  -0.011   0.024   0.013  -0.011   0.020
 16.020   3.750  -6.495   0.002  -0.006  -0.002   0.003  -0.005
-16.307  -6.495  15.866  -0.018  -0.020   0.029  -0.010  -0.011
 -0.011   0.002  -0.018 -73.188   0.009  -0.006 -63.818   0.012
  0.024  -0.006  -0.020   0.009 -73.120   0.005   0.012 -63.759
  0.013  -0.002   0.029  -0.006   0.005 -73.169  -0.011  -0.002
 -0.011   0.003  -0.010 -63.818   0.012  -0.011 -55.698   0.013
  0.020  -0.005  -0.011   0.012 -63.759  -0.002   0.013 -55.646
  0.012  -0.003   0.016  -0.011  -0.002 -63.794  -0.014  -0.006
 -0.015  -0.001   0.026   8.613  -0.037   0.053   5.052  -0.042
  0.014   0.001   0.028  -0.037   8.620   0.060  -0.042   5.055
  0.019   0.003  -0.041   0.053   0.060   8.551   0.060   0.067
 -0.010  -0.029   0.034  -0.004   0.008  -0.016  -0.005   0.007
  0.012   0.020  -0.026   0.034  -0.004   0.008   0.031  -0.002
  0.035  -0.010   0.008   0.000   0.047   0.000  -0.000   0.044
  0.001  -0.032   0.036   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.017  -0.021  -0.012  -0.005   0.002  -0.013  -0.005
 -0.038   0.014   0.068  -0.001  -0.005   0.007  -0.002  -0.003
  0.022  -0.010  -0.043  -0.025   0.006  -0.005  -0.022   0.006
 -0.042   0.007   0.025  -0.001  -0.031   0.000  -0.001  -0.026
 -0.049   0.016   0.071  -0.005  -0.004  -0.020  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.081   0.039  -0.016   0.026   0.004  -0.014   0.026   0.003
 -0.054  -0.027   0.011  -0.005  -0.019   0.004  -0.007  -0.019
  0.040   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.010
  0.092   0.041  -0.017   0.004   0.029  -0.009   0.003   0.028
 -0.046  -0.024   0.011   0.019  -0.002   0.024   0.021  -0.001
 -0.007  -0.002   0.013   0.016   0.007  -0.026   0.012   0.005
  0.003   0.001   0.000  -0.020  -0.022   0.022  -0.014  -0.016
  0.001  -0.000  -0.003   0.004   0.014   0.002   0.005   0.011
  0.004   0.001  -0.007  -0.012  -0.004   0.017  -0.009  -0.001
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.031  -0.018   0.046  -0.033  -0.018
 -0.006   0.001  -0.005   0.031   0.041  -0.047   0.037   0.045
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.007  -0.002  -0.006   0.022  -0.003  -0.029   0.025   0.000
  0.002   0.003   0.002   0.001   0.020  -0.015  -0.001   0.027
  0.005   0.000   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.958  16.041 -16.295  -0.004   0.032   0.001  -0.003   0.030
 16.041   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.295  -6.571  15.436   0.002   0.012  -0.005   0.001   0.001
 -0.004  -0.002   0.002 -73.244   0.035  -0.031 -63.859   0.030
  0.032  -0.010   0.012   0.035 -73.152  -0.010   0.030 -63.780
  0.001   0.005  -0.005  -0.031  -0.010 -73.176  -0.027  -0.009
 -0.003  -0.003   0.001 -63.859   0.030  -0.027 -55.732   0.026
  0.030  -0.011   0.001   0.030 -63.780  -0.009   0.026 -55.663
  0.000   0.005  -0.001  -0.027  -0.009 -63.800  -0.023  -0.008
  0.009   0.007  -0.013   8.602   0.017  -0.011   5.031   0.012
  0.048   0.012  -0.054   0.017   8.633   0.001   0.012   5.057
 -0.021  -0.012   0.030  -0.011   0.001   8.627  -0.004   0.006
 -0.035   0.003  -0.026  -0.005   0.000  -0.004  -0.004   0.001
  0.040  -0.006   0.023   0.036   0.001   0.000   0.030   0.000
  0.036  -0.004  -0.004   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.002  -0.022   0.000  -0.006   0.035   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.001  -0.004  -0.005  -0.001
  0.015  -0.008   0.047   0.009   0.007  -0.014   0.009   0.005
 -0.026   0.008  -0.030  -0.034  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.016   0.001  -0.029  -0.006   0.001  -0.030
 -0.006  -0.006   0.048   0.007   0.010  -0.043   0.005   0.010
 -0.024   0.007  -0.030  -0.007  -0.004   0.011  -0.003  -0.003
 -0.001   0.021  -0.013  -0.014  -0.012   0.029  -0.014  -0.012
  0.016  -0.014   0.011   0.033   0.010  -0.012   0.030   0.010
  0.027   0.003   0.004  -0.004   0.022   0.011  -0.004   0.019
  0.018   0.021  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.012  -0.013   0.012   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.018  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.001   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.002
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.008  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.006  -0.024
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.005   0.006   0.001   0.022  -0.011   0.005   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.190  -0.001  -0.011  -0.194   0.057   0.011   0.208  -0.060  -0.001  -0.007   0.003   0.150  -0.102   0.016   0.156
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.011   0.001   2.251   0.163  -0.241  -0.287  -0.175   0.257   0.009   0.004  -0.006  -0.003  -0.032   0.011   0.044
  0.001  -0.194   0.002   0.163   2.271  -0.266  -0.175  -0.306   0.284   0.004   0.010  -0.007   0.038  -0.010   0.035   0.012
  0.001   0.057  -0.002  -0.241  -0.266   2.560   0.257   0.284  -0.617  -0.006  -0.007   0.017  -0.123   0.039  -0.036  -0.101
  0.000   0.011  -0.001  -0.287  -0.175   0.257   0.331   0.187  -0.275  -0.008  -0.005   0.007   0.004   0.034  -0.012  -0.049
 -0.001   0.208  -0.001  -0.175  -0.306   0.284   0.187   0.348  -0.303  -0.005  -0.009   0.008  -0.042   0.011  -0.038  -0.013
 -0.001  -0.060   0.002   0.257   0.284  -0.617  -0.275  -0.303   0.684   0.007   0.008  -0.018   0.134  -0.043   0.039   0.109
  0.000  -0.001   0.000   0.009   0.004  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.017   0.007   0.008  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.150  -0.000  -0.003   0.038  -0.123   0.004  -0.042   0.134  -0.001   0.001  -0.004   1.975   0.018  -0.001  -0.023
 -0.000  -0.102   0.000  -0.032  -0.010   0.039   0.034   0.011  -0.043  -0.000  -0.000   0.001   0.018   1.990   0.001   0.020
 -0.000   0.016  -0.000   0.011   0.035  -0.036  -0.012  -0.038   0.039   0.000   0.002  -0.001  -0.001   0.001   1.996  -0.006
  0.000   0.156  -0.000   0.044   0.012  -0.101  -0.049  -0.013   0.109   0.002  -0.000  -0.003  -0.023   0.020  -0.006   1.975
 -0.000  -0.095   0.000  -0.104  -0.022   0.040   0.114   0.024  -0.043  -0.004  -0.001   0.001   0.014  -0.015  -0.001   0.020
  0.000  -0.012  -0.000  -0.020  -0.015   0.033   0.022   0.017  -0.035  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.015  -0.014   0.016   0.000   0.000  -0.000  -0.000  -0.008   0.000  -0.000
  0.000  -0.010  -0.000  -0.008  -0.005   0.013   0.009   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.014  -0.019   0.032   0.015   0.020  -0.035  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.009  -0.017  -0.007  -0.010   0.019   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.010  -0.009   0.017   0.009   0.009  -0.015  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.015   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.008   0.010  -0.014  -0.007  -0.009   0.012   0.000   0.000  -0.000   0.001   0.002  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.005   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.002  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.012   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.004   0.001  -0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.762   0.001   0.173   0.336  -0.312  -0.189  -0.366   0.340   0.005   0.010  -0.010   0.130  -0.102   0.025   0.133
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.173  -0.000  -0.050  -0.065   0.068   0.054   0.074  -0.078  -0.001  -0.002   0.002  -0.055   0.061  -0.018  -0.022
  0.000   0.336  -0.001  -0.065  -0.137   0.119   0.074   0.151  -0.134  -0.002  -0.004   0.004  -0.033   0.046   0.039  -0.066
 -0.001  -0.312   0.001   0.068   0.119  -0.141  -0.078  -0.134   0.158   0.002   0.003  -0.004   0.069  -0.029   0.035   0.089
 -0.000  -0.189   0.001   0.054   0.074  -0.078  -0.059  -0.084   0.089   0.002   0.002  -0.003   0.060  -0.067   0.020   0.024
 -0.000  -0.366   0.001   0.074   0.151  -0.134  -0.084  -0.165   0.150   0.002   0.005  -0.004   0.036  -0.050  -0.043   0.072
  0.001   0.340  -0.001  -0.078  -0.134   0.158   0.089   0.150  -0.178  -0.003  -0.004   0.005  -0.075   0.032  -0.038  -0.097
  0.000   0.005  -0.000  -0.001  -0.002   0.002   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.003   0.002   0.005  -0.004  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.130  -0.001  -0.055  -0.033   0.069   0.060   0.036  -0.075  -0.002  -0.001   0.003  -0.015   0.015  -0.002  -0.019
 -0.000  -0.102   0.001   0.061   0.046  -0.029  -0.067  -0.050   0.032   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.025  -0.000  -0.018   0.039   0.035   0.020  -0.043  -0.038  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.133  -0.001  -0.022  -0.066   0.089   0.024   0.072  -0.097  -0.001  -0.003   0.003  -0.019   0.016  -0.002  -0.014
 -0.000  -0.081   0.001   0.002   0.022  -0.066  -0.003  -0.024   0.072  -0.000   0.001  -0.003   0.011  -0.009   0.001   0.011
  0.000  -0.012   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.001
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.006  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001   0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.005  -0.000   0.000  -0.002   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.004
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   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      0.0041: real time      0.0042
    FORNL :  cpu time      0.2583: real time      0.2591
    STRESS:  cpu time      2.7320: real time      2.7390
    FORCOR:  cpu time      0.4108: real time      0.4122
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1029.67105  1029.67105  1029.67105
  Ewald    1621.58140  1826.16803 -9284.71013  -253.15817  -786.30813 -1775.28999
  Hartree 24386.30426 24558.24954 14990.67933  -228.77052  -755.12752 -1640.25084
  E(xc)   -4579.23764 -4579.82131 -4579.54246     0.45777     0.00245     0.25551
  Local  -41436.24691-41804.08439-21124.65313   468.97343  1543.88547  3411.72864
  n-local   430.95832   437.03328   422.98084    -3.42525    -0.73122    -3.11515
  augment  3756.80646  3755.35397  3756.41059     2.50452    -0.44328     1.24658
  Kinetic 14790.01331 14777.32183 14788.96558    13.35155    -1.33688     5.46432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14974    -0.10800    -0.19834    -0.06667    -0.05911     0.03907
  in kB      -0.10792    -0.07784    -0.14294    -0.04805    -0.04260     0.02816
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.08
      direct lattice vectors                 reciprocal lattice vectors
    13.868472025  0.037294172  0.070563585     0.071997861  0.041333466 -0.000592655
    -6.903449843 12.024996088  0.001931207    -0.000221700  0.083032884 -0.000311790
     0.080747681  0.050196142 13.310348486    -0.000381658 -0.000231173  0.075132700

  length of vectors
    13.868701683 13.865718675 13.310688061     0.083021074  0.083033765  0.075134025


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.199E+03 -.199E+03 0.300E+03   -.202E+03 0.201E+03 -.291E+03   0.386E+01 -.193E+01 -.885E+01
   0.194E+02 -.175E+03 -.321E+03   -.881E+01 0.176E+03 0.320E+03   -.106E+02 -.956E+00 0.622E+00
   -.435E+02 -.336E+03 -.356E+03   0.481E+02 0.344E+03 0.358E+03   -.461E+01 -.815E+01 -.185E+01
   -.244E+03 0.269E+02 -.308E+03   0.238E+03 -.353E+02 0.310E+03   0.583E+01 0.836E+01 -.246E+01
   -.368E+03 0.109E+03 -.430E+03   0.357E+03 -.110E+03 0.429E+03   0.113E+02 0.498E+00 0.161E+01
   0.269E+03 -.161E+02 0.234E+03   -.278E+03 0.164E+02 -.236E+03   0.930E+01 -.250E+00 0.263E+01
   0.365E+03 -.284E+03 0.351E+03   -.373E+03 0.285E+03 -.352E+03   0.870E+01 -.491E+00 0.115E+01
   0.191E+03 0.244E+03 0.264E+03   -.185E+03 -.234E+03 -.261E+03   -.603E+01 -.967E+01 -.338E+01
   -.119E+03 0.555E+03 0.363E+03   0.122E+03 -.550E+03 -.361E+03   -.318E+01 -.561E+01 -.204E+01
   -.188E+03 -.195E+03 -.154E+03   0.182E+03 0.203E+03 0.155E+03   0.569E+01 -.804E+01 -.101E+01
   0.254E+03 0.719E+02 -.235E+03   -.250E+03 -.722E+02 0.238E+03   -.385E+01 0.319E+00 -.268E+01
   -.887E+02 -.288E+03 0.183E+03   0.934E+02 0.284E+03 -.187E+03   -.467E+01 0.403E+01 0.339E+01
   0.354E+03 0.237E+02 -.312E+03   -.353E+03 -.295E+02 0.315E+03   -.121E+01 0.576E+01 -.317E+01
   0.662E+02 -.170E+03 0.201E+03   -.778E+02 0.171E+03 -.205E+03   0.115E+02 -.952E+00 0.404E+01
   -.455E+03 -.279E+03 0.312E+03   0.467E+03 0.277E+03 -.318E+03   -.118E+02 0.202E+01 0.636E+01
   0.146E+03 -.120E+03 0.234E+03   -.157E+03 0.125E+03 -.239E+03   0.104E+02 -.441E+01 0.464E+01
   0.409E+03 -.433E+02 0.335E+03   -.411E+03 0.488E+02 -.337E+03   0.161E+01 -.543E+01 0.215E+01
   0.193E+03 -.836E+02 -.978E+02   -.197E+03 0.782E+02 0.101E+03   0.369E+01 0.534E+01 -.369E+01
   -.967E+02 0.222E+03 -.139E+03   0.955E+02 -.219E+03 0.139E+03   0.123E+01 -.348E+01 0.374E-01
   -.205E+01 -.188E+03 -.251E+03   0.414E+01 0.198E+03 0.257E+03   -.207E+01 -.995E+01 -.602E+01
   0.110E+03 0.176E+03 0.189E+03   -.109E+03 -.177E+03 -.189E+03   -.114E+01 0.581E+00 -.208E-02
   -.218E+03 0.267E+02 0.133E+03   0.217E+03 -.222E+02 -.134E+03   0.109E+01 -.451E+01 0.587E+00
   -.236E+02 -.296E+03 -.328E+03   0.243E+02 0.307E+03 0.334E+03   -.702E+00 -.106E+02 -.566E+01
   -.110E+02 0.123E+03 0.851E+02   0.992E+01 -.117E+03 -.816E+02   0.108E+01 -.653E+01 -.373E+01
   -.100E+03 -.852E+01 -.725E+02   0.985E+02 0.119E+02 0.695E+02   0.173E+01 -.351E+01 0.321E+01
   -.151E+02 -.738E+02 0.752E+02   0.137E+02 0.753E+02 -.738E+02   0.147E+01 -.150E+01 -.145E+01
   0.613E+02 0.226E+03 0.109E+03   -.651E+02 -.225E+03 -.108E+03   0.398E+01 -.100E+01 -.145E+01
   -.342E+02 0.870E+02 0.969E+02   0.359E+02 -.818E+02 -.944E+02   -.179E+01 -.552E+01 -.264E+01
   -.103E+03 0.390E+02 -.110E+03   0.980E+02 -.365E+02 0.107E+03   0.539E+01 -.265E+01 0.323E+01
   -.168E+03 0.481E+02 -.142E+03   0.163E+03 -.441E+02 0.139E+03   0.547E+01 -.419E+01 0.359E+01
   0.888E+02 -.279E+01 0.979E+02   -.886E+02 0.243E+01 -.975E+02   -.206E+00 0.381E+00 -.354E+00
   -.150E+03 -.928E+01 0.464E+02   0.150E+03 0.607E+01 -.440E+02   0.633E-01 0.336E+01 -.244E+01
   0.110E+03 0.979E+02 -.992E+02   -.110E+03 -.100E+03 0.970E+02   0.406E+00 0.219E+01 0.235E+01
   0.581E+02 -.677E+02 -.864E+02   -.584E+02 0.686E+02 0.864E+02   0.283E+00 -.103E+01 0.102E+00
   0.136E+02 0.989E+02 -.587E+02   -.972E+01 -.983E+02 0.573E+02   -.407E+01 -.659E+00 0.155E+01
   -.175E+03 -.164E+03 0.119E+03   0.174E+03 0.159E+03 -.116E+03   0.240E+00 0.507E+01 -.333E+01
   0.139E+03 0.113E+03 -.101E+03   -.137E+03 -.114E+03 0.996E+02   -.266E+01 0.186E+01 0.197E+01
   -.154E+03 0.134E+03 -.296E+03   0.170E+03 -.117E+03 0.323E+03   -.163E+02 -.173E+02 -.266E+02
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   0.111E+03 -.198E+03 -.286E+03   -.121E+03 0.213E+03 0.296E+03   0.102E+02 -.149E+02 -.938E+01
   -.143E+03 0.144E+01 0.307E+03   0.140E+03 0.258E+02 -.332E+03   0.223E+01 -.273E+02 0.247E+02
   0.207E+03 -.215E+03 0.347E+03   -.216E+03 0.234E+03 -.363E+03   0.913E+01 -.186E+02 0.157E+02
   0.975E+02 -.193E+03 -.417E+03   -.111E+03 0.208E+03 0.429E+03   0.131E+02 -.154E+02 -.126E+02
   -.170E+03 -.127E+02 0.297E+03   0.167E+03 0.392E+02 -.320E+03   0.323E+01 -.266E+02 0.235E+02
   -.862E+02 -.203E+03 -.194E+03   0.629E+02 0.218E+03 0.208E+03   0.234E+02 -.155E+02 -.141E+02
   0.144E+03 -.138E+03 0.183E+03   -.169E+03 0.129E+03 -.191E+03   0.250E+02 0.936E+01 0.803E+01
   -.133E+03 -.409E+02 0.507E+03   0.132E+03 0.554E+02 -.524E+03   0.144E+01 -.145E+02 0.175E+02
   0.165E+02 0.159E+03 -.369E+03   -.804E+01 -.148E+03 0.397E+03   -.845E+01 -.107E+02 -.287E+02
   0.281E+02 0.115E+03 0.409E+03   -.303E+02 -.944E+02 -.435E+03   0.219E+01 -.206E+02 0.267E+02
   0.449E+02 0.124E+03 -.314E+03   -.652E+02 -.109E+03 0.339E+03   0.203E+02 -.155E+02 -.253E+02
   -.152E+03 0.123E+03 0.302E+03   0.139E+03 -.124E+03 -.331E+03   0.129E+02 0.137E+01 0.294E+02
   -.142E+01 0.793E+02 -.370E+03   -.179E+02 -.618E+02 0.396E+03   0.194E+02 -.176E+02 -.257E+02
   0.746E+02 0.167E+03 0.324E+03   -.549E+02 -.172E+03 -.351E+03   -.197E+02 0.554E+01 0.272E+02
   0.195E+03 0.447E+02 -.268E+03   -.195E+03 -.668E+02 0.288E+03   -.926E-01 0.222E+02 -.195E+02
   -.158E+03 -.806E+02 0.404E+03   0.144E+03 0.798E+02 -.433E+03   0.146E+02 0.852E+00 0.297E+02
   -.260E+03 -.405E+03 0.112E+03   0.269E+03 0.424E+03 -.118E+03   -.947E+01 -.195E+02 0.632E+01
   0.635E+02 -.392E+03 0.476E+02   -.499E+02 0.411E+03 -.704E+02   -.136E+02 -.186E+02 0.229E+02
   0.340E+03 0.287E+02 -.923E+02   -.367E+03 -.864E+01 0.947E+02   0.268E+02 -.201E+02 -.248E+01
   -.219E+03 0.283E+03 0.516E+01   0.240E+03 -.315E+03 -.106E+02   -.210E+02 0.321E+02 0.547E+01
   -.123E+03 -.495E+03 0.787E+01   0.126E+03 0.520E+03 -.104E+02   -.334E+01 -.254E+02 0.256E+01
   0.487E+03 -.135E+03 -.105E+03   -.511E+03 0.148E+03 0.111E+03   0.235E+02 -.127E+02 -.642E+01
   -.196E+03 0.242E+03 0.124E+02   0.216E+03 -.274E+03 -.167E+02   -.204E+02 0.312E+02 0.430E+01
   0.475E+03 -.180E+03 0.201E+02   -.498E+03 0.191E+03 -.178E+02   0.240E+02 -.103E+02 -.233E+01
   -.157E+03 0.387E+03 -.234E+02   0.156E+03 -.422E+03 0.174E+02   0.106E+01 0.355E+02 0.602E+01
   0.211E+03 -.401E+03 -.156E+02   -.221E+03 0.420E+03 0.157E+02   0.104E+02 -.188E+02 -.750E-01
   -.442E+03 0.634E+02 -.154E+03   0.466E+03 -.696E+02 0.164E+03   -.243E+02 0.628E+01 -.105E+02
   0.301E+03 -.241E+03 0.350E+02   -.298E+03 0.273E+03 -.245E+02   -.324E+01 -.314E+02 -.105E+02
   0.199E+03 -.381E+03 -.225E+02   -.211E+03 0.400E+03 0.236E+02   0.118E+02 -.192E+02 -.104E+01
   -.338E+03 -.128E+03 -.639E+02   0.371E+03 0.135E+03 0.816E+02   -.330E+02 -.733E+01 -.178E+02
   -.430E+03 0.105E+03 -.214E+03   0.460E+03 -.921E+02 0.222E+03   -.303E+02 -.127E+02 -.729E+01
   0.192E+03 0.398E+03 0.177E+03   -.221E+03 -.417E+03 -.186E+03   0.285E+02 0.191E+02 0.892E+01
   0.209E+03 0.294E+03 0.111E+03   -.241E+03 -.306E+03 -.115E+03   0.324E+02 0.116E+02 0.405E+01
   0.407E+02 0.431E+03 0.186E+03   -.648E+02 -.451E+03 -.192E+03   0.242E+02 0.210E+02 0.599E+01
   -.579E+02 -.934E+02 -.351E+03   0.368E+02 0.975E+02 0.377E+03   0.212E+02 -.410E+01 -.268E+02
   -.103E+03 -.114E+03 -.493E+03   0.114E+03 0.118E+03 0.519E+03   -.112E+02 -.410E+01 -.263E+02
   0.197E+03 0.602E+02 -.350E+03   -.196E+03 -.833E+02 0.378E+03   -.922E+00 0.232E+02 -.277E+02
   0.167E+03 0.276E+03 0.262E+03   -.154E+03 -.295E+03 -.278E+03   -.135E+02 0.195E+02 0.164E+02
   -.165E+03 -.129E+03 0.300E+03   0.185E+03 0.117E+03 -.326E+03   -.200E+02 0.124E+02 0.263E+02
   0.243E+03 0.812E+02 -.370E+03   -.242E+03 -.105E+03 0.398E+03   -.845E+00 0.237E+02 -.278E+02
   0.593E+02 0.142E+03 0.283E+03   -.378E+02 -.153E+03 -.302E+03   -.216E+02 0.106E+02 0.185E+02
   0.108E+03 0.199E+02 -.310E+03   -.105E+03 -.417E+02 0.336E+03   -.259E+01 0.218E+02 -.261E+02
   -.119E+03 -.652E+01 0.297E+03   0.114E+03 0.300E+02 -.319E+03   0.537E+01 -.235E+02 0.224E+02
   -.241E+03 -.236E+03 0.410E+03   0.261E+03 0.222E+03 -.438E+03   -.197E+02 0.136E+02 0.282E+02
   -.116E+03 -.108E+03 -.534E+03   0.125E+03 0.105E+03 0.558E+03   -.950E+01 0.290E+01 -.242E+02
   0.168E+03 0.435E+03 0.348E+03   -.157E+03 -.454E+03 -.368E+03   -.104E+02 0.191E+02 0.196E+02
   0.128E+03 0.694E+02 0.488E+03   -.131E+03 -.785E+02 -.514E+03   0.379E+01 0.905E+01 0.258E+02
   -.242E+03 -.428E+02 -.346E+03   0.248E+03 0.236E+02 0.369E+03   -.562E+01 0.193E+02 -.240E+02
   0.254E+03 -.279E+02 0.563E+03   -.260E+03 0.208E+02 -.588E+03   0.570E+01 0.711E+01 0.256E+02
   0.477E+02 -.884E+02 0.364E+03   -.624E+02 0.739E+02 -.391E+03   0.147E+02 0.145E+02 0.276E+02
   -.931E+02 0.124E+03 -.247E+03   0.113E+03 -.109E+03 0.263E+03   -.195E+02 -.152E+02 -.163E+02
   -.356E+03 0.332E+01 -.387E+03   0.365E+03 -.222E+02 0.411E+03   -.978E+01 0.189E+02 -.239E+02
   0.138E+02 -.390E+02 0.796E+02   -.908E+01 0.300E+02 -.564E+02   -.468E+01 0.904E+01 -.233E+02
   0.287E+02 -.116E+02 -.612E+01   -.230E+02 0.291E+01 0.305E+01   -.570E+01 0.875E+01 0.308E+01
   0.191E+03 0.236E+03 0.254E+02   -.206E+03 -.246E+03 0.550E+00   0.149E+02 0.101E+02 -.260E+02
   -.237E+03 -.716E+02 -.876E+02   0.245E+03 0.758E+02 0.607E+02   -.834E+01 -.426E+01 0.270E+02
   0.245E+03 0.286E+03 0.379E+02   -.254E+03 -.290E+03 -.121E+02   0.824E+01 0.374E+01 -.259E+02
   0.144E+03 0.168E+03 0.838E+02   -.155E+03 -.177E+03 -.598E+02   0.119E+02 0.904E+01 -.241E+02
   -.249E+03 -.264E+02 0.705E+02   0.270E+03 0.290E+02 -.505E+02   -.215E+02 -.259E+01 -.200E+02
   -.373E+03 -.610E+02 -.927E+02   0.381E+03 0.633E+02 0.651E+02   -.768E+01 -.233E+01 0.277E+02
   0.883E+02 -.166E+03 -.298E+02   -.840E+02 0.158E+03 0.311E+02   -.431E+01 0.727E+01 -.125E+01
   0.135E+03 0.496E+02 -.733E+02   -.127E+03 -.506E+02 0.468E+02   -.829E+01 0.103E+01 0.265E+02
   -.204E+03 0.264E+03 -.416E+02   0.219E+03 -.276E+03 0.430E+02   -.148E+02 0.121E+02 -.142E+01
   0.319E+03 0.415E+02 -.739E+02   -.319E+03 -.423E+02 0.482E+02   0.166E+00 0.801E+00 0.257E+02
   0.852E+02 0.235E+02 -.296E+02   -.828E+02 -.240E+02 0.447E+01   -.242E+01 0.487E+00 0.252E+02
   -.140E+03 0.249E+03 -.352E+02   0.148E+03 -.271E+03 0.138E+02   -.841E+01 0.228E+02 0.214E+02
   -.297E+03 0.382E+03 -.494E+02   0.309E+03 -.396E+03 0.502E+02   -.126E+02 0.145E+02 -.839E+00
   -.136E+03 -.117E+03 0.197E+02   0.135E+03 0.114E+03 0.710E+01   0.862E+00 0.330E+01 -.269E+02
   -.534E+02 -.126E+03 -.759E+02   0.530E+02 0.129E+03 0.538E+02   0.358E+00 -.338E+01 0.222E+02
   -.173E+03 -.259E+03 0.206E+02   0.173E+03 0.257E+03 0.816E+01   -.278E+00 0.177E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.657E+01 0.195E+02 0.799E+01   -.114E-12 -.341E-12 -.496E-12   0.713E+01 -.195E+02 -.783E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17218      3.82758      3.43929         0.051609     -0.017451      0.017399
     -1.51460     10.52275     10.46940         0.002383      0.008612     -0.001079
      5.37527      6.66601      6.08045         0.017150     -0.017660     -0.001453
      1.74235      5.46745     10.38906         0.004100     -0.002394      0.010268
      8.54688      1.55058      6.10116         0.007551      0.005763      0.013214
     -1.42851     10.74590      7.30266         0.006781      0.004414      0.014121
      5.35765      6.63005      2.89077         0.006257     -0.010112      0.000389
      1.54101      5.48391      7.27164        -0.011977     -0.007276      0.027655
      8.49999      1.38483      2.98735         0.016688      0.016435     -0.005299
     -1.41763      2.69201      1.58607        -0.019045      0.009316     -0.019967
     -1.42946      5.42610     10.47816         0.000454     -0.008239      0.005715
      2.98792      8.21659      7.16435        -0.012318      0.003166     -0.016686
      5.39843      1.53872      6.22616         0.007073     -0.016098     -0.020965
     10.85215      0.19846     11.76341        -0.000367      0.013657     -0.015627
     10.01825      4.18487      2.78757         0.001144     -0.070084      0.013464
     -2.91445      8.12501      7.14306         0.039732     -0.003279      0.000169
      4.10229      3.88931      2.80432         0.014025     -0.012501      0.007347
      5.27440      9.40003      1.65872        -0.001761     -0.005974     -0.020359
     -3.67982     11.91218      1.52719         0.019593     -0.009751     -0.024127
      1.47906     10.82655     10.64214         0.012261      0.005210      0.006876
      8.49564      9.31654     11.80595        -0.038745     -0.004413     -0.006354
      1.70929      2.76503     11.73205         0.013658     -0.002025     -0.005454
      8.41468      6.72128      6.23092        -0.009716      0.026014     -0.019894
     -1.51405      5.34556      7.29991        -0.001877      0.007237     -0.010235
      8.45171      9.31236      1.60172        -0.010351      0.020641      0.004271
     -3.78304     12.02690     11.69521        -0.008817      0.039172     -0.006182
      5.47112      1.14854      2.99914         0.011718      0.000332      0.011542
      5.37108      9.46198     11.75787        -0.012325     -0.013497      0.000494
      3.11011      8.18045     10.40736        -0.019056     -0.002581      0.025934
     10.10727      4.11370      6.04028         0.012100     -0.005910      0.001574
     -1.30094      2.65079     11.67481         0.005036      0.000928      0.005156
      1.57415     10.90984      7.37478         0.008599     -0.004049     -0.012199
     -3.02862      7.97287     10.39029        -0.008752      0.005843     -0.004795
      1.61073      2.53392      1.65933        -0.022172     -0.007179      0.018434
     10.86400      0.12080      1.70524         0.033882      0.000840      0.029384
      8.36251      6.73294      2.96133        -0.022693      0.021496      0.030984
      3.79335      4.09971      6.02698         0.014960     -0.012403     -0.006992
     11.66667      1.25957      2.30367         0.003965      0.003345     -0.006263
     -2.25459      9.16429     11.04859         0.001633      0.003744      0.012710
      0.21865      5.84684     10.66187        -0.008631      0.009194      0.012638
     -1.93375      6.65689      6.70699        -0.005265      0.019866      0.003244
      1.81690      6.97334      6.81805        -0.006989     -0.004892     -0.020804
      7.07186      1.94701      6.48595        -0.003648      0.000236      0.029752
      4.90044     10.79411     11.23800        -0.011084      0.005554     -0.010992
      7.01368      9.66512      1.91461         0.014987      0.008203     -0.000127
     -4.83679     10.92681     11.54229        -0.015112      0.021403     -0.032392
      8.81099      2.89277      2.51601        -0.056899      0.009533      0.019604
      4.53870      5.30828      6.61578         0.002143     -0.001182      0.016485
      5.01237      2.44579      2.33160         0.011066      0.023667     -0.019760
      2.24250      9.23762     11.03203        -0.005920      0.009584      0.005218
      0.16169     10.84889      6.75913         0.027609      0.010997      0.004433
      9.26151      5.18243      6.66091         0.011134     -0.032138      0.027931
      0.10303      2.57974     11.06184         0.015931      0.011600      0.003923
      2.17007      1.15338      2.04825        -0.008519      0.006898      0.036536
      6.96216      6.70797      2.33809        -0.011816     -0.007858     -0.013596
     11.50559      4.06114      2.04255         0.015850     -0.012562     -0.005519
     -2.58357     11.73453     10.76631         0.001025      0.002230     -0.004739
     -1.92761      4.00466     11.33558        -0.016048      0.030490     -0.000507
     -2.27396      4.16349      6.54680        -0.017459     -0.006749      0.018058
      4.50017      7.93639      6.44414        -0.019718      0.000027      0.013331
      4.84327      0.15097      7.05190        -0.008992      0.014003     -0.003689
      4.57853      8.29790     11.01279        -0.003752      0.011132     -0.003925
      4.71534      8.01231      2.45229        -0.011060     -0.031116      0.010936
     -2.17463     11.98859      2.39660         0.007809     -0.025132      0.007608
     -4.50901      7.97304      6.65455        -0.017565     -0.008686     -0.002318
      2.35621      4.24376     11.18085        -0.008385     -0.003392      0.010706
      2.47904      3.63482      2.24258         0.005182      0.010679     -0.026107
      9.26905      0.08994     11.23725         0.024638     -0.002818      0.011071
      8.95312      8.15789      2.55860         0.007133     -0.000559     -0.019124
      9.08892      0.26246      6.97517         0.002623     -0.015140      0.011908
      2.29320      4.31744      6.38296         0.002545     -0.019015      0.000765
     -4.50106      8.16058     10.74693        -0.005965      0.012152     -0.031327
      9.37285      0.28196      2.15435        -0.013250      0.020598      0.005498
      0.20734      2.66651      2.22411         0.018471      0.000514     -0.002283
     -0.14657     10.73120     11.20649        -0.008938      0.004128      0.017818
     -2.50792      6.69477     11.01530         0.003904      0.007072      0.005887
     -0.03636      5.04483      6.99220        -0.004745     -0.006057     -0.004503
      2.42043      9.82651      6.74469        -0.008907     -0.012195     -0.001380
      4.29571      2.83425      6.68235         0.002533      0.011594     -0.006653
      6.81547      9.19526     11.39192        -0.019728     -0.000952     -0.035374
      4.43832     10.80799      2.24803        -0.002310     -0.014273     -0.002348
      2.58360      1.33216     11.23508         0.001478     -0.027961     -0.023898
      9.24896      5.70699      2.30710         0.011400     -0.006104     -0.021393
      6.79716      6.60489      6.76428         0.025852      0.002804      0.007241
      6.96915      0.91163      2.63659         0.021474      0.010221     -0.032285
     -2.07833      9.50698      6.57113         0.004753     -0.008135     -0.019806
      2.68131      6.77741     10.83819        -0.004840     -0.004405      0.010288
      4.72690      5.35312      2.18870         0.015875      0.012072      0.005961
     11.71437      1.57998     11.14772        -0.014755     -0.013516     -0.017084
     -4.47537     10.40313      1.85699        -0.015154     -0.002226     -0.008371
      9.65551      2.71350      6.50982        -0.015561      0.009922     -0.002784
     -1.20107      2.47196     13.17956         0.011783      0.006404      0.022509
     -1.34599     10.42959      8.89053         0.002756     -0.014453     -0.002617
     -1.80151      5.16339      8.76429         0.012954      0.020643     -0.002857
      3.23374      8.27997      8.91667        -0.023726     -0.000874      0.010437
      5.27792      1.19881      4.49316         0.001686     -0.024145      0.030622
      5.12063      9.28195     13.23772         0.003642      0.014786     -0.016684
     -3.27181     12.05703     13.13046        -0.013860      0.024911      0.002769
     10.22715      4.18482      4.55120        -0.002060      0.007830     -0.000346
      5.46174      6.48576      4.47994        -0.010163      0.010954      0.001152
     -2.79878      7.99972      8.90715         0.017206     -0.003724      0.000288
      1.95297      5.23174      8.79418        -0.011241      0.011215      0.030643
      3.89791      4.01346      4.53299        -0.003726     -0.010587     -0.003972
     10.90431      0.11859      0.19913         0.017782      0.001369     -0.026215
      8.61392      8.80863      0.17724        -0.019432      0.017409     -0.025175
      8.79404      1.16213      4.55500         0.002364     -0.020799     -0.012403
      1.51698     10.80447      8.86969         0.000000     -0.001546     -0.011954
      1.60291      2.64898      0.14427        -0.005327     -0.035208      0.007609
      8.37926      6.68332      4.44911         0.002578      0.003216      0.019282
 -----------------------------------------------------------------------------------
    total drift:                                0.563959     -0.094122      0.165578


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.37735118 eV

  energy  without entropy=    -1006.37735118  energy(sigma->0) =    -1006.37735118
 


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


    POTLOK:  cpu time      2.2969: real time      2.3024


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


 stress matrix after NEB project (eV)
     -0.14974     -0.06676      0.03907
     -0.06667     -0.10800     -0.05794
      0.03949     -0.05911     -0.19834
  FORCES: max atom, RMS     0.071375    0.026684
  FORCE total and by dimension    0.278592    0.070084
  Stress total and by dimension    0.303749    0.198341


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


    WAVPRE:  cpu time     10.7010: real time     10.8290
    FEWALD:  cpu time      0.0020: real time      0.0021
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43065.11 KBytes
  max/ min on nodes  :       1479.67        919.12

    ORTHCH:  cpu time      0.1695: real time      0.1701
    POTLOK:  cpu time      2.2686: real time      2.2751
    EDDIAG:  cpu time      0.5033: real time      0.5046
     LOOP+:  cpu time     68.8263: real time     69.1256


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




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


    TRIAL :  cpu time      2.6735: real time      2.6813
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.6805: real time      2.6883

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) : 0.6570614E-02  (-0.1527104E+00)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1743411 magnetization      -0.0273177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63937.42792039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58483084
  PAW double counting   =     84726.85638675   -92160.42044354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.34178747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37078062 eV

  energy without entropy =    -1006.37078062  energy(sigma->0) =    -1006.37078062


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




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


    TRIAL :  cpu time      3.0878: real time      3.0966
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0891: real time      3.0979

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.7278827E-02  (-0.7278825E-02)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1743411 magnetization      -0.0273177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63937.42792039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58483084
  PAW double counting   =     84726.85638675   -92160.42044354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.34906630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37805944 eV

  energy without entropy =    -1006.37805944  energy(sigma->0) =    -1006.37805944


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




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


    TRIAL :  cpu time      3.2730: real time      3.2822
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2746: real time      3.2840

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.4670590E-03  (-0.4670592E-03)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1743411 magnetization      -0.0273177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63937.42792039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58483084
  PAW double counting   =     84726.85638675   -92160.42044354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.34953336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37852650 eV

  energy without entropy =    -1006.37852650  energy(sigma->0) =    -1006.37852650


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




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


    TRIAL :  cpu time      3.1476: real time      3.1566
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1486: real time      3.1581

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.5581927E-04  (-0.5582130E-04)
 number of electron     771.0000136 magnetization      -0.9999999
 augmentation part      164.1743411 magnetization      -0.0273177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63937.42792039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58483084
  PAW double counting   =     84726.85638675   -92160.42044354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.34958917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37858232 eV

  energy without entropy =    -1006.37858232  energy(sigma->0) =    -1006.37858232


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




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


    TRIAL :  cpu time      3.3061: real time      3.3157
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      3.4438: real time      3.4541

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.7471099E-05  (-0.7469759E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1728569 magnetization      -0.0279945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63937.42792039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58483084
  PAW double counting   =     84726.85638675   -92160.42044354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.34959665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37858979 eV

  energy without entropy =    -1006.37858979  energy(sigma->0) =    -1006.37858979


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




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


    POTLOK:  cpu time      0.4069: real time      0.4079
    SETDIJ:  cpu time      1.8164: real time      1.8215
    TRIAL :  cpu time      1.7133: real time      1.7186
    CORREC:  cpu time      3.0373: real time      3.0460
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1119: real time      7.1325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2068545E-02  (-0.1320090E-03)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1758989 magnetization      -0.0280908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63928.11915152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07903421
  PAW double counting   =     84738.82858132   -92172.66986130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.87327717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37652125 eV

  energy without entropy =    -1006.37652125  energy(sigma->0) =    -1006.37652125


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




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


    POTLOK:  cpu time      0.4057: real time      0.4068
    SETDIJ:  cpu time      1.9106: real time      1.9159
    TRIAL :  cpu time      1.7963: real time      1.8017
    CORREC:  cpu time      2.6771: real time      2.6846
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.9280: real time      6.9481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345253E-03  ( 0.2159455E-03)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1761316 magnetization      -0.0281086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63928.85626266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11317476
  PAW double counting   =     84739.04713272   -92173.14408112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.91477268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37665577 eV

  energy without entropy =    -1006.37665577  energy(sigma->0) =    -1006.37665577


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




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


    POTLOK:  cpu time      0.4034: real time      0.4045
    SETDIJ:  cpu time      1.8601: real time      1.8652
    TRIAL :  cpu time      1.7583: real time      1.7638
    CORREC:  cpu time     12.7696: real time     12.8062
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time     16.9319: real time     16.9808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5823870E-04  (-0.1945992E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1741430 magnetization      -0.0280619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63929.00381962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12259754
  PAW double counting   =     84738.78395750   -92172.87154918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.78605345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37671401 eV

  energy without entropy =    -1006.37671401  energy(sigma->0) =    -1006.37671401


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




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


    POTLOK:  cpu time      0.4146: real time      0.4157
    SETDIJ:  cpu time      1.9298: real time      1.9350
    TRIAL :  cpu time      1.7043: real time      1.7096
    CORREC:  cpu time      2.6178: real time      2.6253
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      6.8041: real time      6.8239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434747E-03  ( 0.2072333E-02)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1754998 magnetization      -0.0280600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63928.99661102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13730056
  PAW double counting   =     84736.98863832   -92170.72409421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.16024433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37685749 eV

  energy without entropy =    -1006.37685749  energy(sigma->0) =    -1006.37685749


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




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


    POTLOK:  cpu time      0.4091: real time      0.4101
    SETDIJ:  cpu time      1.8594: real time      1.8646
    TRIAL :  cpu time      1.7829: real time      1.7883
    CORREC:  cpu time      3.1292: real time      3.1381
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3192: real time      7.3401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862950E-03  (-0.1325599E-03)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1786801 magnetization      -0.0280887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63929.59927911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17593344
  PAW double counting   =     84735.86814630   -92169.56650139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.63349622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37704378 eV

  energy without entropy =    -1006.37704378  energy(sigma->0) =    -1006.37704378


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




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


    POTLOK:  cpu time      0.4142: real time      0.4156
    SETDIJ:  cpu time      1.8404: real time      1.8453
    TRIAL :  cpu time      1.8550: real time      1.8604
    CORREC:  cpu time     12.6258: real time     12.6620
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time     16.8771: real time     16.9255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334632E-03  (-0.1484241E-03)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1817074 magnetization      -0.0280103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63930.21570307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20216572
  PAW double counting   =     84736.29243729   -92170.26161007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.77262031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37717725 eV

  energy without entropy =    -1006.37717725  energy(sigma->0) =    -1006.37717725


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




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


    POTLOK:  cpu time      0.4304: real time      0.4318
    SETDIJ:  cpu time      1.8567: real time      1.8617
    TRIAL :  cpu time      1.7014: real time      1.7065
    CORREC:  cpu time      3.1060: real time      3.1150
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2326: real time      7.2538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516519E-03  (-0.4350499E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1802350 magnetization      -0.0279949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63930.95156144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24451314
  PAW double counting   =     84735.37614933   -92169.41675865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.00782448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37732890 eV

  energy without entropy =    -1006.37732890  energy(sigma->0) =    -1006.37732890


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




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


    POTLOK:  cpu time      0.4225: real time      0.4239
    SETDIJ:  cpu time      1.8841: real time      1.8894
    TRIAL :  cpu time      1.7450: real time      1.7500
    CORREC:  cpu time      3.1095: real time      3.1187
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3009: real time      7.3225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4324091E-04  (-0.7435365E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1809954 magnetization      -0.0280266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63930.76205931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23988777
  PAW double counting   =     84734.82609719   -92168.69872534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.36072565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37737214 eV

  energy without entropy =    -1006.37737214  energy(sigma->0) =    -1006.37737214


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




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


    POTLOK:  cpu time      0.4112: real time      0.4122
    SETDIJ:  cpu time      1.8434: real time      1.8486
    TRIAL :  cpu time      1.8829: real time      1.8885
    CORREC:  cpu time      3.2155: real time      3.2247
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.4978: real time      7.5195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170539E-03  (-0.2056783E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1818226 magnetization      -0.0280098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63931.30281393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27304609
  PAW double counting   =     84733.96480420   -92167.80359018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.88708857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37748919 eV

  energy without entropy =    -1006.37748919  energy(sigma->0) =    -1006.37748919


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      1.8666: real time      1.8717
    TRIAL :  cpu time      1.8605: real time      1.8660
    CORREC:  cpu time      3.1599: real time      3.1694
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.4521: real time      7.4740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2202533E-04  (-0.5045449E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1817792 magnetization      -0.0279017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63931.52846833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28304059
  PAW double counting   =     84734.02833363   -92167.94218848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.59638183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37751122 eV

  energy without entropy =    -1006.37751122  energy(sigma->0) =    -1006.37751122


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




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


    POTLOK:  cpu time      0.4101: real time      0.4111
    SETDIJ:  cpu time      1.9095: real time      1.9148
    TRIAL :  cpu time      1.6990: real time      1.7043
    CORREC:  cpu time      3.1128: real time      3.1216
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2691: real time      7.2901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7188195E-04  (-0.2116331E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1811712 magnetization      -0.0279336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63931.88792598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30434565
  PAW double counting   =     84733.41243426   -92167.29762717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.28696307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37758310 eV

  energy without entropy =    -1006.37758310  energy(sigma->0) =    -1006.37758310


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




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


    POTLOK:  cpu time      0.4137: real time      0.4148
    SETDIJ:  cpu time      1.8392: real time      1.8442
    TRIAL :  cpu time      1.8733: real time      1.8789
    CORREC:  cpu time      3.1385: real time      3.1474
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4031: real time      7.4245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2150089E-04  (-0.1301302E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1808492 magnetization      -0.0279825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63931.83978155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30394848
  PAW double counting   =     84733.23647880   -92167.06946597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.38693757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37760460 eV

  energy without entropy =    -1006.37760460  energy(sigma->0) =    -1006.37760460


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




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


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      1.8707: real time      1.8759
    TRIAL :  cpu time      1.8794: real time      1.8851
    CORREC:  cpu time      3.1485: real time      3.1575
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.4505: real time      7.4724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1791246E-04  (-0.1323730E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1807380 magnetization      -0.0279664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63931.93567117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30976527
  PAW double counting   =     84733.07872455   -92166.89944806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.30914629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37762251 eV

  energy without entropy =    -1006.37762251  energy(sigma->0) =    -1006.37762251


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




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


    POTLOK:  cpu time      0.4064: real time      0.4074
    SETDIJ:  cpu time      1.8742: real time      1.8794
    TRIAL :  cpu time      1.7903: real time      1.7958
    CORREC:  cpu time      3.1991: real time      3.2082
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.4081: real time      7.4297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363964E-04  (-0.1874050E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1803086 magnetization      -0.0279346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.01113306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31334815
  PAW double counting   =     84732.99992098   -92166.82337104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.23455438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37763615 eV

  energy without entropy =    -1006.37763615  energy(sigma->0) =    -1006.37763615


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




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


    POTLOK:  cpu time      0.4117: real time      0.4131
    SETDIJ:  cpu time      1.8517: real time      1.8568
    TRIAL :  cpu time      1.6846: real time      1.6894
    CORREC:  cpu time      3.1240: real time      3.1330
    CHARGE:  cpu time      0.1380: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2113: real time      7.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196824E-04  (-0.2999958E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1794332 magnetization      -0.0279012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.14754093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32107086
  PAW double counting   =     84732.75709962   -92166.56768254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.11875832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37765812 eV

  energy without entropy =    -1006.37765812  energy(sigma->0) =    -1006.37765812


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




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


    POTLOK:  cpu time      0.4156: real time      0.4166
    SETDIJ:  cpu time      1.9068: real time      1.9121
    TRIAL :  cpu time      1.7760: real time      1.7815
    CORREC:  cpu time      3.1477: real time      3.1567
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3848: real time      7.4059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3573054E-04  (-0.4967545E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1793367 magnetization      -0.0279098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.31529417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33211857
  PAW double counting   =     84732.32304737   -92166.09286623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.00285260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37769385 eV

  energy without entropy =    -1006.37769385  energy(sigma->0) =    -1006.37769385


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




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


    POTLOK:  cpu time      0.4171: real time      0.4181
    SETDIJ:  cpu time      1.8541: real time      1.8593
    TRIAL :  cpu time      1.8591: real time      1.8647
    CORREC:  cpu time      3.1679: real time      3.1771
    CHARGE:  cpu time      0.1365: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.4358: real time      7.4574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4946152E-05  (-0.5676682E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1789555 magnetization      -0.0279387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.31896613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33248276
  PAW double counting   =     84732.29822025   -92166.06360346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.00398542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37769880 eV

  energy without entropy =    -1006.37769880  energy(sigma->0) =    -1006.37769880


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




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


    POTLOK:  cpu time      0.4189: real time      0.4201
    SETDIJ:  cpu time      1.8399: real time      1.8451
    TRIAL :  cpu time      1.7399: real time      1.7449
    CORREC:  cpu time     12.7051: real time     12.7419
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time     16.8527: real time     16.9018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6355447E-05  (-0.1282190E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1768399 magnetization      -0.0280519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.34334309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33431462
  PAW double counting   =     84732.19890851   -92165.94937640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.99636198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37770515 eV

  energy without entropy =    -1006.37770515  energy(sigma->0) =    -1006.37770515


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




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


    POTLOK:  cpu time      0.4752: real time      0.4767
    SETDIJ:  cpu time      1.8627: real time      1.8678
    TRIAL :  cpu time      1.8145: real time      1.8197
    CORREC:  cpu time      3.1117: real time      3.1210
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.4176: real time      7.4396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181726E-04  (-0.2487262E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1768178 magnetization      -0.0280119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.54768360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34728529
  PAW double counting   =     84731.64744818   -92165.33085411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.87206594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37771697 eV

  energy without entropy =    -1006.37771697  energy(sigma->0) =    -1006.37771697


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




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


    POTLOK:  cpu time      0.4751: real time      0.4762
    SETDIJ:  cpu time      1.8590: real time      1.8641
    TRIAL :  cpu time      1.7368: real time      1.7422
    CORREC:  cpu time      3.0943: real time      3.1030
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3033: real time      7.3247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2503220E-04  (-0.5496270E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1767864 magnetization      -0.0279567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.55402630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34737226
  PAW double counting   =     84731.64704671   -92165.33061194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.86567593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37774200 eV

  energy without entropy =    -1006.37774200  energy(sigma->0) =    -1006.37774200


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




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


    POTLOK:  cpu time      0.4201: real time      0.4213
    SETDIJ:  cpu time      1.8498: real time      1.8548
    TRIAL :  cpu time      1.8108: real time      1.8164
    CORREC:  cpu time      3.2358: real time      3.2451
    CHARGE:  cpu time      0.1535: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.4711: real time      7.4930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5497233E-05  (-0.1297806E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1767463 magnetization      -0.0279278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.56692074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34784518
  PAW double counting   =     84731.64601433   -92165.33030674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.85253273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37774750 eV

  energy without entropy =    -1006.37774750  energy(sigma->0) =    -1006.37774750


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




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


    POTLOK:  cpu time      0.4176: real time      0.4186
    SETDIJ:  cpu time      1.8561: real time      1.8613
    TRIAL :  cpu time      1.6960: real time      1.7012
    CORREC:  cpu time      3.1026: real time      3.1115
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.2137: real time      7.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456225E-05  (-0.1675026E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1765961 magnetization      -0.0278755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.57473913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34825906
  PAW double counting   =     84731.63989245   -92165.32320608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.84610845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37774896 eV

  energy without entropy =    -1006.37774896  energy(sigma->0) =    -1006.37774896


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




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


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.8462: real time      1.8512
    TRIAL :  cpu time      1.7924: real time      1.7979
    CORREC:  cpu time      3.1305: real time      3.1394
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3406: real time      7.3620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8466159E-06  (-0.1953353E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1765668 magnetization      -0.0278796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.59334187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34946038
  PAW double counting   =     84731.61472763   -92165.29239237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.83435677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37774980 eV

  energy without entropy =    -1006.37774980  energy(sigma->0) =    -1006.37774980


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




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


    POTLOK:  cpu time      0.4154: real time      0.4168
    SETDIJ:  cpu time      1.8457: real time      1.8507
    TRIAL :  cpu time      1.8898: real time      1.8954
    CORREC:  cpu time      3.2436: real time      3.2531
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.5360: real time      7.5582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883571E-05  (-0.4351112E-06)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1765241 magnetization      -0.0278849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.59494417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34957765
  PAW double counting   =     84731.61196261   -92165.28839020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.83411077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37775169 eV

  energy without entropy =    -1006.37775169  energy(sigma->0) =    -1006.37775169


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




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


    POTLOK:  cpu time      0.4338: real time      0.4349
    SETDIJ:  cpu time      1.8452: real time      1.8504
    TRIAL :  cpu time      1.8510: real time      1.8565
    CORREC:  cpu time      3.1537: real time      3.1627
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4228: real time      7.4441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3354799E-06  (-0.1786227E-06)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764860 magnetization      -0.0278878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.59754839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34975390
  PAW double counting   =     84731.60836585   -92165.28311982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.83335676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37775202 eV

  energy without entropy =    -1006.37775202  energy(sigma->0) =    -1006.37775202


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




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


    POTLOK:  cpu time      0.4237: real time      0.4251
    SETDIJ:  cpu time      1.8424: real time      1.8474
    TRIAL :  cpu time      1.7093: real time      1.7144
    CORREC:  cpu time      3.0992: real time      3.1080
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2125: real time      7.2337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584704E-07  (-0.1162185E-06)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764615 magnetization      -0.0278881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.59994793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34990888
  PAW double counting   =     84731.60543408   -92165.27876380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.83253647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37775204 eV

  energy without entropy =    -1006.37775204  energy(sigma->0) =    -1006.37775204


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




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


    POTLOK:  cpu time      0.4146: real time      0.4159
    SETDIJ:  cpu time      1.8815: real time      1.8867
    TRIAL :  cpu time      1.8081: real time      1.8133
    CORREC:  cpu time      3.0965: real time      3.1056
    EDDIAG:  cpu time      0.4807: real time      0.4818
    CHARGE:  cpu time      0.1354: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.8175: real time      7.8402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4220055E-08  (-0.8065415E-07)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764403 magnetization      -0.0278878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.87893022
  Ewald energy   TEWEN  =     -5839.77761862
  -Hartree energ DENC   =    -63932.60154591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35000769
  PAW double counting   =     84731.60364229   -92165.27609824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.83191107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37775203 eV

  energy without entropy =    -1006.37775203  energy(sigma->0) =    -1006.37775203


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


  average scaling for gradient   0.4842


 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 -86.5472       2 -52.8015       3 -52.0608       4 -52.4927       5 -53.3522
       6 -52.1522       7 -52.2747       8 -53.2153       9 -53.4575      10-104.5754
      11-105.3396      12-105.1065      13-105.1347      14-104.6917      15-105.0795
      16-104.4602      17-105.2132      18-105.5466      19-105.7981      20-104.5922
      21-106.0499      22-105.0586      23-104.4791      24 -85.6517      25 -85.5412
      26 -85.1242      27 -85.1254      28 -85.3684      29 -85.4088      30 -85.6453
      31 -84.2809      32 -85.0872      33 -84.9160      34 -84.3731      35 -84.8668
      36 -85.4128      37 -85.0901      38-124.8760      39-125.7523      40-124.0678
      41-125.3107      42-124.2484      43-124.2740      44-125.1918      45-125.5599
      46-125.4196      47-125.0138      48-125.5631      49-125.2432      50-125.1985
      51-125.5775      52-125.3237      53-124.5928      54-124.8383      55-125.8629
      56-122.6158      57-125.7768      58-124.6150      59-126.7827      60-123.5951
      61-123.6440      62-126.5733      63-123.8434      64-125.1753      65-122.3510
      66-123.8088      67-124.5590      68-122.4670      69-126.6536      70-125.8326
      71-125.7975      72-125.2155      73-125.7826      74-124.5477      75-123.8706
      76-125.0015      77-126.2465      78-125.0631      79-125.0674      80-125.5194
      81-125.0448      82-125.0984      83-125.2983      84-123.5029      85-125.9934
      86-123.5474      87-125.8274      88-123.8335      89-124.5108      90-125.5879
      91-126.2570      92-124.5827      93-124.8028      94-125.5064      95-125.3214
      96-125.1555      97-125.4583      98-125.3383      99-125.5083     100-124.5695
     101-124.9648     102-124.9991     103-125.1664     104-124.9661     105-125.6168
     106-125.3996     107-125.0672     108-124.7335     109-125.2772
 
 
 
 E-fermi :   1.2228     XC(G=0):  -6.8447     alpha+bet : -6.3272

 Fermi energy:         1.2228322716

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4076      1.00000
      2    -139.2991      1.00000
      3    -139.1597      1.00000
      4    -138.7365      1.00000
      5    -138.4331      1.00000
      6    -138.2105      1.00000
      7    -138.0852      1.00000
      8    -137.9953      1.00000
      9    -113.8515      1.00000
     10    -106.8740      1.00000
     11    -106.6236      1.00000
     12    -106.3712      1.00000
     13    -106.1623      1.00000
     14    -106.0361      1.00000
     15    -105.9584      1.00000
     16    -105.9312      1.00000
     17    -105.9038      1.00000
     18    -105.8819      1.00000
     19    -105.5138      1.00000
     20    -105.4139      1.00000
     21    -105.3987      1.00000
     22    -105.3035      1.00000
     23    -105.2837      1.00000
     24     -93.6467      1.00000
     25     -93.6291      1.00000
     26     -93.6028      1.00000
     27     -93.5464      1.00000
     28     -93.5300      1.00000
     29     -93.4734      1.00000
     30     -93.4156      1.00000
     31     -93.3798      1.00000
     32     -93.3355      1.00000
     33     -92.9877      1.00000
     34     -92.9624      1.00000
     35     -92.9042      1.00000
     36     -92.6926      1.00000
     37     -92.6526      1.00000
     38     -92.6002      1.00000
     39     -92.4837      1.00000
     40     -92.4160      1.00000
     41     -92.3726      1.00000
     42     -92.3545      1.00000
     43     -92.3079      1.00000
     44     -92.2662      1.00000
     45     -92.2386      1.00000
     46     -92.2092      1.00000
     47     -92.1559      1.00000
     48     -69.7858      1.00000
     49     -69.7737      1.00000
     50     -69.6833      1.00000
     51     -66.6166      1.00000
     52     -66.6034      1.00000
     53     -66.5894      1.00000
     54     -66.3680      1.00000
     55     -66.3485      1.00000
     56     -66.3392      1.00000
     57     -66.1309      1.00000
     58     -66.1054      1.00000
     59     -66.0629      1.00000
     60     -65.9226      1.00000
     61     -65.8877      1.00000
     62     -65.8643      1.00000
     63     -65.7950      1.00000
     64     -65.7740      1.00000
     65     -65.7272      1.00000
     66     -65.7217      1.00000
     67     -65.7013      1.00000
     68     -65.6893      1.00000
     69     -65.6716      1.00000
     70     -65.6508      1.00000
     71     -65.6494      1.00000
     72     -65.6493      1.00000
     73     -65.6386      1.00000
     74     -65.6270      1.00000
     75     -65.6174      1.00000
     76     -65.5757      1.00000
     77     -65.5735      1.00000
     78     -65.2826      1.00000
     79     -65.2570      1.00000
     80     -65.1951      1.00000
     81     -65.1857      1.00000
     82     -65.1590      1.00000
     83     -65.1484      1.00000
     84     -65.1455      1.00000
     85     -65.0874      1.00000
     86     -65.0827      1.00000
     87     -65.0742      1.00000
     88     -65.0685      1.00000
     89     -65.0447      1.00000
     90     -65.0144      1.00000
     91     -64.9598      1.00000
     92     -64.9493      1.00000
     93     -25.4760      1.00000
     94     -25.3731      1.00000
     95     -25.2266      1.00000
     96     -24.5703      1.00000
     97     -24.5450      1.00000
     98     -24.5311      1.00000
     99     -24.4690      1.00000
    100     -24.3801      1.00000
    101     -24.2872      1.00000
    102     -24.2511      1.00000
    103     -24.1782      1.00000
    104     -24.0820      1.00000
    105     -23.7288      1.00000
    106     -23.5988      1.00000
    107     -23.2534      1.00000
    108     -22.8984      1.00000
    109     -22.8701      1.00000
    110     -22.7904      1.00000
    111     -22.7367      1.00000
    112     -22.6545      1.00000
    113     -22.6245      1.00000
    114     -22.4699      1.00000
    115     -22.4298      1.00000
    116     -22.3972      1.00000
    117     -22.3718      1.00000
    118     -22.3068      1.00000
    119     -22.2645      1.00000
    120     -22.2454      1.00000
    121     -22.1616      1.00000
    122     -22.1525      1.00000
    123     -22.1381      1.00000
    124     -22.1055      1.00000
    125     -22.0899      1.00000
    126     -22.0407      1.00000
    127     -21.9736      1.00000
    128     -21.9380      1.00000
    129     -21.9243      1.00000
    130     -21.9064      1.00000
    131     -21.8943      1.00000
    132     -21.8821      1.00000
    133     -21.8505      1.00000
    134     -21.7937      1.00000
    135     -21.7591      1.00000
    136     -21.7588      1.00000
    137     -21.6918      1.00000
    138     -21.6806      1.00000
    139     -21.6386      1.00000
    140     -21.6339      1.00000
    141     -21.5438      1.00000
    142     -21.5122      1.00000
    143     -21.4361      1.00000
    144     -21.3165      1.00000
    145     -21.2771      1.00000
    146     -21.2313      1.00000
    147     -21.2048      1.00000
    148     -21.1757      1.00000
    149     -21.1252      1.00000
    150     -21.0736      1.00000
    151     -20.7171      1.00000
    152     -20.6727      1.00000
    153     -20.5464      1.00000
    154     -20.4975      1.00000
    155     -20.4293      1.00000
    156     -20.2191      1.00000
    157     -20.1651      1.00000
    158     -20.1345      1.00000
    159     -20.0780      1.00000
    160     -19.8746      1.00000
    161     -19.8037      1.00000
    162     -18.6951      1.00000
    163     -18.5510      1.00000
    164     -18.4133      1.00000
    165     -13.8677      1.00000
    166     -13.4994      1.00000
    167     -13.3948      1.00000
    168     -12.7355      1.00000
    169     -12.5307      1.00000
    170     -12.3781      1.00000
    171     -12.2438      1.00000
    172     -11.7050      1.00000
    173     -11.6039      1.00000
    174     -11.5540      1.00000
    175     -11.4994      1.00000
    176     -11.2936      1.00000
    177     -11.1295      1.00000
    178     -10.9153      1.00000
    179     -10.7602      1.00000
    180     -10.5794      1.00000
    181     -10.4647      1.00000
    182     -10.4173      1.00000
    183     -10.1611      1.00000
    184     -10.1300      1.00000
    185     -10.0570      1.00000
    186     -10.0062      1.00000
    187      -9.9269      1.00000
    188      -9.8564      1.00000
    189      -9.8004      1.00000
    190      -9.7246      1.00000
    191      -9.6594      1.00000
    192      -9.6074      1.00000
    193      -9.5824      1.00000
    194      -9.4750      1.00000
    195      -9.4114      1.00000
    196      -9.3851      1.00000
    197      -9.3108      1.00000
    198      -9.1943      1.00000
    199      -9.1556      1.00000
    200      -9.1291      1.00000
    201      -9.0635      1.00000
    202      -9.0178      1.00000
    203      -8.9966      1.00000
    204      -8.9399      1.00000
    205      -8.8700      1.00000
    206      -8.7723      1.00000
    207      -8.7342      1.00000
    208      -8.6749      1.00000
    209      -8.6450      1.00000
    210      -8.5996      1.00000
    211      -8.5532      1.00000
    212      -8.5364      1.00000
    213      -8.4818      1.00000
    214      -8.4325      1.00000
    215      -8.3815      1.00000
    216      -8.3372      1.00000
    217      -8.2020      1.00000
    218      -8.1630      1.00000
    219      -7.9226      1.00000
    220      -7.8546      1.00000
    221      -7.7154      1.00000
    222      -7.6743      1.00000
    223      -7.6555      1.00000
    224      -7.5082      1.00000
    225      -7.3856      1.00000
    226      -7.3263      1.00000
    227      -7.2381      1.00000
    228      -7.1771      1.00000
    229      -6.9965      1.00000
    230      -6.9095      1.00000
    231      -6.8584      1.00000
    232      -6.8397      1.00000
    233      -6.8050      1.00000
    234      -6.7985      1.00000
    235      -6.6967      1.00000
    236      -6.6703      1.00000
    237      -6.6239      1.00000
    238      -6.5520      1.00000
    239      -6.5455      1.00000
    240      -6.5263      1.00000
    241      -6.5018      1.00000
    242      -6.4296      1.00000
    243      -6.4175      1.00000
    244      -6.3762      1.00000
    245      -6.3576      1.00000
    246      -6.3356      1.00000
    247      -6.3104      1.00000
    248      -6.2845      1.00000
    249      -6.2727      1.00000
    250      -6.2563      1.00000
    251      -6.2397      1.00000
    252      -6.2161      1.00000
    253      -6.1685      1.00000
    254      -6.1635      1.00000
    255      -6.1213      1.00000
    256      -6.0912      1.00000
    257      -6.0706      1.00000
    258      -6.0227      1.00000
    259      -5.9980      1.00000
    260      -5.9668      1.00000
    261      -5.9327      1.00000
    262      -5.8898      1.00000
    263      -5.8215      1.00000
    264      -5.7637      1.00000
    265      -5.7344      1.00000
    266      -5.7037      1.00000
    267      -5.6476      1.00000
    268      -5.6451      1.00000
    269      -5.6120      1.00000
    270      -5.5544      1.00000
    271      -5.5299      1.00000
    272      -5.4667      1.00000
    273      -5.4266      1.00000
    274      -5.3890      1.00000
    275      -5.3711      1.00000
    276      -5.2663      1.00000
    277      -5.2312      1.00000
    278      -5.2171      1.00000
    279      -5.1979      1.00000
    280      -5.1912      1.00000
    281      -5.1476      1.00000
    282      -5.1251      1.00000
    283      -5.1198      1.00000
    284      -5.0938      1.00000
    285      -5.0510      1.00000
    286      -5.0134      1.00000
    287      -4.9920      1.00000
    288      -4.9778      1.00000
    289      -4.9243      1.00000
    290      -4.9089      1.00000
    291      -4.8844      1.00000
    292      -4.8637      1.00000
    293      -4.8411      1.00000
    294      -4.7981      1.00000
    295      -4.7805      1.00000
    296      -4.7619      1.00000
    297      -4.7207      1.00000
    298      -4.7108      1.00000
    299      -4.6536      1.00000
    300      -4.6445      1.00000
    301      -4.6095      1.00000
    302      -4.5872      1.00000
    303      -4.5432      1.00000
    304      -4.5302      1.00000
    305      -4.4978      1.00000
    306      -4.4909      1.00000
    307      -4.4591      1.00000
    308      -4.4522      1.00000
    309      -4.4197      1.00000
    310      -4.3845      1.00000
    311      -4.3750      1.00000
    312      -4.3659      1.00000
    313      -4.3451      1.00000
    314      -4.3222      1.00000
    315      -4.2940      1.00000
    316      -4.2749      1.00000
    317      -4.2176      1.00000
    318      -4.1955      1.00000
    319      -4.1287      1.00000
    320      -4.1098      1.00000
    321      -4.0951      1.00000
    322      -4.0749      1.00000
    323      -4.0534      1.00000
    324      -4.0453      1.00000
    325      -4.0098      1.00000
    326      -4.0063      1.00000
    327      -3.9793      1.00000
    328      -3.9563      1.00000
    329      -3.9108      1.00000
    330      -3.9011      1.00000
    331      -3.8979      1.00000
    332      -3.8820      1.00000
    333      -3.8712      1.00000
    334      -3.8496      1.00000
    335      -3.8191      1.00000
    336      -3.7943      1.00000
    337      -3.7840      1.00000
    338      -3.7498      1.00000
    339      -3.7312      1.00000
    340      -3.7123      1.00000
    341      -3.6772      1.00000
    342      -3.6599      1.00000
    343      -3.6354      1.00000
    344      -3.6047      1.00000
    345      -3.5929      1.00000
    346      -3.5148      1.00000
    347      -3.5089      1.00000
    348      -3.4636      1.00000
    349      -3.4498      1.00000
    350      -3.4112      1.00000
    351      -3.3914      1.00000
    352      -3.3741      1.00000
    353      -3.3417      1.00000
    354      -3.3137      1.00000
    355      -3.3003      1.00000
    356      -3.2312      1.00000
    357      -3.1921      1.00000
    358      -3.1685      1.00000
    359      -3.1328      1.00000
    360      -3.1135      1.00000
    361      -3.0686      1.00000
    362      -3.0411      1.00000
    363      -3.0047      1.00000
    364      -2.9555      1.00000
    365      -2.9467      1.00000
    366      -2.9368      1.00000
    367      -2.8953      1.00000
    368      -2.8355      1.00000
    369      -2.8199      1.00000
    370      -2.7638      1.00000
    371      -2.7108      1.00000
    372      -2.6609      1.00000
    373      -2.5519      1.00000
    374      -2.4392      1.00000
    375      -2.3754      1.00000
    376      -2.2596      1.00000
    377      -2.1653      1.00000
    378      -2.1039      1.00000
    379      -2.0247      1.00000
    380      -1.9005      1.00000
    381      -0.4104      1.00000
    382      -0.3503      1.00000
    383      -0.2911      1.00000
    384      -0.2035      1.00000
    385      -0.0195      1.00000
    386       2.2537      0.00000
    387       3.7536      0.00000
    388       4.3894      0.00000
    389       4.7164      0.00000
    390       4.8266      0.00000
    391       5.0186      0.00000
    392       5.0396      0.00000
    393       5.0550      0.00000
    394       5.1563      0.00000
    395       5.3933      0.00000
    396       5.5675      0.00000
    397       5.6438      0.00000
    398       5.7498      0.00000
    399       5.8785      0.00000
    400       5.8943      0.00000
    401       5.9481      0.00000
    402       5.9992      0.00000
    403       6.0106      0.00000
    404       6.0235      0.00000
    405       6.0451      0.00000
    406       6.0981      0.00000
    407       6.2291      0.00000
    408       6.2937      0.00000
    409       6.3909      0.00000
    410       6.4260      0.00000
    411       6.5300      0.00000
    412       6.6293      0.00000
    413       6.6978      0.00000
    414       6.7216      0.00000
    415       6.7775      0.00000
    416       6.8063      0.00000
    417       6.8448      0.00000
    418       6.8572      0.00000
    419       6.8965      0.00000
    420       6.9205      0.00000
    421       6.9533      0.00000
    422       6.9991      0.00000
    423       7.0205      0.00000
    424       7.0390      0.00000
    425       7.0907      0.00000
    426       7.1215      0.00000
    427       7.1226      0.00000
    428       7.1659      0.00000
    429       7.2045      0.00000
    430       7.2090      0.00000
    431       7.2531      0.00000
    432       7.2845      0.00000
    433       7.2918      0.00000
    434       7.3499      0.00000
    435       7.3556      0.00000
    436       7.3771      0.00000
    437       7.3956      0.00000
    438       7.4305      0.00000
    439       7.4475      0.00000
    440       7.4833      0.00000
    441       7.5115      0.00000
    442       7.5574      0.00000
    443       7.5669      0.00000
    444       7.6221      0.00000
    445       7.6367      0.00000
    446       7.6675      0.00000
    447       7.6967      0.00000
    448       7.7291      0.00000
    449       7.7481      0.00000
    450       7.7637      0.00000
    451       7.7980      0.00000
    452       7.8347      0.00000
    453       7.8517      0.00000
    454       7.8967      0.00000
    455       7.9116      0.00000
    456       7.9427      0.00000
    457       7.9563      0.00000
    458       7.9861      0.00000
    459       8.0152      0.00000
    460       8.0305      0.00000
    461       8.0693      0.00000
    462       8.1005      0.00000
    463       8.1203      0.00000
    464       8.1460      0.00000
    465       8.1822      0.00000
    466       8.2048      0.00000
    467       8.2150      0.00000
    468       8.2283      0.00000
    469       8.2881      0.00000
    470       8.3285      0.00000
    471       8.3396      0.00000
    472       8.3799      0.00000
    473       8.3987      0.00000
    474       8.4053      0.00000
    475       8.4589      0.00000
    476       8.4744      0.00000
    477       8.5185      0.00000
    478       8.5250      0.00000
    479       8.5617      0.00000
    480       8.5743      0.00000
    481       8.6436      0.00000
    482       8.6919      0.00000
    483       8.7194      0.00000
    484       8.7452      0.00000
    485       8.7590      0.00000
    486       8.7920      0.00000
    487       8.8083      0.00000
    488       8.8361      0.00000
    489       8.9231      0.00000
    490       8.9368      0.00000
    491       8.9778      0.00000
    492       8.9959      0.00000
    493       9.0392      0.00000
    494       9.0665      0.00000
    495       9.1154      0.00000
    496       9.1424      0.00000
    497       9.1663      0.00000
    498       9.1847      0.00000
    499       9.2011      0.00000
    500       9.2248      0.00000
    501       9.2859      0.00000
    502       9.3079      0.00000
    503       9.3519      0.00000
    504       9.3688      0.00000
    505       9.3827      0.00000
    506       9.4195      0.00000
    507       9.4548      0.00000
    508       9.4678      0.00000
    509       9.4836      0.00000
    510       9.5387      0.00000
    511       9.5931      0.00000
    512       9.6220      0.00000
    513       9.6486      0.00000
    514       9.6823      0.00000
    515       9.7126      0.00000
    516       9.7957      0.00000
    517       9.8209      0.00000
    518       9.8379      0.00000
    519       9.8717      0.00000
    520       9.9072      0.00000
 Fermi energy:         1.2228322716

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4074      1.00000
      2    -139.2988      1.00000
      3    -139.1597      1.00000
      4    -138.7364      1.00000
      5    -138.4332      1.00000
      6    -138.2103      1.00000
      7    -138.0853      1.00000
      8    -137.9952      1.00000
      9    -113.8910      1.00000
     10    -106.8740      1.00000
     11    -106.6236      1.00000
     12    -106.3713      1.00000
     13    -106.1623      1.00000
     14    -106.0363      1.00000
     15    -105.9584      1.00000
     16    -105.9312      1.00000
     17    -105.9036      1.00000
     18    -105.8819      1.00000
     19    -105.5138      1.00000
     20    -105.4139      1.00000
     21    -105.3987      1.00000
     22    -105.3035      1.00000
     23    -105.2837      1.00000
     24     -93.6465      1.00000
     25     -93.6286      1.00000
     26     -93.6024      1.00000
     27     -93.5463      1.00000
     28     -93.5299      1.00000
     29     -93.4734      1.00000
     30     -93.4157      1.00000
     31     -93.3798      1.00000
     32     -93.3356      1.00000
     33     -92.9877      1.00000
     34     -92.9625      1.00000
     35     -92.9043      1.00000
     36     -92.6926      1.00000
     37     -92.6526      1.00000
     38     -92.6002      1.00000
     39     -92.4834      1.00000
     40     -92.4157      1.00000
     41     -92.3721      1.00000
     42     -92.3545      1.00000
     43     -92.3078      1.00000
     44     -92.2662      1.00000
     45     -92.2386      1.00000
     46     -92.2091      1.00000
     47     -92.1560      1.00000
     48     -69.8646      1.00000
     49     -69.8126      1.00000
     50     -69.7281      1.00000
     51     -66.6166      1.00000
     52     -66.6034      1.00000
     53     -66.5894      1.00000
     54     -66.3681      1.00000
     55     -66.3486      1.00000
     56     -66.3392      1.00000
     57     -66.1309      1.00000
     58     -66.1055      1.00000
     59     -66.0630      1.00000
     60     -65.9226      1.00000
     61     -65.8877      1.00000
     62     -65.8643      1.00000
     63     -65.7951      1.00000
     64     -65.7749      1.00000
     65     -65.7273      1.00000
     66     -65.7217      1.00000
     67     -65.7013      1.00000
     68     -65.6892      1.00000
     69     -65.6714      1.00000
     70     -65.6507      1.00000
     71     -65.6495      1.00000
     72     -65.6492      1.00000
     73     -65.6386      1.00000
     74     -65.6271      1.00000
     75     -65.6174      1.00000
     76     -65.5757      1.00000
     77     -65.5732      1.00000
     78     -65.2826      1.00000
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     80     -65.1951      1.00000
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     84     -65.1455      1.00000
     85     -65.0873      1.00000
     86     -65.0827      1.00000
     87     -65.0742      1.00000
     88     -65.0685      1.00000
     89     -65.0446      1.00000
     90     -65.0144      1.00000
     91     -64.9598      1.00000
     92     -64.9493      1.00000
     93     -25.4771      1.00000
     94     -25.3759      1.00000
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     96     -24.5734      1.00000
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    114     -22.4774      1.00000
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    172     -11.7060      1.00000
    173     -11.6056      1.00000
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    187      -9.9285      1.00000
    188      -9.8578      1.00000
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    190      -9.7284      1.00000
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    192      -9.6117      1.00000
    193      -9.5839      1.00000
    194      -9.4756      1.00000
    195      -9.4139      1.00000
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    198      -9.1969      1.00000
    199      -9.1565      1.00000
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    207      -8.7389      1.00000
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    213      -8.4823      1.00000
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    219      -7.9248      1.00000
    220      -7.8761      1.00000
    221      -7.7185      1.00000
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    223      -7.6559      1.00000
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    225      -7.3864      1.00000
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    227      -7.2410      1.00000
    228      -7.1849      1.00000
    229      -6.9970      1.00000
    230      -6.9120      1.00000
    231      -6.8620      1.00000
    232      -6.8480      1.00000
    233      -6.8152      1.00000
    234      -6.8057      1.00000
    235      -6.7109      1.00000
    236      -6.6944      1.00000
    237      -6.6255      1.00000
    238      -6.5564      1.00000
    239      -6.5495      1.00000
    240      -6.5285      1.00000
    241      -6.5052      1.00000
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    245      -6.3605      1.00000
    246      -6.3388      1.00000
    247      -6.3165      1.00000
    248      -6.2911      1.00000
    249      -6.2771      1.00000
    250      -6.2612      1.00000
    251      -6.2438      1.00000
    252      -6.2231      1.00000
    253      -6.1811      1.00000
    254      -6.1747      1.00000
    255      -6.1248      1.00000
    256      -6.1036      1.00000
    257      -6.0839      1.00000
    258      -6.0300      1.00000
    259      -6.0031      1.00000
    260      -5.9709      1.00000
    261      -5.9361      1.00000
    262      -5.8926      1.00000
    263      -5.8373      1.00000
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    266      -5.7057      1.00000
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    274      -5.3995      1.00000
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    283      -5.1259      1.00000
    284      -5.1102      1.00000
    285      -5.0535      1.00000
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    287      -4.9949      1.00000
    288      -4.9838      1.00000
    289      -4.9330      1.00000
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    291      -4.8946      1.00000
    292      -4.8669      1.00000
    293      -4.8541      1.00000
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    295      -4.7864      1.00000
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    297      -4.7290      1.00000
    298      -4.7171      1.00000
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    305      -4.4996      1.00000
    306      -4.4952      1.00000
    307      -4.4672      1.00000
    308      -4.4565      1.00000
    309      -4.4274      1.00000
    310      -4.3904      1.00000
    311      -4.3759      1.00000
    312      -4.3677      1.00000
    313      -4.3509      1.00000
    314      -4.3299      1.00000
    315      -4.2990      1.00000
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    327      -3.9953      1.00000
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    336      -3.8004      1.00000
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    338      -3.7592      1.00000
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    364      -2.9602      1.00000
    365      -2.9488      1.00000
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    368      -2.8416      1.00000
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    376      -2.2597      1.00000
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    380      -1.9021      1.00000
    381      -0.5791      1.00000
    382      -0.5162      1.00000
    383      -0.4600      1.00000
    384      -0.3771      1.00000
    385      -0.3285      1.00000
    386       0.9678      1.00000
    387       3.7065      0.00000
    388       4.3039      0.00000
    389       4.5014      0.00000
    390       4.6341      0.00000
    391       4.8955      0.00000
    392       5.0186      0.00000
    393       5.0463      0.00000
    394       5.1066      0.00000
    395       5.3674      0.00000
    396       5.4605      0.00000
    397       5.5096      0.00000
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    399       5.8094      0.00000
    400       5.8731      0.00000
    401       5.9381      0.00000
    402       5.9902      0.00000
    403       6.0040      0.00000
    404       6.0163      0.00000
    405       6.0380      0.00000
    406       6.0896      0.00000
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    418       6.8324      0.00000
    419       6.8873      0.00000
    420       6.8935      0.00000
    421       6.9467      0.00000
    422       6.9821      0.00000
    423       7.0112      0.00000
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    481       8.6381      0.00000
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    486       8.7876      0.00000
    487       8.7964      0.00000
    488       8.8302      0.00000
    489       8.9101      0.00000
    490       8.9275      0.00000
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    512       9.6061      0.00000
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    520       9.9022      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
-79.918  16.019 -16.307  -0.011   0.023   0.013  -0.011   0.019
 16.019   3.750  -6.496   0.002  -0.006  -0.002   0.003  -0.004
-16.307  -6.496  15.864  -0.019  -0.020   0.029  -0.010  -0.011
 -0.011   0.002  -0.019 -73.186   0.009  -0.006 -63.816   0.012
  0.023  -0.006  -0.020   0.009 -73.118   0.005   0.012 -63.757
  0.013  -0.002   0.029  -0.006   0.005 -73.166  -0.011  -0.002
 -0.011   0.003  -0.010 -63.816   0.012  -0.011 -55.696   0.013
  0.019  -0.004  -0.011   0.012 -63.757  -0.002   0.013 -55.644
  0.012  -0.003   0.016  -0.011  -0.002 -63.792  -0.014  -0.007
 -0.015  -0.001   0.027   8.614  -0.037   0.053   5.053  -0.042
  0.014   0.001   0.028  -0.037   8.621   0.060  -0.042   5.056
  0.019   0.003  -0.041   0.053   0.060   8.552   0.061   0.067
 -0.010  -0.029   0.034  -0.004   0.008  -0.016  -0.005   0.007
  0.012   0.020  -0.026   0.033  -0.004   0.008   0.031  -0.002
  0.035  -0.010   0.008   0.000   0.047   0.000  -0.000   0.044
  0.000  -0.032   0.036   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.017  -0.021  -0.012  -0.005   0.002  -0.013  -0.005
 -0.038   0.014   0.068  -0.001  -0.005   0.007  -0.002  -0.003
  0.022  -0.010  -0.043  -0.025   0.006  -0.005  -0.022   0.006
 -0.042   0.007   0.025  -0.001  -0.030   0.000  -0.001  -0.026
 -0.049   0.016   0.072  -0.005  -0.004  -0.020  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.081   0.039  -0.016   0.026   0.004  -0.014   0.026   0.003
 -0.054  -0.027   0.011  -0.005  -0.020   0.004  -0.007  -0.019
  0.041   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.010
  0.092   0.041  -0.017   0.004   0.029  -0.009   0.003   0.029
 -0.046  -0.024   0.010   0.019  -0.002   0.025   0.021  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.026   0.012   0.005
  0.003   0.001   0.000  -0.020  -0.022   0.022  -0.014  -0.016
  0.001  -0.000  -0.003   0.004   0.014   0.002   0.005   0.011
  0.004   0.001  -0.007  -0.012  -0.004   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.003  -0.006   0.013  -0.019  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.031  -0.018   0.046  -0.034  -0.018
 -0.006   0.001  -0.005   0.032   0.041  -0.047   0.037   0.045
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.008  -0.002  -0.006   0.023  -0.003  -0.030   0.025   0.000
  0.002   0.003   0.002   0.001   0.021  -0.015  -0.001   0.028
  0.005   0.000   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.958  16.040 -16.294  -0.004   0.032   0.001  -0.003   0.029
 16.040   3.726  -6.572  -0.002  -0.010   0.005  -0.003  -0.011
-16.294  -6.572  15.435   0.002   0.012  -0.005   0.001   0.001
 -0.004  -0.002   0.002 -73.243   0.035  -0.031 -63.858   0.030
  0.032  -0.010   0.012   0.035 -73.150  -0.010   0.030 -63.779
  0.001   0.005  -0.005  -0.031  -0.010 -73.175  -0.027  -0.009
 -0.003  -0.003   0.001 -63.858   0.030  -0.027 -55.730   0.026
  0.029  -0.011   0.001   0.030 -63.779  -0.009   0.026 -55.662
  0.000   0.005  -0.001  -0.027  -0.009 -63.799  -0.023  -0.008
  0.009   0.007  -0.013   8.603   0.016  -0.010   5.032   0.011
  0.048   0.012  -0.054   0.016   8.634   0.001   0.011   5.057
 -0.021  -0.012   0.029  -0.010   0.001   8.628  -0.004   0.006
 -0.035   0.003  -0.026  -0.005   0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.036   0.001   0.000   0.030   0.000
  0.036  -0.004  -0.004   0.001   0.041   0.002   0.001   0.036
 -0.014  -0.002  -0.022   0.000  -0.006   0.035   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.000  -0.004  -0.005  -0.001
  0.015  -0.008   0.048   0.009   0.007  -0.014   0.009   0.005
 -0.026   0.008  -0.031  -0.034  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.016   0.001  -0.029  -0.006   0.001  -0.030
 -0.006  -0.006   0.048   0.007   0.010  -0.042   0.005   0.010
 -0.023   0.007  -0.031  -0.007  -0.004   0.011  -0.003  -0.003
 -0.001   0.021  -0.013  -0.014  -0.012   0.029  -0.014  -0.012
  0.016  -0.014   0.011   0.033   0.010  -0.012   0.030   0.010
  0.027   0.003   0.004  -0.004   0.022   0.011  -0.004   0.018
  0.019   0.022  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.012  -0.013   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.018  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.001   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.008  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.005  -0.024
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.005   0.006   0.001   0.022  -0.011   0.005   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.191  -0.001  -0.010  -0.194   0.055   0.010   0.208  -0.059  -0.001  -0.007   0.003   0.151  -0.102   0.016   0.157
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.010   0.001   2.254   0.165  -0.244  -0.290  -0.177   0.260   0.009   0.004  -0.006  -0.003  -0.032   0.011   0.045
  0.001  -0.194   0.002   0.165   2.275  -0.269  -0.177  -0.310   0.288   0.005   0.010  -0.007   0.038  -0.010   0.034   0.011
  0.001   0.055  -0.002  -0.244  -0.269   2.566   0.260   0.288  -0.623  -0.006  -0.007   0.017  -0.123   0.040  -0.036  -0.101
  0.000   0.010  -0.001  -0.290  -0.177   0.260   0.334   0.190  -0.278  -0.008  -0.005   0.007   0.003   0.035  -0.012  -0.049
 -0.001   0.208  -0.002  -0.177  -0.310   0.288   0.190   0.352  -0.307  -0.005  -0.009   0.008  -0.042   0.011  -0.038  -0.012
 -0.001  -0.059   0.002   0.260   0.288  -0.623  -0.278  -0.307   0.690   0.007   0.008  -0.018   0.134  -0.043   0.039   0.110
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.017   0.007   0.008  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.151  -0.000  -0.003   0.038  -0.123   0.003  -0.042   0.134  -0.001   0.001  -0.004   1.975   0.018  -0.001  -0.023
 -0.000  -0.102   0.000  -0.032  -0.010   0.040   0.035   0.011  -0.043  -0.000  -0.000   0.001   0.018   1.990   0.001   0.020
 -0.000   0.016  -0.000   0.011   0.034  -0.036  -0.012  -0.038   0.039   0.000   0.002  -0.001  -0.001   0.001   1.996  -0.006
  0.000   0.157  -0.000   0.045   0.011  -0.101  -0.049  -0.012   0.110   0.002  -0.000  -0.003  -0.023   0.020  -0.006   1.974
 -0.000  -0.095   0.000  -0.104  -0.022   0.039   0.114   0.024  -0.042  -0.004  -0.001   0.001   0.014  -0.015  -0.001   0.020
  0.000  -0.012  -0.000  -0.020  -0.016   0.033   0.022   0.017  -0.036  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.015  -0.014   0.016   0.000   0.000  -0.000  -0.000  -0.008   0.000  -0.000
  0.000  -0.010  -0.000  -0.009  -0.005   0.014   0.009   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.019   0.032   0.016   0.021  -0.035  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.018  -0.007  -0.010   0.019   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.018   0.009   0.009  -0.015  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.017  -0.009  -0.010   0.015   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.008   0.010  -0.014  -0.007  -0.009   0.012   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.005   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.012   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.760   0.001   0.174   0.338  -0.314  -0.190  -0.368   0.342   0.005   0.010  -0.010   0.130  -0.102   0.025   0.133
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.174  -0.000  -0.050  -0.066   0.068   0.055   0.075  -0.079  -0.001  -0.002   0.002  -0.055   0.062  -0.018  -0.023
  0.000   0.338  -0.001  -0.066  -0.139   0.121   0.075   0.152  -0.135  -0.002  -0.004   0.004  -0.034   0.046   0.039  -0.067
 -0.001  -0.314   0.001   0.068   0.121  -0.142  -0.079  -0.135   0.160   0.002   0.004  -0.004   0.069  -0.029   0.035   0.089
 -0.000  -0.190   0.001   0.055   0.075  -0.079  -0.060  -0.085   0.090   0.002   0.002  -0.003   0.060  -0.067   0.020   0.025
 -0.000  -0.368   0.001   0.075   0.152  -0.135  -0.085  -0.167   0.152   0.002   0.005  -0.004   0.037  -0.050  -0.043   0.073
  0.001   0.342  -0.001  -0.079  -0.135   0.160   0.090   0.152  -0.179  -0.003  -0.004   0.005  -0.076   0.032  -0.038  -0.097
  0.000   0.005  -0.000  -0.001  -0.002   0.002   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.004   0.002   0.005  -0.004  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.130  -0.001  -0.055  -0.034   0.069   0.060   0.037  -0.076  -0.002  -0.001   0.003  -0.015   0.015  -0.002  -0.019
 -0.000  -0.102   0.001   0.062   0.046  -0.029  -0.067  -0.050   0.032   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.025  -0.000  -0.018   0.039   0.035   0.020  -0.043  -0.038  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.133  -0.001  -0.023  -0.067   0.089   0.025   0.073  -0.097  -0.001  -0.003   0.003  -0.019   0.016  -0.002  -0.014
 -0.000  -0.080   0.001   0.002   0.022  -0.067  -0.003  -0.024   0.073  -0.000   0.001  -0.003   0.011  -0.009   0.001   0.011
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.006  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
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  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.005  -0.000   0.000  -0.002   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.004
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   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      0.0051: real time      0.0051
    FORNL :  cpu time      0.2408: real time      0.2415
    STRESS:  cpu time      2.5673: real time      2.5748
    FORCOR:  cpu time      0.3827: real time      0.3836
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1029.87893  1029.87893  1029.87893
  Ewald    1617.90571  1821.32654 -9279.35933  -250.71374  -786.93423 -1772.55023
  Hartree 24384.48054 24555.09112 14993.03121  -228.44853  -754.86137 -1638.07796
  E(xc)   -4579.23026 -4579.81396 -4579.53703     0.45814     0.00591     0.25176
  Local  -41431.27354-41796.59092-21132.42829   466.40747  1544.14752  3406.91881
  n-local   431.18464   437.21004   423.17102    -3.34387    -0.77906    -3.09416
  augment  3756.96990  3755.45958  3756.46124     2.50800    -0.44493     1.24722
  Kinetic 14790.10267 14777.37325 14788.62996    13.32867    -1.26518     5.34099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01859    -0.06541    -0.15231     0.19615    -0.13134     0.03643
  in kB       0.01340    -0.04715    -0.10979     0.14139    -0.09468     0.02626
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.63
      direct lattice vectors                 reciprocal lattice vectors
    13.867553019  0.036880772  0.070796234     0.072003865  0.041337551 -0.000592884
    -6.903347106 12.024625218  0.001503317    -0.000219256  0.083036839 -0.000309641
     0.080973470  0.049843156 13.309180156    -0.000382989 -0.000229268  0.075139297

  length of vectors
    13.867782773 13.865345837 13.309519807     0.083028316  0.083037706  0.075140623


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.202E+03 -.202E+03 0.298E+03   -.205E+03 0.203E+03 -.289E+03   0.387E+01 -.193E+01 -.887E+01
   0.195E+02 -.175E+03 -.321E+03   -.890E+01 0.176E+03 0.320E+03   -.106E+02 -.951E+00 0.542E+00
   -.433E+02 -.336E+03 -.357E+03   0.479E+02 0.344E+03 0.359E+03   -.459E+01 -.809E+01 -.183E+01
   -.244E+03 0.270E+02 -.308E+03   0.238E+03 -.353E+02 0.311E+03   0.584E+01 0.834E+01 -.244E+01
   -.368E+03 0.110E+03 -.430E+03   0.357E+03 -.110E+03 0.428E+03   0.113E+02 0.456E+00 0.156E+01
   0.269E+03 -.165E+02 0.234E+03   -.279E+03 0.167E+02 -.237E+03   0.929E+01 -.251E+00 0.259E+01
   0.364E+03 -.284E+03 0.350E+03   -.373E+03 0.285E+03 -.351E+03   0.875E+01 -.456E+00 0.122E+01
   0.190E+03 0.244E+03 0.264E+03   -.184E+03 -.235E+03 -.261E+03   -.603E+01 -.968E+01 -.331E+01
   -.119E+03 0.556E+03 0.362E+03   0.122E+03 -.551E+03 -.360E+03   -.316E+01 -.555E+01 -.202E+01
   -.189E+03 -.195E+03 -.155E+03   0.183E+03 0.203E+03 0.156E+03   0.578E+01 -.815E+01 -.941E+00
   0.254E+03 0.718E+02 -.235E+03   -.250E+03 -.721E+02 0.238E+03   -.385E+01 0.333E+00 -.273E+01
   -.885E+02 -.288E+03 0.183E+03   0.932E+02 0.284E+03 -.186E+03   -.473E+01 0.404E+01 0.344E+01
   0.355E+03 0.233E+02 -.312E+03   -.353E+03 -.291E+02 0.315E+03   -.124E+01 0.581E+01 -.314E+01
   0.658E+02 -.171E+03 0.201E+03   -.773E+02 0.171E+03 -.205E+03   0.116E+02 -.931E+00 0.403E+01
   -.456E+03 -.280E+03 0.312E+03   0.467E+03 0.278E+03 -.318E+03   -.117E+02 0.203E+01 0.629E+01
   0.147E+03 -.120E+03 0.235E+03   -.158E+03 0.124E+03 -.240E+03   0.102E+02 -.442E+01 0.459E+01
   0.409E+03 -.435E+02 0.334E+03   -.411E+03 0.489E+02 -.337E+03   0.160E+01 -.536E+01 0.214E+01
   0.193E+03 -.825E+02 -.981E+02   -.197E+03 0.772E+02 0.102E+03   0.370E+01 0.533E+01 -.363E+01
   -.969E+02 0.222E+03 -.140E+03   0.957E+02 -.219E+03 0.139E+03   0.117E+01 -.346E+01 0.128E+00
   -.127E+01 -.188E+03 -.251E+03   0.337E+01 0.198E+03 0.257E+03   -.212E+01 -.994E+01 -.602E+01
   0.109E+03 0.176E+03 0.189E+03   -.108E+03 -.176E+03 -.189E+03   -.109E+01 0.588E+00 -.813E-01
   -.219E+03 0.271E+02 0.133E+03   0.218E+03 -.225E+02 -.134E+03   0.113E+01 -.458E+01 0.576E+00
   -.246E+02 -.295E+03 -.328E+03   0.253E+02 0.306E+03 0.334E+03   -.699E+00 -.108E+02 -.569E+01
   -.109E+02 0.123E+03 0.856E+02   0.992E+01 -.117E+03 -.820E+02   0.105E+01 -.652E+01 -.376E+01
   -.100E+03 -.803E+01 -.724E+02   0.987E+02 0.114E+02 0.693E+02   0.177E+01 -.363E+01 0.311E+01
   -.155E+02 -.731E+02 0.748E+02   0.141E+02 0.745E+02 -.735E+02   0.156E+01 -.168E+01 -.138E+01
   0.616E+02 0.225E+03 0.109E+03   -.654E+02 -.224E+03 -.108E+03   0.395E+01 -.959E+00 -.145E+01
   -.341E+02 0.869E+02 0.969E+02   0.358E+02 -.816E+02 -.944E+02   -.179E+01 -.544E+01 -.269E+01
   -.103E+03 0.392E+02 -.110E+03   0.979E+02 -.366E+02 0.107E+03   0.540E+01 -.264E+01 0.322E+01
   -.168E+03 0.480E+02 -.142E+03   0.163E+03 -.440E+02 0.139E+03   0.549E+01 -.423E+01 0.352E+01
   0.890E+02 -.285E+01 0.980E+02   -.888E+02 0.249E+01 -.977E+02   -.262E+00 0.398E+00 -.362E+00
   -.151E+03 -.909E+01 0.464E+02   0.151E+03 0.589E+01 -.440E+02   0.100E+00 0.334E+01 -.242E+01
   0.110E+03 0.979E+02 -.994E+02   -.110E+03 -.100E+03 0.971E+02   0.436E+00 0.218E+01 0.236E+01
   0.576E+02 -.676E+02 -.865E+02   -.579E+02 0.686E+02 0.865E+02   0.406E+00 -.101E+01 0.449E-01
   0.137E+02 0.993E+02 -.586E+02   -.975E+01 -.987E+02 0.571E+02   -.418E+01 -.696E+00 0.141E+01
   -.175E+03 -.164E+03 0.119E+03   0.175E+03 0.159E+03 -.116E+03   0.307E+00 0.497E+01 -.340E+01
   0.139E+03 0.112E+03 -.101E+03   -.137E+03 -.114E+03 0.996E+02   -.268E+01 0.195E+01 0.195E+01
   -.154E+03 0.134E+03 -.296E+03   0.170E+03 -.117E+03 0.323E+03   -.163E+02 -.174E+02 -.265E+02
   0.921E+01 0.205E+03 -.374E+03   -.105E+01 -.201E+03 0.405E+03   -.819E+01 -.475E+01 -.310E+02
   0.110E+03 -.199E+03 -.286E+03   -.120E+03 0.213E+03 0.296E+03   0.102E+02 -.149E+02 -.938E+01
   -.143E+03 0.224E+01 0.307E+03   0.141E+03 0.250E+02 -.332E+03   0.226E+01 -.273E+02 0.247E+02
   0.207E+03 -.215E+03 0.348E+03   -.216E+03 0.233E+03 -.364E+03   0.910E+01 -.186E+02 0.157E+02
   0.973E+02 -.193E+03 -.417E+03   -.110E+03 0.208E+03 0.430E+03   0.131E+02 -.154E+02 -.127E+02
   -.170E+03 -.124E+02 0.297E+03   0.167E+03 0.389E+02 -.320E+03   0.323E+01 -.266E+02 0.235E+02
   -.854E+02 -.202E+03 -.194E+03   0.620E+02 0.218E+03 0.208E+03   0.234E+02 -.155E+02 -.141E+02
   0.144E+03 -.138E+03 0.183E+03   -.169E+03 0.128E+03 -.191E+03   0.249E+02 0.936E+01 0.814E+01
   -.133E+03 -.412E+02 0.508E+03   0.132E+03 0.557E+02 -.525E+03   0.160E+01 -.145E+02 0.175E+02
   0.166E+02 0.159E+03 -.369E+03   -.830E+01 -.148E+03 0.398E+03   -.836E+01 -.107E+02 -.288E+02
   0.277E+02 0.115E+03 0.409E+03   -.298E+02 -.950E+02 -.436E+03   0.215E+01 -.206E+02 0.268E+02
   0.451E+02 0.124E+03 -.314E+03   -.653E+02 -.109E+03 0.339E+03   0.203E+02 -.156E+02 -.252E+02
   -.151E+03 0.123E+03 0.302E+03   0.138E+03 -.124E+03 -.331E+03   0.129E+02 0.134E+01 0.294E+02
   -.627E+00 0.781E+02 -.370E+03   -.188E+02 -.606E+02 0.396E+03   0.194E+02 -.176E+02 -.258E+02
   0.751E+02 0.167E+03 0.324E+03   -.554E+02 -.172E+03 -.351E+03   -.197E+02 0.549E+01 0.272E+02
   0.194E+03 0.455E+02 -.269E+03   -.194E+03 -.677E+02 0.288E+03   -.105E+00 0.222E+02 -.195E+02
   -.159E+03 -.805E+02 0.404E+03   0.144E+03 0.796E+02 -.434E+03   0.146E+02 0.942E+00 0.298E+02
   -.259E+03 -.406E+03 0.111E+03   0.269E+03 0.425E+03 -.117E+03   -.950E+01 -.196E+02 0.632E+01
   0.636E+02 -.392E+03 0.475E+02   -.501E+02 0.410E+03 -.702E+02   -.136E+02 -.186E+02 0.228E+02
   0.340E+03 0.297E+02 -.929E+02   -.367E+03 -.975E+01 0.954E+02   0.269E+02 -.201E+02 -.248E+01
   -.219E+03 0.283E+03 0.482E+01   0.240E+03 -.315E+03 -.101E+02   -.210E+02 0.321E+02 0.533E+01
   -.124E+03 -.493E+03 0.816E+01   0.127E+03 0.519E+03 -.107E+02   -.330E+01 -.254E+02 0.254E+01
   0.488E+03 -.134E+03 -.105E+03   -.511E+03 0.147E+03 0.112E+03   0.235E+02 -.128E+02 -.640E+01
   -.195E+03 0.243E+03 0.127E+02   0.216E+03 -.274E+03 -.171E+02   -.205E+02 0.312E+02 0.443E+01
   0.475E+03 -.182E+03 0.207E+02   -.499E+03 0.192E+03 -.183E+02   0.241E+02 -.103E+02 -.239E+01
   -.157E+03 0.387E+03 -.238E+02   0.156E+03 -.422E+03 0.178E+02   0.106E+01 0.356E+02 0.599E+01
   0.209E+03 -.402E+03 -.165E+02   -.219E+03 0.421E+03 0.166E+02   0.104E+02 -.188E+02 -.118E+00
   -.442E+03 0.631E+02 -.154E+03   0.466E+03 -.694E+02 0.164E+03   -.242E+02 0.625E+01 -.105E+02
   0.300E+03 -.242E+03 0.354E+02   -.297E+03 0.273E+03 -.250E+02   -.328E+01 -.314E+02 -.104E+02
   0.200E+03 -.380E+03 -.223E+02   -.212E+03 0.399E+03 0.234E+02   0.117E+02 -.192E+02 -.108E+01
   -.339E+03 -.127E+03 -.636E+02   0.371E+03 0.134E+03 0.811E+02   -.331E+02 -.727E+01 -.176E+02
   -.430E+03 0.104E+03 -.214E+03   0.460E+03 -.914E+02 0.221E+03   -.302E+02 -.127E+02 -.734E+01
   0.192E+03 0.397E+03 0.177E+03   -.221E+03 -.416E+03 -.186E+03   0.285E+02 0.191E+02 0.896E+01
   0.209E+03 0.294E+03 0.111E+03   -.241E+03 -.305E+03 -.115E+03   0.324E+02 0.115E+02 0.410E+01
   0.397E+02 0.431E+03 0.187E+03   -.637E+02 -.452E+03 -.193E+03   0.242E+02 0.210E+02 0.605E+01
   -.567E+02 -.935E+02 -.351E+03   0.355E+02 0.976E+02 0.378E+03   0.212E+02 -.411E+01 -.268E+02
   -.104E+03 -.114E+03 -.493E+03   0.115E+03 0.118E+03 0.519E+03   -.112E+02 -.408E+01 -.264E+02
   0.197E+03 0.600E+02 -.350E+03   -.196E+03 -.831E+02 0.378E+03   -.974E+00 0.231E+02 -.277E+02
   0.167E+03 0.276E+03 0.262E+03   -.154E+03 -.295E+03 -.279E+03   -.135E+02 0.195E+02 0.164E+02
   -.165E+03 -.129E+03 0.300E+03   0.185E+03 0.117E+03 -.326E+03   -.199E+02 0.125E+02 0.262E+02
   0.243E+03 0.817E+02 -.370E+03   -.242E+03 -.105E+03 0.398E+03   -.847E+00 0.237E+02 -.278E+02
   0.592E+02 0.142E+03 0.283E+03   -.377E+02 -.153E+03 -.302E+03   -.216E+02 0.106E+02 0.187E+02
   0.108E+03 0.200E+02 -.310E+03   -.106E+03 -.419E+02 0.336E+03   -.254E+01 0.219E+02 -.261E+02
   -.119E+03 -.755E+01 0.297E+03   0.113E+03 0.310E+02 -.320E+03   0.543E+01 -.235E+02 0.225E+02
   -.241E+03 -.236E+03 0.409E+03   0.261E+03 0.222E+03 -.437E+03   -.198E+02 0.135E+02 0.283E+02
   -.115E+03 -.108E+03 -.534E+03   0.124E+03 0.105E+03 0.558E+03   -.955E+01 0.289E+01 -.243E+02
   0.169E+03 0.435E+03 0.349E+03   -.158E+03 -.454E+03 -.368E+03   -.105E+02 0.191E+02 0.198E+02
   0.127E+03 0.685E+02 0.488E+03   -.131E+03 -.775E+02 -.514E+03   0.382E+01 0.905E+01 0.259E+02
   -.242E+03 -.430E+02 -.346E+03   0.248E+03 0.237E+02 0.370E+03   -.563E+01 0.193E+02 -.240E+02
   0.255E+03 -.268E+02 0.563E+03   -.260E+03 0.197E+02 -.588E+03   0.571E+01 0.708E+01 0.256E+02
   0.469E+02 -.896E+02 0.364E+03   -.616E+02 0.751E+02 -.392E+03   0.147E+02 0.146E+02 0.276E+02
   -.934E+02 0.123E+03 -.247E+03   0.113E+03 -.108E+03 0.263E+03   -.195E+02 -.152E+02 -.163E+02
   -.356E+03 0.318E+01 -.387E+03   0.365E+03 -.219E+02 0.411E+03   -.969E+01 0.188E+02 -.240E+02
   0.135E+02 -.390E+02 0.808E+02   -.872E+01 0.300E+02 -.576E+02   -.474E+01 0.903E+01 -.233E+02
   0.286E+02 -.112E+02 -.639E+01   -.230E+02 0.239E+01 0.336E+01   -.569E+01 0.883E+01 0.304E+01
   0.191E+03 0.236E+03 0.254E+02   -.206E+03 -.246E+03 0.541E+00   0.149E+02 0.100E+02 -.260E+02
   -.237E+03 -.713E+02 -.873E+02   0.245E+03 0.756E+02 0.603E+02   -.833E+01 -.427E+01 0.270E+02
   0.245E+03 0.286E+03 0.395E+02   -.254E+03 -.290E+03 -.136E+02   0.828E+01 0.384E+01 -.260E+02
   0.143E+03 0.168E+03 0.833E+02   -.155E+03 -.177E+03 -.593E+02   0.119E+02 0.895E+01 -.240E+02
   -.248E+03 -.266E+02 0.710E+02   0.270E+03 0.292E+02 -.512E+02   -.214E+02 -.257E+01 -.199E+02
   -.373E+03 -.618E+02 -.929E+02   0.381E+03 0.642E+02 0.653E+02   -.762E+01 -.246E+01 0.277E+02
   0.886E+02 -.166E+03 -.298E+02   -.844E+02 0.159E+03 0.310E+02   -.420E+01 0.720E+01 -.121E+01
   0.135E+03 0.496E+02 -.734E+02   -.127E+03 -.507E+02 0.470E+02   -.831E+01 0.106E+01 0.265E+02
   -.204E+03 0.263E+03 -.406E+02   0.219E+03 -.275E+03 0.421E+02   -.148E+02 0.121E+02 -.144E+01
   0.319E+03 0.414E+02 -.739E+02   -.319E+03 -.422E+02 0.483E+02   0.241E+00 0.804E+00 0.257E+02
   0.851E+02 0.236E+02 -.308E+02   -.827E+02 -.241E+02 0.569E+01   -.238E+01 0.506E+00 0.253E+02
   -.140E+03 0.249E+03 -.358E+02   0.148E+03 -.271E+03 0.145E+02   -.843E+01 0.228E+02 0.214E+02
   -.297E+03 0.383E+03 -.504E+02   0.309E+03 -.397E+03 0.513E+02   -.126E+02 0.147E+02 -.819E+00
   -.136E+03 -.117E+03 0.192E+02   0.135E+03 0.114E+03 0.763E+01   0.888E+00 0.329E+01 -.269E+02
   -.534E+02 -.125E+03 -.756E+02   0.530E+02 0.128E+03 0.536E+02   0.343E+00 -.333E+01 0.221E+02
   -.173E+03 -.259E+03 0.216E+02   0.173E+03 0.257E+03 0.724E+01   -.370E+00 0.184E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.751E+01 0.200E+02 0.758E+01   0.853E-13 0.966E-12 -.169E-13   0.798E+01 -.200E+02 -.742E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17414      3.82625      3.43985         0.033702     -0.010874      0.011061
     -1.51451     10.52243     10.46813        -0.013216     -0.011965      0.019185
      5.37565      6.66452      6.07977        -0.028726      0.042458      0.040975
      1.74246      5.46675     10.38854        -0.039188      0.012817      0.033308
      8.54674      1.55037      6.10137        -0.018740     -0.029900     -0.019931
     -1.42828     10.74545      7.30240        -0.005933     -0.002225     -0.045426
      5.35745      6.62902      2.89045         0.008925     -0.000569      0.013849
      1.54030      5.48306      7.27222         0.022344      0.005676     -0.031640
      8.50024      1.38523      2.98694        -0.029816     -0.042237      0.023426
     -1.41850      2.69233      1.58488         0.050928     -0.012348      0.018982
     -1.42932      5.42521     10.47736        -0.004627      0.036071     -0.008371
      2.98701      8.21608      7.16276        -0.027541     -0.007836      0.015857
      5.39847      1.53755      6.22465        -0.009595      0.009359      0.030866
     10.85161      0.19848     11.76180         0.039865     -0.014014      0.001207
     10.01757      4.18092      2.78804         0.007856      0.069583     -0.025949
     -2.91246      8.12437      7.14218        -0.078739     -0.001213     -0.019921
      4.10263      3.88833      2.80440        -0.010109      0.024398     -0.021569
      5.27371      9.39909      1.65744         0.001912     -0.041544      0.031413
     -3.67896     11.91121      1.52553        -0.032197      0.028120      0.049839
      1.47942     10.82596     10.64128        -0.014338      0.006691     -0.002804
      8.49313      9.31533     11.80452         0.009709      0.026220     -0.049274
      1.70996      2.76444     11.73071         0.009924     -0.010864      0.029360
      8.41357      6.72181      6.22939         0.016084     -0.048119      0.037741
     -1.51407      5.34551      7.29862        -0.010749      0.013893      0.013176
      8.45040      9.31262      1.60169         0.029338     -0.059943     -0.068165
     -3.78336     12.02802     11.69352         0.025608     -0.133428     -0.002810
      5.47134      1.14826      2.99950         0.006768      0.010314     -0.029090
      5.37005      9.46042     11.75671        -0.007877      0.069687     -0.078029
      3.10892      8.17957     10.40755        -0.005896      0.020182     -0.040506
     10.10717      4.11277      6.03990        -0.019263      0.009146      0.008228
     -1.30048      2.65044     11.67394        -0.035404      0.017711     -0.018577
      1.57426     10.90888      7.37329         0.018828     -0.012652      0.024128
     -3.02889      7.97259     10.38889         0.025583     -0.002978      0.018326
      1.60951      2.53337      1.66003         0.090563     -0.001029     -0.021006
     10.86494      0.12047      1.70670        -0.074208     -0.023328     -0.124026
      8.36071      6.73333      2.96253         0.076918     -0.089400     -0.103997
      3.79380      4.09864      6.02607        -0.025880      0.036750      0.015628
     11.66609      1.25927      2.30333         0.033699      0.031400      0.025111
     -2.25444      9.16381     11.04795        -0.001599      0.004141      0.002769
      0.21823      5.84672     10.66140         0.023623      0.001536      0.012861
     -1.93396      6.65742      6.70635         0.016561     -0.018968     -0.006384
      1.81635      6.97254      6.81630        -0.016705     -0.037514     -0.006593
      7.07127      1.94655      6.48689         0.019754     -0.007656      0.022486
      4.89946     10.79342     11.23629         0.003552     -0.034336      0.001785
      7.01369      9.66480      1.91431        -0.064682      0.017639      0.014199
     -4.83732     10.92716     11.53935        -0.003946      0.019156     -0.018218
      8.80762      2.89277      2.51681        -0.037621      0.044636      0.001531
      4.53846      5.30766      6.61593         0.005821     -0.007968      0.004525
      5.01254      2.44661      2.33046         0.041353     -0.051389      0.016781
      2.24198      9.23728     11.03112        -0.014156      0.009351      0.025677
      0.16281     10.84872      6.75847        -0.045527      0.007420     -0.012794
      9.26140      5.18019      6.66170        -0.013397      0.016728      0.017420
      0.10391      2.57989     11.06100        -0.019812      0.008041      0.007941
      2.16952      1.15354      2.04984         0.020889     -0.034248      0.034669
      6.96097      6.70700      2.33718         0.014015     -0.000109      0.004492
     11.50551      4.05995      2.04220        -0.022516      0.005641      0.013601
     -2.58351     11.73388     10.76479        -0.005025      0.013964      0.005550
     -1.92818      4.00570     11.33442         0.007453     -0.068592      0.034061
     -2.27466      4.16286      6.54695         0.021890     -0.003409      0.019004
      4.49880      7.93571      6.44410         0.040631     -0.049823     -0.010271
      4.84263      0.15132      7.05119         0.001364     -0.031069      0.012119
      4.57799      8.29761     11.01150        -0.023893     -0.016321     -0.007653
      4.71430      8.01022      2.45248        -0.005220      0.040145     -0.022519
     -2.17442     11.98681      2.39642         0.028183      0.013169      0.025396
     -4.50968      7.97220      6.65357         0.067374      0.024799      0.025568
      2.35572      4.24303     11.18032         0.006183      0.000157      0.010676
      2.47906      3.63503      2.24107         0.010471      0.008059     -0.023973
      9.26982      0.08923     11.23696        -0.024237     -0.004345     -0.006683
      8.95267      8.15714      2.55740        -0.005343      0.000490     -0.009189
      9.08856      0.26126      6.97529         0.021436      0.032905     -0.012054
      2.29316      4.31608      6.38236        -0.001909      0.003023      0.021244
     -4.50110      8.16063     10.74418        -0.029254      0.019535     -0.020567
      9.37162      0.28261      2.15458         0.072983     -0.005137     -0.028753
      0.20818      2.66634      2.22374        -0.099856      0.009087      0.025020
     -0.14711     10.73060     11.20608         0.020643      0.009981      0.011989
     -2.50757      6.69458     11.01440        -0.003637      0.013592      0.000515
     -0.03662      5.04412      6.99124        -0.006161     -0.009037     -0.009647
      2.41966      9.82521      6.74382         0.003285     -0.016138     -0.018849
      4.29559      2.83437      6.68144         0.035613     -0.045587      0.007156
      6.81399      9.19428     11.38909        -0.018131     -0.007413     -0.033148
      4.43763     10.80660      2.24752         0.001672     -0.014451      0.009024
      2.58366      1.33037     11.23295        -0.045415      0.106346     -0.050361
      9.24877      5.70609      2.30588        -0.048482      0.041741      0.052584
      6.79788      6.60433      6.76398        -0.022340      0.000350      0.003087
      6.96975      0.91181      2.63490        -0.028573      0.014360     -0.018274
     -2.07813      9.50602      6.56932         0.033582      0.037165     -0.006617
      2.68089      6.77651     10.83761        -0.001374     -0.008593      0.027782
      4.72723      5.35325      2.18874        -0.004099     -0.047222     -0.002842
     11.71303      1.57862     11.14608         0.045315      0.068658      0.001738
     -4.47608     10.40261      1.85608         0.024469      0.044039      0.000733
      9.65415      2.71339      6.50921        -0.004754     -0.017245      0.000330
     -1.20027      2.47184     13.17941         0.007921      0.004580     -0.048657
     -1.34592     10.42820      8.88933         0.006095     -0.013757      0.001437
     -1.80076      5.16396      8.76322         0.013807      0.019017     -0.011330
      3.23229      8.27920      8.91623        -0.030450     -0.007387      0.030145
      5.27770      1.19731      4.49431         0.009447     -0.026295     -0.052300
      5.12042      9.28172     13.23560        -0.001350      0.002585      0.043165
     -3.27239     12.05740     13.12908        -0.012078      0.031682     -0.021540
     10.22633      4.18457      4.55085         0.008730      0.000146     -0.002178
      5.46078      6.48570      4.47953         0.000887      0.004562      0.009081
     -2.79784      7.99901      8.90612         0.022288     -0.001591     -0.014742
      1.95230      5.23174      8.79478        -0.006969      0.003405     -0.008142
      3.89743      4.01253      4.53237         0.004024     -0.010201     -0.015224
     10.90444      0.11832      0.19804         0.022931      0.001235      0.107373
      8.61216      8.80879      0.17593        -0.025107      0.027313      0.027863
      8.79362      1.16069      4.55412         0.002709     -0.010223      0.037461
      1.51672     10.80360      8.86808         0.001048     -0.004599      0.019525
      1.60247      2.64710      0.14458        -0.005589     -0.042215     -0.015688
      8.37871      6.68279      4.44962        -0.005312      0.008448      0.014246
 -----------------------------------------------------------------------------------
    total drift:                                0.469497     -0.023373      0.152559


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.37775203 eV

  energy  without entropy=    -1006.37775203  energy(sigma->0) =    -1006.37775203
 
 d Force = 0.4315915E-03[-0.288E-02, 0.374E-02]  d Energy = 0.4008504E-03 0.307E-04
 d Force = 0.2552241E+01[ 0.253E+01, 0.258E+01]  d Ewald  = 0.3166613E+01-0.614E+00


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


    POTLOK:  cpu time      2.2575: real time      2.2639


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


 stress matrix after NEB project (eV)
      0.01859      0.19603      0.03643
      0.19615     -0.06541     -0.13014
      0.03682     -0.13134     -0.15231
  FORCES: max atom, RMS     0.157239    0.053594
  FORCE total and by dimension    0.559537    0.133428
  Stress total and by dimension    0.376288    0.196145
 Steepest descent step on ions:
 trial-energy change:   -0.000401  1 .order   -0.000458   -0.003785    0.002869
  (g-gl).g = 0.379E-02      g.g   = 0.379E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.374E-02   g(Stress)= 0.408E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.55611  (harmonic =   0.56881) maximal distance =0.00138459
 next E    = -1006.378394   (d E  =  -0.00104)


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


    WAVPRE:  cpu time      0.0184: real time      0.0186
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      43060.15 KBytes
  max/ min on nodes  :       1479.98        918.60

    ORTHCH:  cpu time      0.1535: real time      0.1539
    POTLOK:  cpu time      2.2701: real time      2.2755
    EDDIAG:  cpu time      0.5189: real time      0.5201
     LOOP+:  cpu time    252.5185: real time    253.2542


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




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


    TRIAL :  cpu time      2.9214: real time      2.9284
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9289: real time      2.9358

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) : 0.6112589E-03  (-0.3020620E-01)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764403 magnetization      -0.0278878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63931.62178718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24550769
  PAW double counting   =     84731.60220605   -92165.27391304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.01505373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37714078 eV

  energy without entropy =    -1006.37714078  energy(sigma->0) =    -1006.37714078


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




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


    TRIAL :  cpu time      2.9553: real time      2.9623
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9562: real time      2.9636

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.1476036E-02  (-0.1476036E-02)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764403 magnetization      -0.0278878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63931.62178718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24550769
  PAW double counting   =     84731.60220605   -92165.27391304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.01652977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37861681 eV

  energy without entropy =    -1006.37861681  energy(sigma->0) =    -1006.37861681


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




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


    TRIAL :  cpu time      3.1717: real time      3.1792
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1728: real time      3.1806

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.9445290E-04  (-0.9445281E-04)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764403 magnetization      -0.0278878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63931.62178718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24550769
  PAW double counting   =     84731.60220605   -92165.27391304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.01662422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37871127 eV

  energy without entropy =    -1006.37871127  energy(sigma->0) =    -1006.37871127


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




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


    TRIAL :  cpu time      3.0451: real time      3.0523
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0461: real time      3.0536

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.9324838E-05  (-0.9325722E-05)
 number of electron     771.0000133 magnetization      -0.9999999
 augmentation part      164.1764403 magnetization      -0.0278878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63931.62178718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24550769
  PAW double counting   =     84731.60220605   -92165.27391304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.01663354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37872059 eV

  energy without entropy =    -1006.37872059  energy(sigma->0) =    -1006.37872059


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




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


    TRIAL :  cpu time      3.2556: real time      3.2633
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      3.3965: real time      3.4049

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.1468637E-05  (-0.1467850E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1685942 magnetization      -0.0273805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63931.62178718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24550769
  PAW double counting   =     84731.60220605   -92165.27391304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.01663501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37872206 eV

  energy without entropy =    -1006.37872206  energy(sigma->0) =    -1006.37872206


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




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


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7985: real time      1.8028
    TRIAL :  cpu time      1.7188: real time      1.7231
    CORREC:  cpu time      3.0695: real time      3.0771
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1601: real time      7.1781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5398939E-03  (-0.4379909E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1670670 magnetization      -0.0273297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63936.27044981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49440953
  PAW double counting   =     84727.02012616   -92160.26841226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.03975523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37818217 eV

  energy without entropy =    -1006.37818217  energy(sigma->0) =    -1006.37818217


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




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


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.8378: real time      1.8421
    TRIAL :  cpu time      1.7931: real time      1.7976
    CORREC:  cpu time      3.2774: real time      3.2854
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.4850: real time      7.5036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4291965E-04  (-0.5624830E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1675448 magnetization      -0.0272496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63935.87721426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47706057
  PAW double counting   =     84726.80282600   -92159.90703358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.55976325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37822509 eV

  energy without entropy =    -1006.37822509  energy(sigma->0) =    -1006.37822509


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




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


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.8636: real time      1.8680
    TRIAL :  cpu time      1.7269: real time      1.7313
    CORREC:  cpu time      3.1728: real time      3.1806
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3582: real time      7.3766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6163570E-04  (-0.1022623E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1672887 magnetization      -0.0273350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63935.25944991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43804146
  PAW double counting   =     84727.85622203   -92161.07200271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.02699704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37828672 eV

  energy without entropy =    -1006.37828672  energy(sigma->0) =    -1006.37828672


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




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


    POTLOK:  cpu time      0.4171: real time      0.4180
    SETDIJ:  cpu time      1.8474: real time      1.8518
    TRIAL :  cpu time      1.7069: real time      1.7113
    CORREC:  cpu time      3.1575: real time      3.1652
    CHARGE:  cpu time      0.1602: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.2900: real time      7.3082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4648537E-05  (-0.2004325E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1653558 magnetization      -0.0274649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63935.25734717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43611147
  PAW double counting   =     84728.12230564   -92161.36867873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.99658202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37829137 eV

  energy without entropy =    -1006.37829137  energy(sigma->0) =    -1006.37829137


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




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


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8453: real time      1.8496
    TRIAL :  cpu time      1.7087: real time      1.7131
    CORREC:  cpu time      3.1636: real time      3.1713
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.2901: real time      7.3083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1512987E-04  (-0.1844162E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1658834 magnetization      -0.0272541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.95834839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41916423
  PAW double counting   =     84728.51224034   -92161.70585138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.33141074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37830650 eV

  energy without entropy =    -1006.37830650  energy(sigma->0) =    -1006.37830650


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




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


    POTLOK:  cpu time      0.4336: real time      0.4346
    SETDIJ:  cpu time      1.8337: real time      1.8380
    TRIAL :  cpu time      1.7063: real time      1.7107
    CORREC:  cpu time      3.1268: real time      3.1361
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.2465: real time      7.2661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1713746E-04  (-0.4168059E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1675120 magnetization      -0.0268982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.78020339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40826859
  PAW double counting   =     84728.74231472   -92161.98161667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.45298632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37832364 eV

  energy without entropy =    -1006.37832364  energy(sigma->0) =    -1006.37832364


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




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


    POTLOK:  cpu time      0.4371: real time      0.4381
    SETDIJ:  cpu time      1.8755: real time      1.8799
    TRIAL :  cpu time      1.7510: real time      1.7554
    CORREC:  cpu time      3.1476: real time      3.1553
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3497: real time      7.3680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1780919E-04  (-0.4659796E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1670046 magnetization      -0.0271407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.03550823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36407134
  PAW double counting   =     84729.71507214   -92163.11809788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.98977826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37834145 eV

  energy without entropy =    -1006.37834145  energy(sigma->0) =    -1006.37834145


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




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


    POTLOK:  cpu time      0.4102: real time      0.4112
    SETDIJ:  cpu time      1.8397: real time      1.8440
    TRIAL :  cpu time      1.7010: real time      1.7052
    CORREC:  cpu time      3.1475: real time      3.1553
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.2470: real time      7.2651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4171576E-04  (-0.9706860E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1665835 magnetization      -0.0273352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.04570541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36518520
  PAW double counting   =     84729.69532581   -92163.06811500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.01097321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838316 eV

  energy without entropy =    -1006.37838316  energy(sigma->0) =    -1006.37838316


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




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


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.8729: real time      1.8774
    TRIAL :  cpu time      1.6997: real time      1.7041
    CORREC:  cpu time      3.1783: real time      3.1861
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.3902: real time      7.4087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6630216E-05  (-0.1043417E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1664148 magnetization      -0.0273933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.06534810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36658298
  PAW double counting   =     84729.68209141   -92163.03053951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.01707601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838979 eV

  energy without entropy =    -1006.37838979  energy(sigma->0) =    -1006.37838979


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




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


    POTLOK:  cpu time      0.4948: real time      0.4960
    SETDIJ:  cpu time      1.8820: real time      1.8865
    TRIAL :  cpu time      1.7971: real time      1.8016
    CORREC:  cpu time      3.1962: real time      3.2041
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.5147: real time      7.5331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2996239E-06  (-0.5488741E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1663343 magnetization      -0.0274133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.07672598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36731271
  PAW double counting   =     84729.67356300   -92163.01117168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.01726698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838949 eV

  energy without entropy =    -1006.37838949  energy(sigma->0) =    -1006.37838949


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




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


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8386: real time      1.8429
    TRIAL :  cpu time      1.8161: real time      1.8207
    CORREC:  cpu time      3.1500: real time      3.1578
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.3907: real time      7.4091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2554734E-06  (-0.4947873E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1662875 magnetization      -0.0274267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.08508392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36784846
  PAW double counting   =     84729.66445311   -92162.99538890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.01611743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838924 eV

  energy without entropy =    -1006.37838924  energy(sigma->0) =    -1006.37838924


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




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


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      1.8704: real time      1.8748
    TRIAL :  cpu time      1.7134: real time      1.7177
    CORREC:  cpu time      3.1964: real time      3.2043
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3719: real time      7.3904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6276241E-07  (-0.4723804E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1662691 magnetization      -0.0274352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.09319004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36837098
  PAW double counting   =     84729.65515767   -92162.98094332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.01368391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838918 eV

  energy without entropy =    -1006.37838918  energy(sigma->0) =    -1006.37838918


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




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


    POTLOK:  cpu time      0.4856: real time      0.4868
    SETDIJ:  cpu time      1.8483: real time      1.8527
    TRIAL :  cpu time      1.7068: real time      1.7112
    CORREC:  cpu time      3.2392: real time      3.2471
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.4304: real time      7.4488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6309710E-07  (-0.4436603E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1662738 magnetization      -0.0274405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.10039019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36884155
  PAW double counting   =     84729.64613624   -92162.96815960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.01071667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838924 eV

  energy without entropy =    -1006.37838924  energy(sigma->0) =    -1006.37838924


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




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


    POTLOK:  cpu time      0.4800: real time      0.4812
    SETDIJ:  cpu time      1.8756: real time      1.8800
    TRIAL :  cpu time      1.7336: real time      1.7380
    CORREC:  cpu time      3.1519: real time      3.1596
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3867: real time      7.4050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285662E-06  (-0.4210619E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1662952 magnetization      -0.0274433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.10648936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36924373
  PAW double counting   =     84729.63813305   -92162.95767405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.00750217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838937 eV

  energy without entropy =    -1006.37838937  energy(sigma->0) =    -1006.37838937


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




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


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8432: real time      1.8476
    TRIAL :  cpu time      1.8476: real time      1.8523
    CORREC:  cpu time      3.1065: real time      3.1141
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3715: real time      7.3901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1324370E-06  (-0.4825326E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1663365 magnetization      -0.0274451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.11152765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36957973
  PAW double counting   =     84729.63122395   -92162.94924590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.00431907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838950 eV

  energy without entropy =    -1006.37838950  energy(sigma->0) =    -1006.37838950


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




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


    POTLOK:  cpu time      0.4082: real time      0.4092
    SETDIJ:  cpu time      1.8511: real time      1.8555
    TRIAL :  cpu time      1.7110: real time      1.7153
    CORREC:  cpu time      3.1294: real time      3.1371
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.2488: real time      7.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3259629E-06  (-0.7275618E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1664275 magnetization      -0.0274462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.11637588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36990702
  PAW double counting   =     84729.62432549   -92162.94144876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.00069712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37838983 eV

  energy without entropy =    -1006.37838983  energy(sigma->0) =    -1006.37838983


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




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


    POTLOK:  cpu time      0.4791: real time      0.4802
    SETDIJ:  cpu time      1.8389: real time      1.8433
    TRIAL :  cpu time      1.8418: real time      1.8464
    CORREC:  cpu time      3.1655: real time      3.1733
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.4824: real time      7.5010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9024370E-06  (-0.9568316E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1666092 magnetization      -0.0274464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.12180804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37028362
  PAW double counting   =     84729.61598912   -92162.93313021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.99562466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37839073 eV

  energy without entropy =    -1006.37839073  energy(sigma->0) =    -1006.37839073


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




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


    POTLOK:  cpu time      0.4894: real time      0.4905
    SETDIJ:  cpu time      1.8639: real time      1.8683
    TRIAL :  cpu time      1.7738: real time      1.7784
    CORREC:  cpu time      3.2754: real time      3.2834
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.5704: real time      7.5893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330831E-05  (-0.1152887E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1668937 magnetization      -0.0274473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.12497730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37052220
  PAW double counting   =     84729.61053377   -92162.93058747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.98978270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37839206 eV

  energy without entropy =    -1006.37839206  energy(sigma->0) =    -1006.37839206


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




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


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8432: real time      1.8476
    TRIAL :  cpu time      1.7833: real time      1.7878
    CORREC:  cpu time      3.1646: real time      3.1723
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.3725: real time      7.3910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334134E-05  (-0.6267998E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1682977 magnetization      -0.0274533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.12146984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37034553
  PAW double counting   =     84729.61344926   -92162.94029506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.98632271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37839339 eV

  energy without entropy =    -1006.37839339  energy(sigma->0) =    -1006.37839339


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




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


    POTLOK:  cpu time      0.4928: real time      0.4940
    SETDIJ:  cpu time      1.8745: real time      1.8789
    TRIAL :  cpu time      1.7110: real time      1.7153
    CORREC:  cpu time      3.1190: real time      3.1266
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.3654: real time      7.3837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6020215E-05  (-0.3986623E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1702710 magnetization      -0.0274638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.10010703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36918885
  PAW double counting   =     84729.63557002   -92162.99685907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.97209162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37839941 eV

  energy without entropy =    -1006.37839941  energy(sigma->0) =    -1006.37839941


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




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


    POTLOK:  cpu time      0.4806: real time      0.4817
    SETDIJ:  cpu time      1.8526: real time      1.8570
    TRIAL :  cpu time      1.8632: real time      1.8679
    CORREC:  cpu time      3.1364: real time      3.1441
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.4767: real time      7.4954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6372822E-05  (-0.1336166E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1709696 magnetization      -0.0274685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.06575240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36726341
  PAW double counting   =     84729.67502567   -92163.08555351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.95528840
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37840579 eV

  energy without entropy =    -1006.37840579  energy(sigma->0) =    -1006.37840579


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




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


    POTLOK:  cpu time      0.4830: real time      0.4842
    SETDIJ:  cpu time      1.8707: real time      1.8751
    TRIAL :  cpu time      1.8119: real time      1.8165
    CORREC:  cpu time      3.1057: real time      3.1134
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.4140: real time      7.4322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2724744E-05  (-0.6715798E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1712230 magnetization      -0.0274711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.04946801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36630914
  PAW double counting   =     84729.69589836   -92163.12445898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.95258846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37840851 eV

  energy without entropy =    -1006.37840851  energy(sigma->0) =    -1006.37840851


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




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


    POTLOK:  cpu time      0.4252: real time      0.4262
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.9036: real time      1.9637
    CORREC:  cpu time      3.1437: real time      3.1514
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4687: real time      7.5427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091044E-05  (-0.3893915E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1713667 magnetization      -0.0274746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.03857376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36563757
  PAW double counting   =     84729.71136565   -92163.14709327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.95564523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37840960 eV

  energy without entropy =    -1006.37840960  energy(sigma->0) =    -1006.37840960


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




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


    POTLOK:  cpu time      0.4396: real time      0.4407
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.6968: real time      1.7011
    CORREC:  cpu time      3.1383: real time      3.1460
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2819: real time      7.3000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6260816E-06  (-0.9886802E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1713452 magnetization      -0.0274757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.02024717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36446778
  PAW double counting   =     84729.73873117   -92163.17990165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.96735980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37841023 eV

  energy without entropy =    -1006.37841023  energy(sigma->0) =    -1006.37841023


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




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8596: real time      1.8640
    TRIAL :  cpu time      1.8604: real time      1.8651
    CORREC:  cpu time      3.1873: real time      3.1951
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5038: real time      7.5224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042034E-05  (-0.2610050E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711827 magnetization      -0.0274786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63934.01066977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36383919
  PAW double counting   =     84729.75334511   -92163.19502682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.97579841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37841127 eV

  energy without entropy =    -1006.37841127  energy(sigma->0) =    -1006.37841127


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




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


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.9005: real time      1.9049
    TRIAL :  cpu time      1.7825: real time      1.7870
    CORREC:  cpu time      3.2713: real time      3.2795
    CHARGE:  cpu time      0.1621: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.5664: real time      7.5853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9806827E-06  (-0.3537048E-05)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711824 magnetization      -0.0274774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63933.94217078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35929981
  PAW double counting   =     84729.86049289   -92163.30602168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.03590996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37841029 eV

  energy without entropy =    -1006.37841029  energy(sigma->0) =    -1006.37841029


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




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


    POTLOK:  cpu time      0.4455: real time      0.4466
    SETDIJ:  cpu time      1.8524: real time      1.8568
    TRIAL :  cpu time      1.7707: real time      1.7752
    CORREC:  cpu time      3.1738: real time      3.1816
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3827: real time      7.4011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437061E-05  (-0.2950008E-06)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711814 magnetization      -0.0274764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63933.94319691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35935026
  PAW double counting   =     84729.85935891   -92163.30484273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.03498270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37841373 eV

  energy without entropy =    -1006.37841373  energy(sigma->0) =    -1006.37841373


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




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


    POTLOK:  cpu time      0.4468: real time      0.4478
    SETDIJ:  cpu time      1.8650: real time      1.8694
    TRIAL :  cpu time      1.7776: real time      1.7821
    CORREC:  cpu time      3.1279: real time      3.1356
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.3624: real time      7.3807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2036395E-06  (-0.5069188E-07)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711807 magnetization      -0.0274759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63933.94421554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35940158
  PAW double counting   =     84729.85770565   -92163.30309227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.03411278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37841393 eV

  energy without entropy =    -1006.37841393  energy(sigma->0) =    -1006.37841393


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




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


    POTLOK:  cpu time      0.4418: real time      0.4428
    SETDIJ:  cpu time      1.8663: real time      1.8707
    TRIAL :  cpu time      1.8700: real time      1.8747
    CORREC:  cpu time      3.1360: real time      3.1437
    EDDIAG:  cpu time      0.4974: real time      0.4986
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.9725: real time      7.9920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3071909E-07  (-0.3505614E-07)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711802 magnetization      -0.0274755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.78664800
  Ewald energy   TEWEN  =     -5838.37759016
  -Hartree energ DENC   =    -63933.94483831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35943228
  PAW double counting   =     84729.85664664   -92163.30197214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.03358180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37841390 eV

  energy without entropy =    -1006.37841390  energy(sigma->0) =    -1006.37841390


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


  average scaling for gradient   0.5315


 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 -86.5454       2 -52.8043       3 -52.0596       4 -52.4928       5 -53.3498
       6 -52.1491       7 -52.2800       8 -53.2139       9 -53.4602      10-104.5732
      11-105.3439      12-105.1116      13-105.1368      14-104.6991      15-105.0763
      16-104.4610      17-105.2152      18-105.5400      19-105.7965      20-104.5918
      21-106.0530      22-105.0561      23-104.4833      24 -85.6498      25 -85.5417
      26 -85.1261      27 -85.1211      28 -85.3696      29 -85.4094      30 -85.6464
      31 -84.2741      32 -85.0908      33 -84.9202      34 -84.3778      35 -84.8618
      36 -85.4121      37 -85.0928      38-124.8657      39-125.7581      40-124.0703
      41-125.3080      42-124.2514      43-124.2745      44-125.1982      45-125.5558
      46-125.4275      47-125.0052      48-125.5649      49-125.2425      50-125.1974
      51-125.5782      52-125.3295      53-124.5883      54-124.8434      55-125.8614
      56-122.6113      57-125.7807      58-124.6136      59-126.7794      60-123.5999
      61-123.6442      62-126.5721      63-123.8445      64-125.1748      65-122.3549
      66-123.8062      67-124.5650      68-122.4677      69-126.6541      70-125.8331
      71-125.8033      72-125.2185      73-125.7826      74-124.5455      75-123.8728
      76-125.0074      77-126.2444      78-125.0641      79-125.0682      80-125.5202
      81-125.0374      82-125.0919      83-125.3107      84-123.5023      85-125.9945
      86-123.5481      87-125.8253      88-123.8359      89-124.5084      90-125.5857
      91-126.2549      92-124.5766      93-124.8007      94-125.5076      95-125.3276
      96-125.1498      97-125.4527      98-125.3361      99-125.5055     100-124.5687
     101-124.9673     102-124.9951     103-125.1656     104-124.9714     105-125.6203
     106-125.3999     107-125.0714     108-124.7374     109-125.2696
 
 
 
 E-fermi :   1.2204     XC(G=0):  -6.8440     alpha+bet : -6.3266

 Fermi energy:         1.2204200465

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4106      1.00000
      2    -139.2964      1.00000
      3    -139.1581      1.00000
      4    -138.7392      1.00000
      5    -138.4332      1.00000
      6    -138.2161      1.00000
      7    -138.0819      1.00000
      8    -137.9940      1.00000
      9    -113.8497      1.00000
     10    -106.8769      1.00000
     11    -106.6221      1.00000
     12    -106.3645      1.00000
     13    -106.1666      1.00000
     14    -106.0382      1.00000
     15    -105.9606      1.00000
     16    -105.9363      1.00000
     17    -105.9006      1.00000
     18    -105.8794      1.00000
     19    -105.5212      1.00000
     20    -105.4135      1.00000
     21    -105.3965      1.00000
     22    -105.3078      1.00000
     23    -105.2844      1.00000
     24     -93.6498      1.00000
     25     -93.6322      1.00000
     26     -93.6057      1.00000
     27     -93.5438      1.00000
     28     -93.5273      1.00000
     29     -93.4708      1.00000
     30     -93.4140      1.00000
     31     -93.3781      1.00000
     32     -93.3340      1.00000
     33     -92.9905      1.00000
     34     -92.9652      1.00000
     35     -92.9070      1.00000
     36     -92.6928      1.00000
     37     -92.6527      1.00000
     38     -92.6004      1.00000
     39     -92.4895      1.00000
     40     -92.4217      1.00000
     41     -92.3783      1.00000
     42     -92.3511      1.00000
     43     -92.3045      1.00000
     44     -92.2649      1.00000
     45     -92.2352      1.00000
     46     -92.2078      1.00000
     47     -92.1545      1.00000
     48     -69.7840      1.00000
     49     -69.7720      1.00000
     50     -69.6817      1.00000
     51     -66.6196      1.00000
     52     -66.6065      1.00000
     53     -66.5923      1.00000
     54     -66.3666      1.00000
     55     -66.3470      1.00000
     56     -66.3378      1.00000
     57     -66.1243      1.00000
     58     -66.0986      1.00000
     59     -66.0563      1.00000
     60     -65.9269      1.00000
     61     -65.8920      1.00000
     62     -65.8687      1.00000
     63     -65.7971      1.00000
     64     -65.7761      1.00000
     65     -65.7293      1.00000
     66     -65.7240      1.00000
     67     -65.7063      1.00000
     68     -65.6914      1.00000
     69     -65.6685      1.00000
     70     -65.6546      1.00000
     71     -65.6530      1.00000
     72     -65.6461      1.00000
     73     -65.6362      1.00000
     74     -65.6322      1.00000
     75     -65.6148      1.00000
     76     -65.5732      1.00000
     77     -65.5705      1.00000
     78     -65.2901      1.00000
     79     -65.2646      1.00000
     80     -65.1949      1.00000
     81     -65.1930      1.00000
     82     -65.1568      1.00000
     83     -65.1480      1.00000
     84     -65.1434      1.00000
     85     -65.0917      1.00000
     86     -65.0823      1.00000
     87     -65.0720      1.00000
     88     -65.0691      1.00000
     89     -65.0489      1.00000
     90     -65.0151      1.00000
     91     -64.9640      1.00000
     92     -64.9503      1.00000
     93     -25.4726      1.00000
     94     -25.3742      1.00000
     95     -25.2247      1.00000
     96     -24.5717      1.00000
     97     -24.5457      1.00000
     98     -24.5316      1.00000
     99     -24.4710      1.00000
    100     -24.3788      1.00000
    101     -24.2902      1.00000
    102     -24.2516      1.00000
    103     -24.1786      1.00000
    104     -24.0814      1.00000
    105     -23.7302      1.00000
    106     -23.5999      1.00000
    107     -23.2505      1.00000
    108     -22.8976      1.00000
    109     -22.8701      1.00000
    110     -22.7884      1.00000
    111     -22.7362      1.00000
    112     -22.6567      1.00000
    113     -22.6245      1.00000
    114     -22.4720      1.00000
    115     -22.4309      1.00000
    116     -22.3983      1.00000
    117     -22.3735      1.00000
    118     -22.3070      1.00000
    119     -22.2628      1.00000
    120     -22.2440      1.00000
    121     -22.1618      1.00000
    122     -22.1537      1.00000
    123     -22.1382      1.00000
    124     -22.1097      1.00000
    125     -22.0904      1.00000
    126     -22.0408      1.00000
    127     -21.9749      1.00000
    128     -21.9397      1.00000
    129     -21.9276      1.00000
    130     -21.9079      1.00000
    131     -21.8940      1.00000
    132     -21.8799      1.00000
    133     -21.8496      1.00000
    134     -21.7937      1.00000
    135     -21.7606      1.00000
    136     -21.7566      1.00000
    137     -21.6933      1.00000
    138     -21.6795      1.00000
    139     -21.6385      1.00000
    140     -21.6267      1.00000
    141     -21.5464      1.00000
    142     -21.5122      1.00000
    143     -21.4357      1.00000
    144     -21.3195      1.00000
    145     -21.2765      1.00000
    146     -21.2331      1.00000
    147     -21.1948      1.00000
    148     -21.1759      1.00000
    149     -21.1248      1.00000
    150     -21.0700      1.00000
    151     -20.7201      1.00000
    152     -20.6737      1.00000
    153     -20.5476      1.00000
    154     -20.4985      1.00000
    155     -20.4315      1.00000
    156     -20.2202      1.00000
    157     -20.1678      1.00000
    158     -20.1334      1.00000
    159     -20.0795      1.00000
    160     -19.8760      1.00000
    161     -19.8057      1.00000
    162     -18.6896      1.00000
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    164     -18.4182      1.00000
    165     -13.8648      1.00000
    166     -13.4987      1.00000
    167     -13.3944      1.00000
    168     -12.7354      1.00000
    169     -12.5316      1.00000
    170     -12.3807      1.00000
    171     -12.2454      1.00000
    172     -11.7066      1.00000
    173     -11.6046      1.00000
    174     -11.5541      1.00000
    175     -11.4993      1.00000
    176     -11.2930      1.00000
    177     -11.1316      1.00000
    178     -10.9146      1.00000
    179     -10.7587      1.00000
    180     -10.5805      1.00000
    181     -10.4647      1.00000
    182     -10.4172      1.00000
    183     -10.1610      1.00000
    184     -10.1284      1.00000
    185     -10.0566      1.00000
    186     -10.0065      1.00000
    187      -9.9268      1.00000
    188      -9.8548      1.00000
    189      -9.7987      1.00000
    190      -9.7241      1.00000
    191      -9.6599      1.00000
    192      -9.6068      1.00000
    193      -9.5823      1.00000
    194      -9.4746      1.00000
    195      -9.4112      1.00000
    196      -9.3858      1.00000
    197      -9.3137      1.00000
    198      -9.1947      1.00000
    199      -9.1568      1.00000
    200      -9.1293      1.00000
    201      -9.0642      1.00000
    202      -9.0167      1.00000
    203      -8.9957      1.00000
    204      -8.9412      1.00000
    205      -8.8705      1.00000
    206      -8.7735      1.00000
    207      -8.7342      1.00000
    208      -8.6777      1.00000
    209      -8.6448      1.00000
    210      -8.6011      1.00000
    211      -8.5536      1.00000
    212      -8.5364      1.00000
    213      -8.4826      1.00000
    214      -8.4335      1.00000
    215      -8.3830      1.00000
    216      -8.3371      1.00000
    217      -8.2022      1.00000
    218      -8.1615      1.00000
    219      -7.9226      1.00000
    220      -7.8524      1.00000
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    227      -7.2382      1.00000
    228      -7.1784      1.00000
    229      -6.9974      1.00000
    230      -6.9102      1.00000
    231      -6.8597      1.00000
    232      -6.8411      1.00000
    233      -6.8056      1.00000
    234      -6.7966      1.00000
    235      -6.6982      1.00000
    236      -6.6683      1.00000
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    239      -6.5453      1.00000
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    250      -6.2571      1.00000
    251      -6.2406      1.00000
    252      -6.2165      1.00000
    253      -6.1681      1.00000
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    255      -6.1218      1.00000
    256      -6.0908      1.00000
    257      -6.0705      1.00000
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    259      -5.9978      1.00000
    260      -5.9668      1.00000
    261      -5.9328      1.00000
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    263      -5.8221      1.00000
    264      -5.7637      1.00000
    265      -5.7338      1.00000
    266      -5.7033      1.00000
    267      -5.6465      1.00000
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    269      -5.6122      1.00000
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    271      -5.5305      1.00000
    272      -5.4663      1.00000
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    275      -5.3713      1.00000
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    278      -5.2186      1.00000
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    280      -5.1926      1.00000
    281      -5.1483      1.00000
    282      -5.1246      1.00000
    283      -5.1199      1.00000
    284      -5.0928      1.00000
    285      -5.0513      1.00000
    286      -5.0141      1.00000
    287      -4.9928      1.00000
    288      -4.9794      1.00000
    289      -4.9240      1.00000
    290      -4.9088      1.00000
    291      -4.8823      1.00000
    292      -4.8644      1.00000
    293      -4.8392      1.00000
    294      -4.7977      1.00000
    295      -4.7802      1.00000
    296      -4.7628      1.00000
    297      -4.7205      1.00000
    298      -4.7113      1.00000
    299      -4.6524      1.00000
    300      -4.6447      1.00000
    301      -4.6090      1.00000
    302      -4.5873      1.00000
    303      -4.5434      1.00000
    304      -4.5296      1.00000
    305      -4.4967      1.00000
    306      -4.4905      1.00000
    307      -4.4596      1.00000
    308      -4.4524      1.00000
    309      -4.4208      1.00000
    310      -4.3841      1.00000
    311      -4.3732      1.00000
    312      -4.3654      1.00000
    313      -4.3456      1.00000
    314      -4.3230      1.00000
    315      -4.2944      1.00000
    316      -4.2743      1.00000
    317      -4.2180      1.00000
    318      -4.1962      1.00000
    319      -4.1297      1.00000
    320      -4.1098      1.00000
    321      -4.0940      1.00000
    322      -4.0748      1.00000
    323      -4.0540      1.00000
    324      -4.0464      1.00000
    325      -4.0105      1.00000
    326      -4.0060      1.00000
    327      -3.9798      1.00000
    328      -3.9568      1.00000
    329      -3.9118      1.00000
    330      -3.9020      1.00000
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    520       9.9061      0.00000
 Fermi energy:         1.2204200465

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4104      1.00000
      2    -139.2962      1.00000
      3    -139.1581      1.00000
      4    -138.7391      1.00000
      5    -138.4333      1.00000
      6    -138.2159      1.00000
      7    -138.0820      1.00000
      8    -137.9938      1.00000
      9    -113.8887      1.00000
     10    -106.8769      1.00000
     11    -106.6221      1.00000
     12    -106.3645      1.00000
     13    -106.1666      1.00000
     14    -106.0384      1.00000
     15    -105.9606      1.00000
     16    -105.9363      1.00000
     17    -105.9005      1.00000
     18    -105.8794      1.00000
     19    -105.5212      1.00000
     20    -105.4135      1.00000
     21    -105.3965      1.00000
     22    -105.3077      1.00000
     23    -105.2844      1.00000
     24     -93.6495      1.00000
     25     -93.6317      1.00000
     26     -93.6054      1.00000
     27     -93.5437      1.00000
     28     -93.5272      1.00000
     29     -93.4707      1.00000
     30     -93.4140      1.00000
     31     -93.3782      1.00000
     32     -93.3340      1.00000
     33     -92.9905      1.00000
     34     -92.9653      1.00000
     35     -92.9070      1.00000
     36     -92.6928      1.00000
     37     -92.6527      1.00000
     38     -92.6004      1.00000
     39     -92.4892      1.00000
     40     -92.4213      1.00000
     41     -92.3779      1.00000
     42     -92.3511      1.00000
     43     -92.3045      1.00000
     44     -92.2649      1.00000
     45     -92.2352      1.00000
     46     -92.2077      1.00000
     47     -92.1546      1.00000
     48     -69.8625      1.00000
     49     -69.8102      1.00000
     50     -69.7260      1.00000
     51     -66.6196      1.00000
     52     -66.6065      1.00000
     53     -66.5923      1.00000
     54     -66.3666      1.00000
     55     -66.3470      1.00000
     56     -66.3378      1.00000
     57     -66.1243      1.00000
     58     -66.0987      1.00000
     59     -66.0564      1.00000
     60     -65.9269      1.00000
     61     -65.8920      1.00000
     62     -65.8687      1.00000
     63     -65.7971      1.00000
     64     -65.7770      1.00000
     65     -65.7294      1.00000
     66     -65.7240      1.00000
     67     -65.7063      1.00000
     68     -65.6914      1.00000
     69     -65.6683      1.00000
     70     -65.6547      1.00000
     71     -65.6529      1.00000
     72     -65.6460      1.00000
     73     -65.6362      1.00000
     74     -65.6322      1.00000
     75     -65.6148      1.00000
     76     -65.5732      1.00000
     77     -65.5701      1.00000
     78     -65.2901      1.00000
     79     -65.2646      1.00000
     80     -65.1949      1.00000
     81     -65.1930      1.00000
     82     -65.1568      1.00000
     83     -65.1480      1.00000
     84     -65.1434      1.00000
     85     -65.0917      1.00000
     86     -65.0823      1.00000
     87     -65.0719      1.00000
     88     -65.0691      1.00000
     89     -65.0489      1.00000
     90     -65.0151      1.00000
     91     -64.9640      1.00000
     92     -64.9503      1.00000
     93     -25.4737      1.00000
     94     -25.3770      1.00000
     95     -25.2248      1.00000
     96     -24.5749      1.00000
     97     -24.5467      1.00000
     98     -24.5330      1.00000
     99     -24.4779      1.00000
    100     -24.3805      1.00000
    101     -24.2904      1.00000
    102     -24.2543      1.00000
    103     -24.1835      1.00000
    104     -24.0818      1.00000
    105     -23.7304      1.00000
    106     -23.5999      1.00000
    107     -23.2521      1.00000
    108     -22.9022      1.00000
    109     -22.8756      1.00000
    110     -22.7901      1.00000
    111     -22.7446      1.00000
    112     -22.6574      1.00000
    113     -22.6279      1.00000
    114     -22.4796      1.00000
    115     -22.4326      1.00000
    116     -22.4012      1.00000
    117     -22.3755      1.00000
    118     -22.3080      1.00000
    119     -22.2681      1.00000
    120     -22.2471      1.00000
    121     -22.1686      1.00000
    122     -22.1566      1.00000
    123     -22.1435      1.00000
    124     -22.1103      1.00000
    125     -22.0919      1.00000
    126     -22.0411      1.00000
    127     -21.9754      1.00000
    128     -21.9427      1.00000
    129     -21.9377      1.00000
    130     -21.9154      1.00000
    131     -21.8977      1.00000
    132     -21.8809      1.00000
    133     -21.8655      1.00000
    134     -21.7950      1.00000
    135     -21.7640      1.00000
    136     -21.7580      1.00000
    137     -21.6989      1.00000
    138     -21.6929      1.00000
    139     -21.6386      1.00000
    140     -21.6274      1.00000
    141     -21.5467      1.00000
    142     -21.5123      1.00000
    143     -21.4525      1.00000
    144     -21.3202      1.00000
    145     -21.2972      1.00000
    146     -21.2768      1.00000
    147     -21.2333      1.00000
    148     -21.1765      1.00000
    149     -21.1249      1.00000
    150     -21.0702      1.00000
    151     -20.7212      1.00000
    152     -20.6910      1.00000
    153     -20.5593      1.00000
    154     -20.5010      1.00000
    155     -20.4319      1.00000
    156     -20.2208      1.00000
    157     -20.1734      1.00000
    158     -20.1335      1.00000
    159     -20.1018      1.00000
    160     -19.8763      1.00000
    161     -19.8075      1.00000
    162     -18.6932      1.00000
    163     -18.5502      1.00000
    164     -18.4187      1.00000
    165     -13.8660      1.00000
    166     -13.4999      1.00000
    167     -13.3960      1.00000
    168     -12.7391      1.00000
    169     -12.5343      1.00000
    170     -12.3809      1.00000
    171     -12.2473      1.00000
    172     -11.7076      1.00000
    173     -11.6063      1.00000
    174     -11.5565      1.00000
    175     -11.5021      1.00000
    176     -11.2944      1.00000
    177     -11.1324      1.00000
    178     -10.9161      1.00000
    179     -10.7591      1.00000
    180     -10.5826      1.00000
    181     -10.4668      1.00000
    182     -10.4193      1.00000
    183     -10.1622      1.00000
    184     -10.1337      1.00000
    185     -10.0603      1.00000
    186     -10.0085      1.00000
    187      -9.9284      1.00000
    188      -9.8563      1.00000
    189      -9.8005      1.00000
    190      -9.7279      1.00000
    191      -9.6614      1.00000
    192      -9.6112      1.00000
    193      -9.5838      1.00000
    194      -9.4753      1.00000
    195      -9.4137      1.00000
    196      -9.3885      1.00000
    197      -9.3159      1.00000
    198      -9.1973      1.00000
    199      -9.1577      1.00000
    200      -9.1312      1.00000
    201      -9.0657      1.00000
    202      -9.0192      1.00000
    203      -8.9967      1.00000
    204      -8.9433      1.00000
    205      -8.8760      1.00000
    206      -8.7772      1.00000
    207      -8.7389      1.00000
    208      -8.6816      1.00000
    209      -8.6466      1.00000
    210      -8.6030      1.00000
    211      -8.5544      1.00000
    212      -8.5382      1.00000
    213      -8.4831      1.00000
    214      -8.4344      1.00000
    215      -8.3833      1.00000
    216      -8.3416      1.00000
    217      -8.2101      1.00000
    218      -8.1624      1.00000
    219      -7.9246      1.00000
    220      -7.8739      1.00000
    221      -7.7190      1.00000
    222      -7.6812      1.00000
    223      -7.6548      1.00000
    224      -7.5124      1.00000
    225      -7.3878      1.00000
    226      -7.3416      1.00000
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    229      -6.9979      1.00000
    230      -6.9128      1.00000
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    235      -6.7096      1.00000
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    238      -6.5567      1.00000
    239      -6.5492      1.00000
    240      -6.5287      1.00000
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    250      -6.2622      1.00000
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    255      -6.1251      1.00000
    256      -6.1034      1.00000
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    260      -5.9709      1.00000
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    262      -5.8906      1.00000
    263      -5.8377      1.00000
    264      -5.7700      1.00000
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    400       5.8724      0.00000
    401       5.9377      0.00000
    402       5.9890      0.00000
    403       6.0032      0.00000
    404       6.0153      0.00000
    405       6.0377      0.00000
    406       6.0896      0.00000
    407       6.2008      0.00000
    408       6.2265      0.00000
    409       6.3265      0.00000
    410       6.4017      0.00000
    411       6.5048      0.00000
    412       6.6135      0.00000
    413       6.6514      0.00000
    414       6.7118      0.00000
    415       6.7446      0.00000
    416       6.8015      0.00000
    417       6.8264      0.00000
    418       6.8332      0.00000
    419       6.8864      0.00000
    420       6.8935      0.00000
    421       6.9463      0.00000
    422       6.9813      0.00000
    423       7.0095      0.00000
    424       7.0330      0.00000
    425       7.0698      0.00000
    426       7.1106      0.00000
    427       7.1165      0.00000
    428       7.1544      0.00000
    429       7.1838      0.00000
    430       7.1970      0.00000
    431       7.2461      0.00000
    432       7.2771      0.00000
    433       7.2824      0.00000
    434       7.3385      0.00000
    435       7.3471      0.00000
    436       7.3694      0.00000
    437       7.3899      0.00000
    438       7.4215      0.00000
    439       7.4390      0.00000
    440       7.4722      0.00000
    441       7.5006      0.00000
    442       7.5490      0.00000
    443       7.5591      0.00000
    444       7.6170      0.00000
    445       7.6312      0.00000
    446       7.6619      0.00000
    447       7.6812      0.00000
    448       7.7134      0.00000
    449       7.7338      0.00000
    450       7.7581      0.00000
    451       7.7905      0.00000
    452       7.8250      0.00000
    453       7.8369      0.00000
    454       7.8859      0.00000
    455       7.9040      0.00000
    456       7.9366      0.00000
    457       7.9461      0.00000
    458       7.9669      0.00000
    459       8.0101      0.00000
    460       8.0129      0.00000
    461       8.0657      0.00000
    462       8.0899      0.00000
    463       8.1095      0.00000
    464       8.1347      0.00000
    465       8.1743      0.00000
    466       8.1996      0.00000
    467       8.2083      0.00000
    468       8.2209      0.00000
    469       8.2667      0.00000
    470       8.3193      0.00000
    471       8.3294      0.00000
    472       8.3734      0.00000
    473       8.3915      0.00000
    474       8.3983      0.00000
    475       8.4512      0.00000
    476       8.4670      0.00000
    477       8.5060      0.00000
    478       8.5108      0.00000
    479       8.5523      0.00000
    480       8.5612      0.00000
    481       8.6370      0.00000
    482       8.6859      0.00000
    483       8.7100      0.00000
    484       8.7380      0.00000
    485       8.7502      0.00000
    486       8.7865      0.00000
    487       8.7956      0.00000
    488       8.8293      0.00000
    489       8.9100      0.00000
    490       8.9285      0.00000
    491       8.9636      0.00000
    492       8.9861      0.00000
    493       9.0354      0.00000
    494       9.0594      0.00000
    495       9.1033      0.00000
    496       9.1344      0.00000
    497       9.1550      0.00000
    498       9.1712      0.00000
    499       9.1928      0.00000
    500       9.2179      0.00000
    501       9.2735      0.00000
    502       9.2976      0.00000
    503       9.3375      0.00000
    504       9.3518      0.00000
    505       9.3736      0.00000
    506       9.4089      0.00000
    507       9.4416      0.00000
    508       9.4587      0.00000
    509       9.4783      0.00000
    510       9.5310      0.00000
    511       9.5785      0.00000
    512       9.6056      0.00000
    513       9.6388      0.00000
    514       9.6707      0.00000
    515       9.7081      0.00000
    516       9.7882      0.00000
    517       9.8091      0.00000
    518       9.8250      0.00000
    519       9.8582      0.00000
    520       9.9011      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
-79.919  16.019 -16.307  -0.011   0.024   0.013  -0.011   0.019
 16.019   3.750  -6.496   0.002  -0.006  -0.002   0.003  -0.005
-16.307  -6.496  15.865  -0.019  -0.020   0.029  -0.010  -0.011
 -0.011   0.002  -0.019 -73.184   0.009  -0.006 -63.815   0.012
  0.024  -0.006  -0.020   0.009 -73.117   0.005   0.012 -63.756
  0.013  -0.002   0.029  -0.006   0.005 -73.165  -0.011  -0.002
 -0.011   0.003  -0.010 -63.815   0.012  -0.011 -55.695   0.013
  0.019  -0.005  -0.011   0.012 -63.756  -0.002   0.013 -55.643
  0.013  -0.003   0.016  -0.011  -0.002 -63.791  -0.014  -0.006
 -0.015  -0.001   0.027   8.615  -0.037   0.053   5.054  -0.042
  0.014   0.001   0.028  -0.037   8.622   0.060  -0.042   5.056
  0.019   0.003  -0.041   0.053   0.060   8.553   0.060   0.067
 -0.010  -0.029   0.034  -0.003   0.008  -0.016  -0.005   0.007
  0.012   0.020  -0.026   0.034  -0.004   0.008   0.031  -0.002
  0.035  -0.010   0.008   0.000   0.047   0.000  -0.000   0.044
  0.001  -0.032   0.036   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.017  -0.021  -0.012  -0.005   0.002  -0.013  -0.005
 -0.038   0.014   0.068  -0.002  -0.005   0.007  -0.002  -0.003
  0.022  -0.010  -0.043  -0.025   0.006  -0.005  -0.022   0.006
 -0.042   0.007   0.025  -0.001  -0.031   0.000  -0.001  -0.026
 -0.049   0.016   0.071  -0.005  -0.004  -0.020  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.081   0.039  -0.016   0.026   0.004  -0.014   0.026   0.003
 -0.054  -0.027   0.011  -0.005  -0.020   0.004  -0.007  -0.019
  0.040   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.010
  0.092   0.041  -0.017   0.004   0.029  -0.009   0.003   0.029
 -0.046  -0.024   0.010   0.019  -0.002   0.025   0.021  -0.001
 -0.007  -0.002   0.013   0.016   0.007  -0.026   0.012   0.005
  0.003   0.001   0.000  -0.020  -0.022   0.022  -0.014  -0.016
  0.001  -0.000  -0.003   0.004   0.014   0.002   0.005   0.011
  0.004   0.001  -0.007  -0.012  -0.004   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.003  -0.006   0.013  -0.019  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.031  -0.018   0.046  -0.034  -0.018
 -0.006   0.001  -0.005   0.031   0.041  -0.047   0.037   0.045
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.007  -0.002  -0.006   0.022  -0.003  -0.030   0.025   0.000
  0.002   0.003   0.002   0.001   0.020  -0.015  -0.001   0.027
  0.005   0.000   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.958  16.040 -16.294  -0.004   0.032   0.001  -0.003   0.029
 16.040   3.726  -6.572  -0.002  -0.010   0.005  -0.003  -0.011
-16.294  -6.572  15.436   0.002   0.012  -0.005   0.001   0.001
 -0.004  -0.002   0.002 -73.241   0.035  -0.031 -63.857   0.030
  0.032  -0.010   0.012   0.035 -73.149  -0.010   0.030 -63.777
  0.001   0.005  -0.005  -0.031  -0.010 -73.173  -0.027  -0.009
 -0.003  -0.003   0.001 -63.857   0.030  -0.027 -55.729   0.026
  0.029  -0.011   0.001   0.030 -63.777  -0.009   0.026 -55.661
  0.000   0.005  -0.001  -0.027  -0.009 -63.798  -0.023  -0.008
  0.009   0.007  -0.013   8.604   0.016  -0.010   5.032   0.011
  0.048   0.012  -0.054   0.016   8.635   0.001   0.011   5.058
 -0.021  -0.012   0.030  -0.010   0.001   8.629  -0.004   0.006
 -0.035   0.003  -0.026  -0.005   0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.036   0.001   0.000   0.030   0.000
  0.036  -0.004  -0.004   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.002  -0.022   0.000  -0.006   0.035   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.001  -0.004  -0.005  -0.001
  0.015  -0.008   0.048   0.009   0.007  -0.014   0.009   0.005
 -0.026   0.008  -0.031  -0.034  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.016   0.001  -0.029  -0.006   0.001  -0.030
 -0.006  -0.006   0.048   0.007   0.010  -0.043   0.005   0.010
 -0.023   0.007  -0.030  -0.007  -0.004   0.011  -0.003  -0.003
 -0.001   0.021  -0.013  -0.014  -0.012   0.029  -0.014  -0.012
  0.016  -0.014   0.011   0.033   0.010  -0.012   0.030   0.010
  0.027   0.003   0.004  -0.004   0.022   0.011  -0.004   0.019
  0.018   0.021  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.012  -0.013   0.012   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.018  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.001   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.002
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.008  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.006  -0.024
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.005   0.006   0.001   0.022  -0.011   0.005   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.190  -0.001  -0.011  -0.194   0.056   0.011   0.208  -0.060  -0.001  -0.007   0.003   0.150  -0.102   0.016   0.157
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.011   0.001   2.252   0.165  -0.242  -0.289  -0.176   0.259   0.009   0.004  -0.006  -0.003  -0.032   0.011   0.045
  0.001  -0.194   0.002   0.165   2.273  -0.268  -0.176  -0.308   0.286   0.005   0.010  -0.007   0.038  -0.010   0.035   0.012
  0.001   0.056  -0.002  -0.242  -0.268   2.563   0.259   0.286  -0.621  -0.006  -0.007   0.017  -0.123   0.040  -0.036  -0.101
  0.000   0.011  -0.001  -0.289  -0.176   0.259   0.332   0.189  -0.277  -0.008  -0.005   0.007   0.003   0.034  -0.012  -0.049
 -0.001   0.208  -0.001  -0.176  -0.308   0.286   0.189   0.350  -0.305  -0.005  -0.009   0.008  -0.042   0.011  -0.038  -0.013
 -0.001  -0.060   0.002   0.259   0.286  -0.621  -0.277  -0.305   0.687   0.007   0.008  -0.018   0.134  -0.043   0.039   0.109
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.017   0.007   0.008  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.150  -0.000  -0.003   0.038  -0.123   0.003  -0.042   0.134  -0.001   0.001  -0.004   1.975   0.018  -0.001  -0.023
 -0.000  -0.102   0.000  -0.032  -0.010   0.040   0.034   0.011  -0.043  -0.000  -0.000   0.001   0.018   1.990   0.001   0.020
 -0.000   0.016  -0.000   0.011   0.035  -0.036  -0.012  -0.038   0.039   0.000   0.002  -0.001  -0.001   0.001   1.996  -0.006
  0.000   0.157  -0.000   0.045   0.012  -0.101  -0.049  -0.013   0.109   0.002  -0.000  -0.003  -0.023   0.020  -0.006   1.974
 -0.000  -0.095   0.000  -0.104  -0.022   0.039   0.114   0.024  -0.043  -0.004  -0.001   0.001   0.014  -0.015  -0.001   0.020
  0.000  -0.012  -0.000  -0.020  -0.016   0.033   0.022   0.017  -0.036  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.015  -0.014   0.016   0.000   0.000  -0.000  -0.000  -0.008   0.000  -0.000
  0.000  -0.010  -0.000  -0.009  -0.005   0.013   0.009   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.019   0.032   0.016   0.021  -0.035  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.018  -0.007  -0.010   0.019   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.018   0.009   0.009  -0.015  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.015   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.008   0.010  -0.014  -0.007  -0.009   0.012   0.000   0.000  -0.000   0.001   0.002  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.005   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.002  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.012   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.004   0.000  -0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.761   0.001   0.174   0.337  -0.313  -0.190  -0.367   0.342   0.005   0.010  -0.010   0.130  -0.102   0.025   0.133
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.174  -0.000  -0.050  -0.065   0.068   0.055   0.074  -0.078  -0.001  -0.002   0.002  -0.055   0.062  -0.018  -0.023
  0.000   0.337  -0.001  -0.065  -0.138   0.120   0.074   0.152  -0.135  -0.002  -0.004   0.004  -0.033   0.046   0.039  -0.067
 -0.001  -0.313   0.001   0.068   0.120  -0.142  -0.078  -0.135   0.160   0.002   0.004  -0.004   0.069  -0.029   0.035   0.089
 -0.000  -0.190   0.001   0.055   0.074  -0.078  -0.059  -0.084   0.090   0.002   0.002  -0.003   0.060  -0.067   0.020   0.025
 -0.000  -0.367   0.001   0.074   0.152  -0.135  -0.084  -0.166   0.151   0.002   0.005  -0.004   0.036  -0.050  -0.043   0.073
  0.001   0.342  -0.001  -0.078  -0.135   0.160   0.090   0.151  -0.179  -0.003  -0.004   0.005  -0.075   0.032  -0.038  -0.097
  0.000   0.005  -0.000  -0.001  -0.002   0.002   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.004   0.002   0.005  -0.004  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.130  -0.001  -0.055  -0.033   0.069   0.060   0.036  -0.075  -0.002  -0.001   0.003  -0.015   0.015  -0.002  -0.019
 -0.000  -0.102   0.001   0.062   0.046  -0.029  -0.067  -0.050   0.032   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.025  -0.000  -0.018   0.039   0.035   0.020  -0.043  -0.038  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.133  -0.001  -0.023  -0.067   0.089   0.025   0.073  -0.097  -0.001  -0.003   0.003  -0.019   0.016  -0.002  -0.014
 -0.000  -0.080   0.001   0.002   0.022  -0.067  -0.003  -0.024   0.072  -0.000   0.001  -0.003   0.011  -0.009   0.001   0.011
  0.000  -0.012   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.001
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.006  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -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   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.005  -0.000   0.000  -0.002   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.004
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   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      0.0065: real time      0.0065
    FORNL :  cpu time      0.2580: real time      0.2586
    STRESS:  cpu time      2.6547: real time      2.6609
    FORCOR:  cpu time      0.3800: real time      0.3809
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1029.78665  1029.78665  1029.78665
  Ewald    1619.53753  1823.47288 -9281.73765  -251.79595  -786.65866 -1773.76555
  Hartree 24385.35907 24556.55864 14992.02760  -228.59970  -754.97399 -1639.04588
  E(xc)   -4579.24067 -4579.82460 -4579.54690     0.45784     0.00436     0.25345
  Local  -41433.41356-41799.84336-21128.87061   467.55667  1544.02847  3409.05636
  n-local   430.98681   437.03468   422.97863    -3.38000    -0.75238    -3.10123
  augment  3756.72819  3755.23851  3756.26913     2.50398    -0.44330     1.24471
  Kinetic 14790.27128 14777.55572 14788.98479    13.33359    -1.30199     5.39704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01529    -0.02088    -0.10837     0.07644    -0.09750     0.03890
  in kB       0.01102    -0.01505    -0.07811     0.05510    -0.07028     0.02804
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.83
      direct lattice vectors                 reciprocal lattice vectors
    13.867960953  0.037064275  0.070692964     0.072001200  0.041335738 -0.000592782
    -6.903392710 12.024789842  0.001693252    -0.000220341  0.083035083 -0.000310595
     0.080873245  0.049999841 13.309698762    -0.000382398 -0.000230114  0.075136369

  length of vectors
    13.868190662 13.865511333 13.310038377     0.083025101  0.083035957  0.075137694


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.200E+03 -.201E+03 0.299E+03   -.204E+03 0.202E+03 -.290E+03   0.388E+01 -.194E+01 -.886E+01
   0.195E+02 -.175E+03 -.321E+03   -.886E+01 0.176E+03 0.320E+03   -.106E+02 -.952E+00 0.579E+00
   -.434E+02 -.336E+03 -.356E+03   0.480E+02 0.344E+03 0.358E+03   -.459E+01 -.812E+01 -.184E+01
   -.244E+03 0.270E+02 -.308E+03   0.238E+03 -.353E+02 0.310E+03   0.584E+01 0.835E+01 -.245E+01
   -.368E+03 0.109E+03 -.430E+03   0.357E+03 -.110E+03 0.429E+03   0.113E+02 0.476E+00 0.159E+01
   0.269E+03 -.163E+02 0.234E+03   -.278E+03 0.166E+02 -.236E+03   0.930E+01 -.250E+00 0.261E+01
   0.364E+03 -.284E+03 0.350E+03   -.373E+03 0.285E+03 -.351E+03   0.873E+01 -.473E+00 0.119E+01
   0.191E+03 0.244E+03 0.264E+03   -.185E+03 -.234E+03 -.261E+03   -.603E+01 -.967E+01 -.334E+01
   -.119E+03 0.556E+03 0.362E+03   0.122E+03 -.550E+03 -.360E+03   -.316E+01 -.558E+01 -.203E+01
   -.188E+03 -.195E+03 -.155E+03   0.182E+03 0.203E+03 0.156E+03   0.574E+01 -.810E+01 -.979E+00
   0.254E+03 0.718E+02 -.235E+03   -.250E+03 -.721E+02 0.238E+03   -.385E+01 0.323E+00 -.271E+01
   -.886E+02 -.288E+03 0.183E+03   0.933E+02 0.284E+03 -.186E+03   -.470E+01 0.403E+01 0.341E+01
   0.355E+03 0.235E+02 -.312E+03   -.353E+03 -.293E+02 0.315E+03   -.123E+01 0.578E+01 -.317E+01
   0.660E+02 -.170E+03 0.201E+03   -.775E+02 0.171E+03 -.205E+03   0.116E+02 -.937E+00 0.403E+01
   -.455E+03 -.279E+03 0.312E+03   0.467E+03 0.277E+03 -.318E+03   -.117E+02 0.200E+01 0.634E+01
   0.147E+03 -.120E+03 0.235E+03   -.157E+03 0.125E+03 -.239E+03   0.103E+02 -.442E+01 0.461E+01
   0.409E+03 -.434E+02 0.335E+03   -.411E+03 0.488E+02 -.337E+03   0.161E+01 -.540E+01 0.215E+01
   0.193E+03 -.830E+02 -.979E+02   -.197E+03 0.776E+02 0.102E+03   0.369E+01 0.533E+01 -.366E+01
   -.968E+02 0.222E+03 -.139E+03   0.956E+02 -.219E+03 0.139E+03   0.121E+01 -.347E+01 0.785E-01
   -.162E+01 -.188E+03 -.251E+03   0.371E+01 0.198E+03 0.257E+03   -.209E+01 -.994E+01 -.602E+01
   0.109E+03 0.176E+03 0.189E+03   -.108E+03 -.177E+03 -.189E+03   -.112E+01 0.582E+00 -.448E-01
   -.218E+03 0.269E+02 0.133E+03   0.217E+03 -.224E+02 -.134E+03   0.111E+01 -.455E+01 0.580E+00
   -.241E+02 -.296E+03 -.328E+03   0.248E+02 0.306E+03 0.334E+03   -.702E+00 -.107E+02 -.569E+01
   -.109E+02 0.123E+03 0.854E+02   0.992E+01 -.117E+03 -.818E+02   0.106E+01 -.652E+01 -.374E+01
   -.100E+03 -.825E+01 -.724E+02   0.986E+02 0.116E+02 0.694E+02   0.176E+01 -.358E+01 0.316E+01
   -.153E+02 -.734E+02 0.750E+02   0.139E+02 0.749E+02 -.737E+02   0.152E+01 -.160E+01 -.141E+01
   0.615E+02 0.226E+03 0.109E+03   -.652E+02 -.225E+03 -.108E+03   0.396E+01 -.978E+00 -.145E+01
   -.342E+02 0.870E+02 0.969E+02   0.359E+02 -.817E+02 -.944E+02   -.179E+01 -.547E+01 -.267E+01
   -.103E+03 0.391E+02 -.110E+03   0.979E+02 -.366E+02 0.107E+03   0.540E+01 -.264E+01 0.322E+01
   -.168E+03 0.480E+02 -.142E+03   0.163E+03 -.440E+02 0.139E+03   0.548E+01 -.421E+01 0.356E+01
   0.889E+02 -.282E+01 0.979E+02   -.887E+02 0.247E+01 -.976E+02   -.238E+00 0.390E+00 -.360E+00
   -.151E+03 -.917E+01 0.464E+02   0.151E+03 0.597E+01 -.440E+02   0.833E-01 0.335E+01 -.243E+01
   0.110E+03 0.979E+02 -.993E+02   -.110E+03 -.100E+03 0.971E+02   0.422E+00 0.219E+01 0.236E+01
   0.578E+02 -.677E+02 -.865E+02   -.581E+02 0.686E+02 0.864E+02   0.352E+00 -.102E+01 0.693E-01
   0.137E+02 0.991E+02 -.586E+02   -.974E+01 -.985E+02 0.572E+02   -.413E+01 -.680E+00 0.147E+01
   -.175E+03 -.164E+03 0.119E+03   0.174E+03 0.159E+03 -.116E+03   0.277E+00 0.501E+01 -.337E+01
   0.139E+03 0.112E+03 -.101E+03   -.137E+03 -.114E+03 0.996E+02   -.268E+01 0.192E+01 0.196E+01
   -.154E+03 0.134E+03 -.296E+03   0.170E+03 -.117E+03 0.323E+03   -.163E+02 -.174E+02 -.265E+02
   0.917E+01 0.205E+03 -.374E+03   -.102E+01 -.201E+03 0.405E+03   -.818E+01 -.476E+01 -.310E+02
   0.110E+03 -.198E+03 -.286E+03   -.120E+03 0.213E+03 0.296E+03   0.102E+02 -.149E+02 -.938E+01
   -.143E+03 0.188E+01 0.307E+03   0.140E+03 0.254E+02 -.332E+03   0.225E+01 -.273E+02 0.247E+02
   0.207E+03 -.215E+03 0.348E+03   -.216E+03 0.234E+03 -.363E+03   0.911E+01 -.186E+02 0.157E+02
   0.974E+02 -.193E+03 -.417E+03   -.110E+03 0.208E+03 0.430E+03   0.131E+02 -.154E+02 -.127E+02
   -.170E+03 -.125E+02 0.297E+03   0.167E+03 0.390E+02 -.320E+03   0.323E+01 -.266E+02 0.235E+02
   -.858E+02 -.203E+03 -.194E+03   0.624E+02 0.218E+03 0.208E+03   0.234E+02 -.155E+02 -.141E+02
   0.144E+03 -.138E+03 0.183E+03   -.169E+03 0.128E+03 -.191E+03   0.250E+02 0.936E+01 0.809E+01
   -.133E+03 -.411E+02 0.507E+03   0.132E+03 0.556E+02 -.525E+03   0.152E+01 -.145E+02 0.175E+02
   0.166E+02 0.159E+03 -.369E+03   -.819E+01 -.148E+03 0.398E+03   -.840E+01 -.107E+02 -.288E+02
   0.279E+02 0.115E+03 0.409E+03   -.300E+02 -.947E+02 -.435E+03   0.217E+01 -.206E+02 0.267E+02
   0.450E+02 0.124E+03 -.314E+03   -.652E+02 -.109E+03 0.339E+03   0.203E+02 -.156E+02 -.252E+02
   -.152E+03 0.123E+03 0.302E+03   0.139E+03 -.124E+03 -.331E+03   0.129E+02 0.135E+01 0.294E+02
   -.980E+00 0.787E+02 -.370E+03   -.184E+02 -.611E+02 0.396E+03   0.194E+02 -.176E+02 -.257E+02
   0.748E+02 0.167E+03 0.324E+03   -.552E+02 -.172E+03 -.351E+03   -.197E+02 0.551E+01 0.272E+02
   0.194E+03 0.452E+02 -.269E+03   -.194E+03 -.673E+02 0.288E+03   -.995E-01 0.222E+02 -.195E+02
   -.159E+03 -.805E+02 0.404E+03   0.144E+03 0.796E+02 -.433E+03   0.146E+02 0.902E+00 0.297E+02
   -.259E+03 -.405E+03 0.111E+03   0.269E+03 0.425E+03 -.118E+03   -.949E+01 -.196E+02 0.632E+01
   0.636E+02 -.392E+03 0.475E+02   -.500E+02 0.410E+03 -.703E+02   -.136E+02 -.186E+02 0.229E+02
   0.340E+03 0.293E+02 -.926E+02   -.367E+03 -.926E+01 0.951E+02   0.269E+02 -.201E+02 -.248E+01
   -.219E+03 0.283E+03 0.497E+01   0.240E+03 -.315E+03 -.103E+02   -.210E+02 0.321E+02 0.539E+01
   -.123E+03 -.494E+03 0.803E+01   0.126E+03 0.519E+03 -.106E+02   -.332E+01 -.254E+02 0.255E+01
   0.488E+03 -.135E+03 -.105E+03   -.511E+03 0.147E+03 0.111E+03   0.235E+02 -.127E+02 -.641E+01
   -.195E+03 0.243E+03 0.126E+02   0.216E+03 -.274E+03 -.169E+02   -.205E+02 0.312E+02 0.437E+01
   0.475E+03 -.181E+03 0.204E+02   -.499E+03 0.191E+03 -.181E+02   0.240E+02 -.103E+02 -.237E+01
   -.157E+03 0.387E+03 -.236E+02   0.156E+03 -.422E+03 0.176E+02   0.106E+01 0.355E+02 0.600E+01
   0.210E+03 -.402E+03 -.161E+02   -.220E+03 0.420E+03 0.162E+02   0.104E+02 -.188E+02 -.977E-01
   -.442E+03 0.632E+02 -.154E+03   0.466E+03 -.695E+02 0.164E+03   -.242E+02 0.627E+01 -.105E+02
   0.301E+03 -.242E+03 0.352E+02   -.297E+03 0.273E+03 -.248E+02   -.326E+01 -.314E+02 -.105E+02
   0.199E+03 -.380E+03 -.224E+02   -.211E+03 0.400E+03 0.235E+02   0.117E+02 -.192E+02 -.107E+01
   -.338E+03 -.127E+03 -.637E+02   0.371E+03 0.135E+03 0.814E+02   -.331E+02 -.730E+01 -.177E+02
   -.430E+03 0.104E+03 -.214E+03   0.460E+03 -.917E+02 0.221E+03   -.303E+02 -.127E+02 -.732E+01
   0.192E+03 0.397E+03 0.177E+03   -.221E+03 -.416E+03 -.186E+03   0.285E+02 0.191E+02 0.894E+01
   0.209E+03 0.294E+03 0.111E+03   -.241E+03 -.306E+03 -.115E+03   0.324E+02 0.116E+02 0.408E+01
   0.401E+02 0.431E+03 0.187E+03   -.642E+02 -.452E+03 -.193E+03   0.242E+02 0.210E+02 0.602E+01
   -.573E+02 -.934E+02 -.351E+03   0.361E+02 0.975E+02 0.377E+03   0.212E+02 -.410E+01 -.268E+02
   -.103E+03 -.114E+03 -.493E+03   0.115E+03 0.118E+03 0.519E+03   -.112E+02 -.409E+01 -.264E+02
   0.197E+03 0.601E+02 -.350E+03   -.196E+03 -.832E+02 0.378E+03   -.951E+00 0.232E+02 -.277E+02
   0.167E+03 0.276E+03 0.262E+03   -.154E+03 -.295E+03 -.279E+03   -.135E+02 0.195E+02 0.164E+02
   -.165E+03 -.129E+03 0.300E+03   0.185E+03 0.117E+03 -.326E+03   -.199E+02 0.125E+02 0.263E+02
   0.243E+03 0.815E+02 -.370E+03   -.242E+03 -.105E+03 0.398E+03   -.846E+00 0.237E+02 -.278E+02
   0.592E+02 0.142E+03 0.283E+03   -.377E+02 -.153E+03 -.302E+03   -.216E+02 0.106E+02 0.186E+02
   0.108E+03 0.200E+02 -.310E+03   -.106E+03 -.418E+02 0.336E+03   -.256E+01 0.219E+02 -.261E+02
   -.119E+03 -.709E+01 0.297E+03   0.114E+03 0.306E+02 -.319E+03   0.540E+01 -.235E+02 0.225E+02
   -.241E+03 -.236E+03 0.409E+03   0.261E+03 0.222E+03 -.438E+03   -.198E+02 0.135E+02 0.283E+02
   -.115E+03 -.108E+03 -.534E+03   0.125E+03 0.105E+03 0.558E+03   -.953E+01 0.289E+01 -.243E+02
   0.168E+03 0.435E+03 0.349E+03   -.158E+03 -.454E+03 -.368E+03   -.104E+02 0.191E+02 0.197E+02
   0.128E+03 0.689E+02 0.488E+03   -.131E+03 -.779E+02 -.514E+03   0.381E+01 0.905E+01 0.259E+02
   -.242E+03 -.429E+02 -.346E+03   0.248E+03 0.237E+02 0.370E+03   -.563E+01 0.193E+02 -.240E+02
   0.254E+03 -.273E+02 0.563E+03   -.260E+03 0.202E+02 -.588E+03   0.570E+01 0.709E+01 0.256E+02
   0.473E+02 -.891E+02 0.364E+03   -.619E+02 0.746E+02 -.392E+03   0.147E+02 0.146E+02 0.276E+02
   -.933E+02 0.123E+03 -.247E+03   0.113E+03 -.108E+03 0.263E+03   -.195E+02 -.152E+02 -.163E+02
   -.356E+03 0.324E+01 -.387E+03   0.365E+03 -.220E+02 0.411E+03   -.973E+01 0.188E+02 -.240E+02
   0.136E+02 -.390E+02 0.803E+02   -.888E+01 0.300E+02 -.571E+02   -.472E+01 0.904E+01 -.233E+02
   0.287E+02 -.114E+02 -.627E+01   -.230E+02 0.262E+01 0.322E+01   -.569E+01 0.879E+01 0.306E+01
   0.191E+03 0.236E+03 0.254E+02   -.206E+03 -.246E+03 0.545E+00   0.149E+02 0.101E+02 -.260E+02
   -.237E+03 -.714E+02 -.874E+02   0.245E+03 0.757E+02 0.605E+02   -.834E+01 -.426E+01 0.270E+02
   0.245E+03 0.286E+03 0.388E+02   -.254E+03 -.290E+03 -.129E+02   0.827E+01 0.380E+01 -.259E+02
   0.143E+03 0.168E+03 0.836E+02   -.155E+03 -.177E+03 -.596E+02   0.119E+02 0.899E+01 -.241E+02
   -.249E+03 -.265E+02 0.708E+02   0.270E+03 0.291E+02 -.509E+02   -.214E+02 -.258E+01 -.199E+02
   -.373E+03 -.614E+02 -.929E+02   0.381E+03 0.638E+02 0.652E+02   -.765E+01 -.240E+01 0.277E+02
   0.885E+02 -.166E+03 -.298E+02   -.842E+02 0.159E+03 0.310E+02   -.425E+01 0.723E+01 -.123E+01
   0.135E+03 0.496E+02 -.734E+02   -.127E+03 -.507E+02 0.469E+02   -.830E+01 0.104E+01 0.265E+02
   -.204E+03 0.264E+03 -.411E+02   0.219E+03 -.276E+03 0.425E+02   -.148E+02 0.121E+02 -.144E+01
   0.319E+03 0.414E+02 -.739E+02   -.319E+03 -.422E+02 0.482E+02   0.207E+00 0.802E+00 0.257E+02
   0.851E+02 0.235E+02 -.303E+02   -.827E+02 -.240E+02 0.515E+01   -.239E+01 0.498E+00 0.252E+02
   -.140E+03 0.249E+03 -.356E+02   0.148E+03 -.271E+03 0.142E+02   -.842E+01 0.228E+02 0.214E+02
   -.297E+03 0.382E+03 -.500E+02   0.309E+03 -.397E+03 0.508E+02   -.126E+02 0.146E+02 -.826E+00
   -.136E+03 -.117E+03 0.194E+02   0.135E+03 0.114E+03 0.739E+01   0.877E+00 0.329E+01 -.269E+02
   -.534E+02 -.125E+03 -.757E+02   0.530E+02 0.129E+03 0.537E+02   0.350E+00 -.335E+01 0.221E+02
   -.173E+03 -.259E+03 0.212E+02   0.173E+03 0.257E+03 0.765E+01   -.329E+00 0.181E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.713E+01 0.198E+02 0.780E+01   -.654E-12 -.114E-12 -.284E-13   0.764E+01 -.198E+02 -.763E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17327      3.82684      3.43960         0.050312     -0.014071      0.018718
     -1.51455     10.52257     10.46869        -0.006780     -0.002435      0.010948
      5.37548      6.66519      6.08007        -0.007711      0.014095      0.022333
      1.74241      5.46706     10.38877        -0.020278      0.006788      0.022503
      8.54680      1.55046      6.10128        -0.006900     -0.012467     -0.004391
     -1.42838     10.74565      7.30252        -0.000196      0.000867     -0.017333
      5.35754      6.62948      2.89059         0.007932     -0.005633      0.007366
      1.54061      5.48344      7.27196         0.005906      0.000388     -0.004259
      8.50013      1.38505      2.98713        -0.010042     -0.016222      0.010119
     -1.41812      2.69219      1.58541         0.019036     -0.001180     -0.000484
     -1.42938      5.42560     10.47772        -0.002326      0.015989     -0.001120
      2.98741      8.21631      7.16346        -0.020716     -0.002685     -0.000646
      5.39845      1.53807      6.22532        -0.001475     -0.003461      0.006534
     10.85185      0.19847     11.76251         0.022439     -0.001285     -0.006349
     10.01787      4.18268      2.78783         0.004086      0.004697     -0.003150
     -2.91334      8.12465      7.14257        -0.022882     -0.002009     -0.011094
      4.10248      3.88877      2.80437         0.000972      0.006883     -0.008600
      5.27402      9.39950      1.65801        -0.001018     -0.026370      0.007150
     -3.67934     11.91164      1.52627        -0.007620      0.010182      0.014415
      1.47926     10.82622     10.64166        -0.001012      0.006466      0.002002
      8.49424      9.31587     11.80516        -0.013442      0.012735     -0.030602
      1.70966      2.76470     11.73131         0.011482     -0.006633      0.014055
      8.41406      6.72157      6.23007         0.004201     -0.013662      0.011839
     -1.51406      5.34553      7.29919        -0.008074      0.012089      0.001989
      8.45098      9.31251      1.60170         0.012616     -0.025073     -0.036283
     -3.78322     12.02752     11.69427         0.010203     -0.058134     -0.005270
      5.47124      1.14839      2.99934         0.009755      0.005666     -0.010700
      5.37051      9.46111     11.75723        -0.009564      0.033981     -0.043327
      3.10945      8.17996     10.40747        -0.010738      0.008616     -0.009425
     10.10721      4.11318      6.04007        -0.006485      0.002147      0.007628
     -1.30068      2.65059     11.67433        -0.018301      0.009861     -0.008754
      1.57421     10.90931      7.37395         0.014072     -0.007639      0.007599
     -3.02877      7.97271     10.38952         0.010165      0.001095      0.007620
      1.61005      2.53361      1.65972         0.041425     -0.003551     -0.005070
     10.86452      0.12062      1.70605        -0.027277     -0.013425     -0.059468
      8.36151      6.73316      2.96200         0.031823     -0.041688     -0.042411
      3.79360      4.09911      6.02647        -0.010568      0.017318      0.005811
     11.66635      1.25940      2.30348         0.021230      0.019655      0.011886
     -2.25451      9.16402     11.04823        -0.000907      0.002858      0.005428
      0.21842      5.84677     10.66160         0.009333      0.004843      0.011994
     -1.93387      6.65718      6.70663         0.007910     -0.003930     -0.001603
      1.81660      6.97290      6.81708        -0.011536     -0.020850     -0.011138
      7.07153      1.94676      6.48647         0.010434     -0.003695      0.023420
      4.89989     10.79372     11.23705        -0.002070     -0.018324     -0.003077
      7.01369      9.66494      1.91444        -0.027797      0.013256      0.006657
     -4.83708     10.92700     11.54066        -0.008928      0.018276     -0.022896
      8.80911      2.89277      2.51645        -0.044518      0.029331      0.011112
      4.53856      5.30794      6.61587         0.003829     -0.006621      0.008343
      5.01246      2.44625      2.33097         0.026185     -0.019532      0.000723
      2.24221      9.23743     11.03153        -0.009225      0.008210      0.015567
      0.16231     10.84880      6.75876        -0.013294      0.008140     -0.004345
      9.26145      5.18118      6.66135        -0.004332     -0.002036      0.018875
      0.10352      2.57982     11.06137        -0.004350      0.009235      0.005343
      2.16977      1.15347      2.04913         0.007643     -0.015707      0.030263
      6.96150      6.70743      2.33758         0.003283     -0.003096     -0.002745
     11.50554      4.06048      2.04236        -0.008474      0.000745      0.005710
     -2.58353     11.73417     10.76547        -0.003209      0.008685      0.001158
     -1.92793      4.00524     11.33493        -0.000971     -0.027122      0.019366
     -2.27435      4.16314      6.54689         0.002191     -0.004796      0.017588
      4.49941      7.93601      6.44412         0.015150     -0.028537     -0.000568
      4.84292      0.15116      7.05151        -0.001834     -0.012970      0.005944
      4.57823      8.29774     11.01208        -0.013796     -0.003320     -0.005425
      4.71476      8.01115      2.45240        -0.006541      0.010458     -0.008882
     -2.17451     11.98760      2.39650         0.018320     -0.003917      0.015464
     -4.50939      7.97257      6.65401         0.031384      0.010630      0.013959
      2.35594      4.24336     11.18056        -0.000065      0.000724      0.009360
      2.47905      3.63493      2.24174         0.006167      0.006491     -0.022046
      9.26948      0.08955     11.23709        -0.004705     -0.003700      0.000050
      8.95287      8.15747      2.55793        -0.000590      0.000860     -0.012424
      9.08872      0.26179      6.97524         0.011779      0.011281     -0.001621
      2.29318      4.31669      6.38263         0.001260     -0.005976      0.011997
     -4.50108      8.16061     10.74540        -0.018515      0.016408     -0.023072
      9.37216      0.28232      2.15448         0.033236      0.005763     -0.012816
      0.20781      2.66642      2.22391        -0.048969      0.005193      0.011853
     -0.14687     10.73087     11.20626         0.008331      0.007017      0.012804
     -2.50773      6.69467     11.01480        -0.000331      0.010794      0.001948
     -0.03651      5.04443      6.99166        -0.004671     -0.006814     -0.006254
      2.42000      9.82579      6.74421        -0.002907     -0.012459     -0.010249
      4.29564      2.83432      6.68185         0.021305     -0.021554      0.000856
      6.81465      9.19472     11.39035        -0.016667     -0.004701     -0.032172
      4.43794     10.80722      2.24775         0.000453     -0.012985      0.004090
      2.58363      1.33116     11.23390        -0.025048      0.048121     -0.036484
      9.24886      5.70649      2.30642        -0.024811      0.019171      0.023746
      6.79756      6.60458      6.76412        -0.003105      0.001199      0.005032
      6.96948      0.91173      2.63565        -0.003172      0.013103     -0.022499
     -2.07822      9.50644      6.57012         0.021081      0.017505     -0.010911
      2.68107      6.77691     10.83787        -0.003135     -0.005070      0.018946
      4.72708      5.35319      2.18872         0.001629     -0.022883      0.000384
     11.71362      1.57923     11.14681         0.018625      0.030813     -0.006150
     -4.47577     10.40284      1.85648         0.007693      0.024038     -0.003603
      9.65476      2.71344      6.50948        -0.008096     -0.002629     -0.000192
     -1.20062      2.47190     13.17948         0.009215      0.004583     -0.020067
     -1.34595     10.42882      8.88986         0.004421     -0.012925      0.002559
     -1.80109      5.16370      8.76369         0.011798      0.018547     -0.005896
      3.23293      8.27954      8.91643        -0.026314     -0.003492      0.018992
      5.27780      1.19797      4.49380         0.006606     -0.023550     -0.017231
      5.12051      9.28183     13.23654         0.000441      0.007042      0.014881
     -3.27213     12.05724     13.12969        -0.012226      0.026894     -0.013593
     10.22669      4.18468      4.55100         0.001037      0.002193      0.001042
      5.46121      6.48573      4.47971        -0.003568      0.006347      0.003408
     -2.79826      7.99933      8.90658         0.018899     -0.002605     -0.006348
      1.95260      5.23174      8.79451        -0.008327      0.006569      0.005125
      3.89764      4.01294      4.53264         0.000120     -0.009826     -0.008286
     10.90438      0.11844      0.19852         0.019980      0.001211      0.047507
      8.61294      8.80871      0.17651        -0.021521      0.022609      0.007250
      8.79380      1.16133      4.55451         0.001017     -0.011135      0.016125
      1.51683     10.80398      8.86880         0.001252     -0.003013      0.004588
      1.60267      2.64793      0.14444        -0.005506     -0.036314     -0.003494
      8.37895      6.68303      4.44939        -0.002222      0.005040      0.014851
 -----------------------------------------------------------------------------------
    total drift:                                0.507550     -0.051802      0.164202


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.37841390 eV

  energy  without entropy=    -1006.37841390  energy(sigma->0) =    -1006.37841390
 
 d Force = 0.6457208E-03[ 0.125E-04, 0.128E-02]  d Energy = 0.6618659E-03-0.161E-04
 d Force =-0.1127395E+01[-0.113E+01,-0.112E+01]  d Ewald  =-0.1400028E+01 0.273E+00


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


    POTLOK:  cpu time      2.2645: real time      2.2699


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


 stress matrix after NEB project (eV)
      0.01529      0.07636      0.03890
      0.07644     -0.02088     -0.09630
      0.03932     -0.09750     -0.10837
  FORCES: max atom, RMS     0.067448    0.027314
  FORCE total and by dimension    0.285164    0.059468
  Stress total and by dimension    0.214309    0.108370


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


    WAVPRE:  cpu time      0.0193: real time      0.0195
    FEWALD:  cpu time      0.0026: real time      0.0026
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43063.41 KBytes
  max/ min on nodes  :       1479.81        918.43

    ORTHCH:  cpu time      0.1636: real time      0.1640
    POTLOK:  cpu time      2.3119: real time      2.3174
    EDDIAG:  cpu time      0.4967: real time      0.4979
     LOOP+:  cpu time    240.6683: real time    241.3267


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.9877: real time      2.9949
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9953: real time      3.0025

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.9328830E-03  (-0.6764821E-01)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711802 magnetization      -0.0274755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63933.98363279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48450646
  PAW double counting   =     84729.85587426   -92163.30116675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.19665013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37748105 eV

  energy without entropy =    -1006.37748105  energy(sigma->0) =    -1006.37748105


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




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


    TRIAL :  cpu time      2.9980: real time      3.0051
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9993: real time      3.0064

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.2106756E-02  (-0.2106755E-02)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711802 magnetization      -0.0274755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63933.98363279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48450646
  PAW double counting   =     84729.85587426   -92163.30116675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.19875689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37958780 eV

  energy without entropy =    -1006.37958780  energy(sigma->0) =    -1006.37958780


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




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


    TRIAL :  cpu time      3.4097: real time      3.4179
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4109: real time      3.4192

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.1588516E-03  (-0.1588515E-03)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711802 magnetization      -0.0274755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63933.98363279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48450646
  PAW double counting   =     84729.85587426   -92163.30116675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.19891574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37974665 eV

  energy without entropy =    -1006.37974665  energy(sigma->0) =    -1006.37974665


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




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


    TRIAL :  cpu time      3.0891: real time      3.0981
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0901: real time      3.0994

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1197147E-04  (-0.1197194E-04)
 number of electron     771.0000135 magnetization      -0.9999999
 augmentation part      164.1711802 magnetization      -0.0274755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63933.98363279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48450646
  PAW double counting   =     84729.85587426   -92163.30116675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.19892771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37975863 eV

  energy without entropy =    -1006.37975863  energy(sigma->0) =    -1006.37975863


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3766: real time      3.3865
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1516: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      3.5295: real time      3.5403

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.2441389E-05  (-0.2442235E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1716211 magnetization      -0.0282259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63933.98363279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48450646
  PAW double counting   =     84729.85587426   -92163.30116675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.19893015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37976107 eV

  energy without entropy =    -1006.37976107  energy(sigma->0) =    -1006.37976107


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4369
    SETDIJ:  cpu time      1.7692: real time      1.7742
    TRIAL :  cpu time      1.7732: real time      1.7787
    CORREC:  cpu time      3.1534: real time      3.1624
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2782: real time      7.2995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5044285E-03  (-0.6520079E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1736488 magnetization      -0.0283035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63928.39899778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19434117
  PAW double counting   =     84735.88099787   -92169.52781814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.29136766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37925664 eV

  energy without entropy =    -1006.37925664  energy(sigma->0) =    -1006.37925664


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5120: real time      0.5137
    SETDIJ:  cpu time      1.8425: real time      1.8477
    TRIAL :  cpu time      1.7465: real time      1.7514
    CORREC:  cpu time      2.7098: real time      2.7175
    CHARGE:  cpu time      0.1710: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      6.9827: real time      7.0027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6330712E-04  ( 0.5069792E-03)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1742227 magnetization      -0.0284343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63928.86846044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21497331
  PAW double counting   =     84736.15055312   -92169.98052075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.65945309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37931995 eV

  energy without entropy =    -1006.37931995  energy(sigma->0) =    -1006.37931995


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4295
    SETDIJ:  cpu time      1.8773: real time      1.8826
    TRIAL :  cpu time      1.7073: real time      1.7121
    CORREC:  cpu time      3.2542: real time      3.2636
    CHARGE:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4057: real time      7.4276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9159095E-04  (-0.3302215E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1738553 magnetization      -0.0282532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63929.39617985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24785846
  PAW double counting   =     84735.30880932   -92169.09731451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.20617286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37941154 eV

  energy without entropy =    -1006.37941154  energy(sigma->0) =    -1006.37941154


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4253
    SETDIJ:  cpu time      1.8537: real time      1.8588
    TRIAL :  cpu time      1.7201: real time      1.7255
    CORREC:  cpu time      3.2131: real time      3.2222
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3586: real time      7.3801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236171E-04  (-0.6257524E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1778838 magnetization      -0.0277594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63929.42422291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25565578
  PAW double counting   =     84734.46761128   -92168.11121577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.33086018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37944390 eV

  energy without entropy =    -1006.37944390  energy(sigma->0) =    -1006.37944390


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4349
    SETDIJ:  cpu time      1.8918: real time      1.8969
    TRIAL :  cpu time      1.7089: real time      1.7142
    CORREC:  cpu time      3.1919: real time      3.2009
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3643: real time      7.3858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6391494E-04  (-0.4554214E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1815680 magnetization      -0.0276422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63930.63097849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33160902
  PAW double counting   =     84732.14243032   -92165.72373041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.26242615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37950781 eV

  energy without entropy =    -1006.37950781  energy(sigma->0) =    -1006.37950781


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4567
    SETDIJ:  cpu time      1.8382: real time      1.8434
    TRIAL :  cpu time      1.7266: real time      1.7317
    CORREC:  cpu time      3.1590: real time      3.1682
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3257: real time      7.3469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6133254E-04  (-0.2736128E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1829997 magnetization      -0.0277792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.63793958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38829907
  PAW double counting   =     84731.09647579   -92164.77867710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.21131523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37956915 eV

  energy without entropy =    -1006.37956915  energy(sigma->0) =    -1006.37956915


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4362
    SETDIJ:  cpu time      1.8376: real time      1.8427
    TRIAL :  cpu time      1.7103: real time      1.7156
    CORREC:  cpu time      3.1648: real time      3.1739
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2866: real time      7.3080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942937E-04  (-0.1555209E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1827934 magnetization      -0.0279927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63932.08618864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41214416
  PAW double counting   =     84730.84066699   -92164.58940108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.72040791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37959857 eV

  energy without entropy =    -1006.37959857  energy(sigma->0) =    -1006.37959857


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4196
    SETDIJ:  cpu time      1.8554: real time      1.8604
    TRIAL :  cpu time      1.7045: real time      1.7098
    CORREC:  cpu time      3.1958: real time      3.2049
    CHARGE:  cpu time      0.1441: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.3194: real time      7.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063234E-04  (-0.7778674E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1819493 magnetization      -0.0281385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63932.19350253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41838516
  PAW double counting   =     84730.74353423   -92164.47505971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.63655425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960921 eV

  energy without entropy =    -1006.37960921  energy(sigma->0) =    -1006.37960921


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4349
    SETDIJ:  cpu time      1.8531: real time      1.8583
    TRIAL :  cpu time      1.7092: real time      1.7142
    CORREC:  cpu time      3.1847: real time      3.1941
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.3366: real time      7.3579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043445E-05  (-0.4247648E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1811261 magnetization      -0.0282236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63932.12987259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41559544
  PAW double counting   =     84730.72928031   -92164.41141916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.74678215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961025 eV

  energy without entropy =    -1006.37961025  energy(sigma->0) =    -1006.37961025


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.8845: real time      1.8897
    TRIAL :  cpu time      1.7158: real time      1.7211
    CORREC:  cpu time      3.1743: real time      3.1832
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.3454: real time      7.3664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2216941E-05  (-0.4943796E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1806687 magnetization      -0.0282290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63932.04019716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41086479
  PAW double counting   =     84730.78666719   -92164.42980783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.87072293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960803 eV

  energy without entropy =    -1006.37960803  energy(sigma->0) =    -1006.37960803


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4538
    SETDIJ:  cpu time      1.8608: real time      1.8658
    TRIAL :  cpu time      1.7437: real time      1.7490
    CORREC:  cpu time      3.1096: real time      3.1184
    CHARGE:  cpu time      0.1371: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3044: real time      7.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424865E-05  (-0.3057724E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1802601 magnetization      -0.0282325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.98352282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40669480
  PAW double counting   =     84730.95615488   -92164.59893491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.92358932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960946 eV

  energy without entropy =    -1006.37960946  energy(sigma->0) =    -1006.37960946


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.8391: real time      1.8442
    TRIAL :  cpu time      1.7052: real time      1.7102
    CORREC:  cpu time      3.1175: real time      3.1267
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.2421: real time      7.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425077E-06  (-0.2391876E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1799222 magnetization      -0.0282348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.92661849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40292981
  PAW double counting   =     84731.07784093   -92164.71582044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.98152941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960970 eV

  energy without entropy =    -1006.37960970  energy(sigma->0) =    -1006.37960970


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8794: real time      1.8846
    TRIAL :  cpu time      1.7040: real time      1.7093
    CORREC:  cpu time      3.1755: real time      3.1844
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3763: real time      7.3977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4420872E-07  (-0.1962248E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1796361 magnetization      -0.0282366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.87771138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39971269
  PAW double counting   =     84731.18049814   -92164.81493093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.03076618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960975 eV

  energy without entropy =    -1006.37960975  energy(sigma->0) =    -1006.37960975


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4302
    SETDIJ:  cpu time      1.8382: real time      1.8431
    TRIAL :  cpu time      1.7100: real time      1.7152
    CORREC:  cpu time      3.1487: real time      3.1577
    CHARGE:  cpu time      0.1422: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.2666: real time      7.2900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1472654E-07  (-0.1659359E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1793888 magnetization      -0.0282391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.83497034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39691454
  PAW double counting   =     84731.26886402   -92164.90043505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.07357084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960976 eV

  energy without entropy =    -1006.37960976  energy(sigma->0) =    -1006.37960976


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4476
    SETDIJ:  cpu time      1.8458: real time      1.8509
    TRIAL :  cpu time      1.7904: real time      1.7955
    CORREC:  cpu time      3.1739: real time      3.1832
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3947: real time      7.4165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3742753E-07  (-0.1422400E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1791711 magnetization      -0.0282417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.79700181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39443835
  PAW double counting   =     84731.34634008   -92164.97552997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.11144436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960980 eV

  energy without entropy =    -1006.37960980  energy(sigma->0) =    -1006.37960980


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.8302: real time      1.8353
    TRIAL :  cpu time      1.7240: real time      1.7294
    CORREC:  cpu time      3.1307: real time      3.1396
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2646: real time      7.2858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6034679E-07  (-0.1231703E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1789779 magnetization      -0.0282443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.76290154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39222179
  PAW double counting   =     84731.41505472   -92165.04217744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.14539528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960986 eV

  energy without entropy =    -1006.37960986  energy(sigma->0) =    -1006.37960986


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5057: real time      0.5073
    SETDIJ:  cpu time      1.8816: real time      1.8866
    TRIAL :  cpu time      1.7047: real time      1.7098
    CORREC:  cpu time      3.2018: real time      3.2110
    CHARGE:  cpu time      0.1461: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4408: real time      7.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7871131E-07  (-0.1077004E-05)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1788047 magnetization      -0.0282469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.73215963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39022750
  PAW double counting   =     84731.47647467   -92165.10179854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.17594183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960994 eV

  energy without entropy =    -1006.37960994  energy(sigma->0) =    -1006.37960994


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4943: real time      0.4955
    SETDIJ:  cpu time      1.8576: real time      1.8628
    TRIAL :  cpu time      1.7932: real time      1.7987
    CORREC:  cpu time      3.1912: real time      3.2002
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.4792: real time      7.5008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9723590E-07  (-0.9496673E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1786481 magnetization      -0.0282494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.70427455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38842123
  PAW double counting   =     84731.53181576   -92165.15554647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.20361391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961003 eV

  energy without entropy =    -1006.37961003  energy(sigma->0) =    -1006.37961003


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4507
    SETDIJ:  cpu time      1.8530: real time      1.8579
    TRIAL :  cpu time      1.7650: real time      1.7694
    CORREC:  cpu time      3.1351: real time      3.1428
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3477: real time      7.3672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141161E-06  (-0.8396806E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1785060 magnetization      -0.0282519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.67884331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38677596
  PAW double counting   =     84731.58202334   -92165.20432648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.22882756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961015 eV

  energy without entropy =    -1006.37961015  energy(sigma->0) =    -1006.37961015


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4910: real time      0.4922
    SETDIJ:  cpu time      1.9043: real time      1.9088
    TRIAL :  cpu time      1.7143: real time      1.7187
    CORREC:  cpu time      3.1672: real time      3.1749
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.4254: real time      7.4438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249427E-06  (-0.7433600E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1783768 magnetization      -0.0282541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.65563655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38527670
  PAW double counting   =     84731.62760206   -92165.24861342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.25182696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961027 eV

  energy without entropy =    -1006.37961027  energy(sigma->0) =    -1006.37961027


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4811
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.7716: real time      1.7760
    CORREC:  cpu time      3.1697: real time      3.1774
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.4227: real time      7.4411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282897E-06  (-0.6597255E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1782592 magnetization      -0.0282565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.63448125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38391185
  PAW double counting   =     84731.66900818   -92165.28884068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.27279641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961040 eV

  energy without entropy =    -1006.37961040  energy(sigma->0) =    -1006.37961040


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4881: real time      0.4893
    SETDIJ:  cpu time      1.8392: real time      1.8436
    TRIAL :  cpu time      1.7118: real time      1.7162
    CORREC:  cpu time      3.1631: real time      3.1708
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.3521: real time      7.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252338E-06  (-0.5886620E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1781515 magnetization      -0.0282589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.61519662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38266937
  PAW double counting   =     84731.70665942   -92165.32540351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.29192709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961053 eV

  energy without entropy =    -1006.37961053  energy(sigma->0) =    -1006.37961053


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      1.8439: real time      1.8482
    TRIAL :  cpu time      1.8291: real time      1.8337
    CORREC:  cpu time      3.1754: real time      3.1832
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4339: real time      7.4523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208973E-06  (-0.5254188E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1780529 magnetization      -0.0282612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.59759753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38153552
  PAW double counting   =     84731.74119610   -92165.35892057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.30941206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961065 eV

  energy without entropy =    -1006.37961065  energy(sigma->0) =    -1006.37961065


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4236
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      1.7081: real time      1.7124
    CORREC:  cpu time      3.1727: real time      3.1804
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3178: real time      7.3361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092849E-06  (-0.4709025E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1779624 magnetization      -0.0282635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.58162223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38050494
  PAW double counting   =     84731.77300807   -92165.38978515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.32530429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961076 eV

  energy without entropy =    -1006.37961076  energy(sigma->0) =    -1006.37961076


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8720: real time      1.8764
    TRIAL :  cpu time      1.7626: real time      1.7671
    CORREC:  cpu time      3.2013: real time      3.2092
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.4290: real time      7.4475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9294308E-07  (-0.4253266E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1778789 magnetization      -0.0282657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.56712974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37956855
  PAW double counting   =     84731.80240202   -92165.41830549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.33973411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961085 eV

  energy without entropy =    -1006.37961085  energy(sigma->0) =    -1006.37961085


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4958
    SETDIJ:  cpu time      1.8651: real time      1.8695
    TRIAL :  cpu time      1.8761: real time      1.8862
    CORREC:  cpu time      3.2393: real time      3.2472
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.6233: real time      7.6477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7670315E-07  (-0.3894695E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1778006 magnetization      -0.0282679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.55393197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37871445
  PAW double counting   =     84731.82966284   -92165.44475635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.35288780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961093 eV

  energy without entropy =    -1006.37961093  energy(sigma->0) =    -1006.37961093


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.9147: real time      1.9193
    TRIAL :  cpu time      1.8166: real time      1.8212
    CORREC:  cpu time      3.1815: real time      3.1893
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.5056: real time      7.5239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6349001E-07  (-0.3598358E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1777267 magnetization      -0.0282702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.54177927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37792717
  PAW double counting   =     84731.85510278   -92165.46943588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.36501368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961099 eV

  energy without entropy =    -1006.37961099  energy(sigma->0) =    -1006.37961099


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4957: real time      0.4969
    SETDIJ:  cpu time      1.8690: real time      1.8734
    TRIAL :  cpu time      1.7098: real time      1.7141
    CORREC:  cpu time      3.1385: real time      3.1463
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.3635: real time      7.3820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5202310E-07  (-0.3334786E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1776566 magnetization      -0.0282726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.53051110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37719690
  PAW double counting   =     84731.87890275   -92165.49251484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.37627266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961104 eV

  energy without entropy =    -1006.37961104  energy(sigma->0) =    -1006.37961104


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5002
    SETDIJ:  cpu time      1.8565: real time      1.8609
    TRIAL :  cpu time      1.8754: real time      1.8802
    CORREC:  cpu time      3.2330: real time      3.2409
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6132: real time      7.6322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4030881E-07  (-0.3083386E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1775903 magnetization      -0.0282749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.52004783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37651873
  PAW double counting   =     84731.90116803   -92165.51409057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.38674734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961108 eV

  energy without entropy =    -1006.37961108  energy(sigma->0) =    -1006.37961108


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5038: real time      0.5050
    SETDIJ:  cpu time      1.8858: real time      1.8903
    TRIAL :  cpu time      1.7558: real time      1.7602
    CORREC:  cpu time      3.1953: real time      3.2031
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.4901: real time      7.5087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2632441E-07  (-0.2855432E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1775276 magnetization      -0.0282772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.51037253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37589176
  PAW double counting   =     84731.92189465   -92165.53415822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.39645466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961111 eV

  energy without entropy =    -1006.37961111  energy(sigma->0) =    -1006.37961111


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8540: real time      1.8584
    TRIAL :  cpu time      1.8556: real time      1.8603
    CORREC:  cpu time      3.1669: real time      3.1747
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4821: real time      7.5008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302396E-07  (-0.2646716E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1774682 magnetization      -0.0282794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.50142018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37531183
  PAW double counting   =     84731.94119586   -92165.55282354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.40546300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961112 eV

  energy without entropy =    -1006.37961112  energy(sigma->0) =    -1006.37961112


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.9080: real time      1.9126
    TRIAL :  cpu time      1.6992: real time      1.7035
    CORREC:  cpu time      3.1751: real time      3.1828
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.3732: real time      7.3912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309672E-09  (-0.2463014E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1774115 magnetization      -0.0282816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.49313749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37477552
  PAW double counting   =     84731.95916853   -92165.57017913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.41382645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961112 eV

  energy without entropy =    -1006.37961112  energy(sigma->0) =    -1006.37961112


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4752: real time      0.4763
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.7922: real time      1.7967
    CORREC:  cpu time      3.2034: real time      3.2112
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4852: real time      7.5036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1027365E-07  (-0.2292461E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1773576 magnetization      -0.0282837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.48544689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37427771
  PAW double counting   =     84731.97596730   -92165.58637177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.42162537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961111 eV

  energy without entropy =    -1006.37961111  energy(sigma->0) =    -1006.37961111


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4914: real time      0.4925
    SETDIJ:  cpu time      1.8613: real time      1.8657
    TRIAL :  cpu time      1.7854: real time      1.7899
    CORREC:  cpu time      3.2632: real time      3.2712
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.5469: real time      7.5657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2069282E-07  (-0.2129406E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1773064 magnetization      -0.0282858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.47831095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37381599
  PAW double counting   =     84731.99165709   -92165.60146541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.42889571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961109 eV

  energy without entropy =    -1006.37961109  energy(sigma->0) =    -1006.37961109


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.8820: real time      1.8864
    TRIAL :  cpu time      1.7433: real time      1.7477
    CORREC:  cpu time      3.2303: real time      3.2382
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4335: real time      7.4521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3157766E-07  (-0.1980426E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1772577 magnetization      -0.0282879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.47170940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37338909
  PAW double counting   =     84732.00625796   -92165.61548303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.43565358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961106 eV

  energy without entropy =    -1006.37961106  energy(sigma->0) =    -1006.37961106


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      1.9412: real time      1.9458
    TRIAL :  cpu time      1.7120: real time      1.7163
    CORREC:  cpu time      3.1262: real time      3.1338
    CHARGE:  cpu time      0.1439: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.3903: real time      7.4087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4170579E-07  (-0.1844884E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1772113 magnetization      -0.0282899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.46559652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37299407
  PAW double counting   =     84732.01985121   -92165.62850462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.44194307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961102 eV

  energy without entropy =    -1006.37961102  energy(sigma->0) =    -1006.37961102


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4986: real time      0.4998
    SETDIJ:  cpu time      1.8435: real time      1.8478
    TRIAL :  cpu time      1.9214: real time      1.9263
    CORREC:  cpu time      3.1959: real time      3.2038
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.6351: real time      7.6543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5065522E-07  (-0.1720961E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1771672 magnetization      -0.0282918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.45993232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37262822
  PAW double counting   =     84732.03252323   -92165.64061630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.44780169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961097 eV

  energy without entropy =    -1006.37961097  energy(sigma->0) =    -1006.37961097


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      1.8449: real time      1.8493
    TRIAL :  cpu time      1.7349: real time      1.7404
    CORREC:  cpu time      3.1375: real time      3.1452
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3574: real time      7.3770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5813490E-07  (-0.1611330E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1771249 magnetization      -0.0282936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.45468194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37228912
  PAW double counting   =     84732.04435946   -92165.65190232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.45326313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961091 eV

  energy without entropy =    -1006.37961091  energy(sigma->0) =    -1006.37961091


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4396
    SETDIJ:  cpu time      1.8602: real time      1.8646
    TRIAL :  cpu time      1.8450: real time      1.8496
    CORREC:  cpu time      3.1970: real time      3.2049
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4795: real time      7.4979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6382470E-07  (-0.1518396E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1770843 magnetization      -0.0282953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.44979988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37197372
  PAW double counting   =     84732.05546800   -92165.66246921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.45837138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961084 eV

  energy without entropy =    -1006.37961084  energy(sigma->0) =    -1006.37961084


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.8477: real time      1.8521
    TRIAL :  cpu time      1.7109: real time      1.7152
    CORREC:  cpu time      3.1204: real time      3.1280
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2588: real time      7.2770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6660412E-07  (-0.1435535E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1770450 magnetization      -0.0282968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.44523252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37167842
  PAW double counting   =     84732.06597939   -92165.67244327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.46318071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961078 eV

  energy without entropy =    -1006.37961078  energy(sigma->0) =    -1006.37961078


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      1.8488: real time      1.8532
    TRIAL :  cpu time      1.9218: real time      1.9266
    CORREC:  cpu time      3.1277: real time      3.1353
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.4875: real time      7.5062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6823393E-07  (-0.1358822E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1770072 magnetization      -0.0282982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.44094901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37140119
  PAW double counting   =     84732.07596358   -92165.68189536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.46771902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961071 eV

  energy without entropy =    -1006.37961071  energy(sigma->0) =    -1006.37961071


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4839
    SETDIJ:  cpu time      1.8306: real time      1.8349
    TRIAL :  cpu time      1.8747: real time      1.8831
    CORREC:  cpu time      3.2083: real time      3.2178
    CHARGE:  cpu time      0.1637: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.5610: real time      7.5853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6913615E-07  (-0.1288116E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1769706 magnetization      -0.0282996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.43692890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37114072
  PAW double counting   =     84732.08545885   -92165.69086349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.47200573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961064 eV

  energy without entropy =    -1006.37961064  energy(sigma->0) =    -1006.37961064


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4485
    SETDIJ:  cpu time      1.9149: real time      1.9202
    TRIAL :  cpu time      1.7991: real time      1.8061
    CORREC:  cpu time      3.1457: real time      3.1546
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4454: real time      7.4689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6973278E-07  (-0.1223570E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1769352 magnetization      -0.0283008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.43315158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37089569
  PAW double counting   =     84732.09450150   -92165.69938386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.47606023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961057 eV

  energy without entropy =    -1006.37961057  energy(sigma->0) =    -1006.37961057


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4231
    SETDIJ:  cpu time      1.8715: real time      1.8767
    TRIAL :  cpu time      1.7065: real time      1.7117
    CORREC:  cpu time      3.1297: real time      3.1387
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.2719: real time      7.2930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6968912E-07  (-0.1159184E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1769011 magnetization      -0.0283019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.42959684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37066483
  PAW double counting   =     84732.10312904   -92165.70749513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.47990031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961050 eV

  energy without entropy =    -1006.37961050  energy(sigma->0) =    -1006.37961050


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4249
    SETDIJ:  cpu time      1.8553: real time      1.8603
    TRIAL :  cpu time      1.8337: real time      1.8391
    CORREC:  cpu time      3.1457: real time      3.1547
    CHARGE:  cpu time      0.1634: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.4224: real time      7.4443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7054769E-07  (-0.1100938E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768682 magnetization      -0.0283029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.42626240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37044809
  PAW double counting   =     84732.11132853   -92165.71518845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.48352410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961043 eV

  energy without entropy =    -1006.37961043  energy(sigma->0) =    -1006.37961043


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4962: real time      0.4974
    SETDIJ:  cpu time      1.8584: real time      1.8630
    TRIAL :  cpu time      1.7854: real time      1.7899
    CORREC:  cpu time      3.2333: real time      3.2412
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.5110: real time      7.5300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7040217E-07  (-0.1048193E-06)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768363 magnetization      -0.0283039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.42312582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37024401
  PAW double counting   =     84732.11914397   -92165.72250616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.48695426
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961036 eV

  energy without entropy =    -1006.37961036  energy(sigma->0) =    -1006.37961036


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.9154: real time      1.9200
    TRIAL :  cpu time      1.8015: real time      1.8060
    CORREC:  cpu time      3.1624: real time      3.1702
    EDDIAG:  cpu time      0.4749: real time      0.4761
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.9143: real time      7.9342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6989285E-07  (-0.9984691E-07)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768054 magnetization      -0.0283048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.90207686
  Ewald energy   TEWEN  =     -5841.41533056
  -Hartree energ DENC   =    -63931.42016713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37005127
  PAW double counting   =     84732.12661806   -92165.72948922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.49021118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37961029 eV

  energy without entropy =    -1006.37961029  energy(sigma->0) =    -1006.37961029


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


  average scaling for gradient   0.6460


 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 -86.5463       2 -52.8059       3 -52.0594       4 -52.4892       5 -53.3492
       6 -52.1472       7 -52.2750       8 -53.2138       9 -53.4627      10-104.5650
      11-105.3464      12-105.1156      13-105.1326      14-104.7059      15-105.0819
      16-104.4596      17-105.2134      18-105.5334      19-105.7966      20-104.5942
      21-106.0587      22-105.0481      23-104.4811      24 -85.6493      25 -85.5402
      26 -85.1261      27 -85.1202      28 -85.3713      29 -85.4093      30 -85.6449
      31 -84.2736      32 -85.0917      33 -84.9217      34 -84.3751      35 -84.8601
      36 -85.4119      37 -85.0912      38-124.8564      39-125.7583      40-124.0698
      41-125.3100      42-124.2511      43-124.2710      44-125.2064      45-125.5476
      46-125.4289      47-125.0120      48-125.5635      49-125.2409      50-125.1987
      51-125.5754      52-125.3244      53-124.5819      54-124.8389      55-125.8585
      56-122.6114      57-125.7835      58-124.6140      59-126.7792      60-123.5999
      61-123.6409      62-126.5732      63-123.8381      64-125.1697      65-122.3524
      66-123.8021      67-124.5637      68-122.4711      69-126.6509      70-125.8316
      71-125.8004      72-125.2190      73-125.7844      74-124.5359      75-123.8714
      76-125.0088      77-126.2406      78-125.0693      79-125.0618      80-125.5232
      81-125.0304      82-125.0807      83-125.3117      84-123.5016      85-125.9931
      86-123.5441      87-125.8227      88-123.8321      89-124.5126      90-125.5817
      91-126.2539      92-124.5754      93-124.7991      94-125.5080      95-125.3280
      96-125.1502      97-125.4488      98-125.3393      99-125.5065     100-124.5662
     101-124.9650     102-124.9949     103-125.1640     104-124.9769     105-125.6260
     106-125.4010     107-125.0719     108-124.7335     109-125.2669
 
 
 
 E-fermi :   1.2226     XC(G=0):  -6.8449     alpha+bet : -6.3273

 Fermi energy:         1.2225540966

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4131      1.00000
      2    -139.2959      1.00000
      3    -139.1581      1.00000
      4    -138.7409      1.00000
      5    -138.4296      1.00000
      6    -138.2110      1.00000
      7    -138.0801      1.00000
      8    -137.9937      1.00000
      9    -113.8503      1.00000
     10    -106.8828      1.00000
     11    -106.6221      1.00000
     12    -106.3580      1.00000
     13    -106.1692      1.00000
     14    -106.0363      1.00000
     15    -105.9564      1.00000
     16    -105.9402      1.00000
     17    -105.9061      1.00000
     18    -105.8714      1.00000
     19    -105.5280      1.00000
     20    -105.4160      1.00000
     21    -105.3883      1.00000
     22    -105.3056      1.00000
     23    -105.2831      1.00000
     24     -93.6521      1.00000
     25     -93.6346      1.00000
     26     -93.6083      1.00000
     27     -93.5432      1.00000
     28     -93.5268      1.00000
     29     -93.4701      1.00000
     30     -93.4140      1.00000
     31     -93.3782      1.00000
     32     -93.3340      1.00000
     33     -92.9922      1.00000
     34     -92.9669      1.00000
     35     -92.9087      1.00000
     36     -92.6891      1.00000
     37     -92.6491      1.00000
     38     -92.5967      1.00000
     39     -92.4843      1.00000
     40     -92.4166      1.00000
     41     -92.3732      1.00000
     42     -92.3494      1.00000
     43     -92.3027      1.00000
     44     -92.2646      1.00000
     45     -92.2334      1.00000
     46     -92.2075      1.00000
     47     -92.1542      1.00000
     48     -69.7847      1.00000
     49     -69.7726      1.00000
     50     -69.6819      1.00000
     51     -66.6255      1.00000
     52     -66.6123      1.00000
     53     -66.5981      1.00000
     54     -66.3666      1.00000
     55     -66.3470      1.00000
     56     -66.3377      1.00000
     57     -66.1176      1.00000
     58     -66.0922      1.00000
     59     -66.0498      1.00000
     60     -65.9294      1.00000
     61     -65.8946      1.00000
     62     -65.8711      1.00000
     63     -65.7951      1.00000
     64     -65.7743      1.00000
     65     -65.7274      1.00000
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    520       9.9067      0.00000
 Fermi energy:         1.2225540966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4129      1.00000
      2    -139.2956      1.00000
      3    -139.1581      1.00000
      4    -138.7408      1.00000
      5    -138.4296      1.00000
      6    -138.2108      1.00000
      7    -138.0802      1.00000
      8    -137.9935      1.00000
      9    -113.8908      1.00000
     10    -106.8828      1.00000
     11    -106.6221      1.00000
     12    -106.3580      1.00000
     13    -106.1692      1.00000
     14    -106.0365      1.00000
     15    -105.9564      1.00000
     16    -105.9403      1.00000
     17    -105.9060      1.00000
     18    -105.8714      1.00000
     19    -105.5280      1.00000
     20    -105.4160      1.00000
     21    -105.3883      1.00000
     22    -105.3056      1.00000
     23    -105.2831      1.00000
     24     -93.6519      1.00000
     25     -93.6342      1.00000
     26     -93.6080      1.00000
     27     -93.5431      1.00000
     28     -93.5267      1.00000
     29     -93.4701      1.00000
     30     -93.4141      1.00000
     31     -93.3782      1.00000
     32     -93.3340      1.00000
     33     -92.9922      1.00000
     34     -92.9669      1.00000
     35     -92.9087      1.00000
     36     -92.6891      1.00000
     37     -92.6490      1.00000
     38     -92.5967      1.00000
     39     -92.4840      1.00000
     40     -92.4162      1.00000
     41     -92.3728      1.00000
     42     -92.3493      1.00000
     43     -92.3027      1.00000
     44     -92.2646      1.00000
     45     -92.2334      1.00000
     46     -92.2074      1.00000
     47     -92.1543      1.00000
     48     -69.8642      1.00000
     49     -69.8125      1.00000
     50     -69.7274      1.00000
     51     -66.6255      1.00000
     52     -66.6123      1.00000
     53     -66.5981      1.00000
     54     -66.3666      1.00000
     55     -66.3470      1.00000
     56     -66.3377      1.00000
     57     -66.1177      1.00000
     58     -66.0922      1.00000
     59     -66.0499      1.00000
     60     -65.9294      1.00000
     61     -65.8946      1.00000
     62     -65.8711      1.00000
     63     -65.7952      1.00000
     64     -65.7751      1.00000
     65     -65.7275      1.00000
     66     -65.7197      1.00000
     67     -65.7104      1.00000
     68     -65.6871      1.00000
     69     -65.6737      1.00000
     70     -65.6584      1.00000
     71     -65.6518      1.00000
     72     -65.6487      1.00000
     73     -65.6361      1.00000
     74     -65.6281      1.00000
     75     -65.6069      1.00000
     76     -65.5753      1.00000
     77     -65.5652      1.00000
     78     -65.2970      1.00000
     79     -65.2713      1.00000
     80     -65.2000      1.00000
     81     -65.1970      1.00000
     82     -65.1505      1.00000
     83     -65.1485      1.00000
     84     -65.1350      1.00000
     85     -65.0894      1.00000
     86     -65.0848      1.00000
     87     -65.0678      1.00000
     88     -65.0638      1.00000
     89     -65.0467      1.00000
     90     -65.0138      1.00000
     91     -64.9618      1.00000
     92     -64.9488      1.00000
     93     -25.4746      1.00000
     94     -25.3734      1.00000
     95     -25.2276      1.00000
     96     -24.5725      1.00000
     97     -24.5471      1.00000
     98     -24.5331      1.00000
     99     -24.4763      1.00000
    100     -24.3804      1.00000
    101     -24.2900      1.00000
    102     -24.2526      1.00000
    103     -24.1819      1.00000
    104     -24.0833      1.00000
    105     -23.7255      1.00000
    106     -23.5987      1.00000
    107     -23.2514      1.00000
    108     -22.9002      1.00000
    109     -22.8744      1.00000
    110     -22.7903      1.00000
    111     -22.7444      1.00000
    112     -22.6580      1.00000
    113     -22.6279      1.00000
    114     -22.4786      1.00000
    115     -22.4316      1.00000
    116     -22.4019      1.00000
    117     -22.3749      1.00000
    118     -22.3096      1.00000
    119     -22.2658      1.00000
    120     -22.2437      1.00000
    121     -22.1671      1.00000
    122     -22.1576      1.00000
    123     -22.1431      1.00000
    124     -22.1116      1.00000
    125     -22.0940      1.00000
    126     -22.0440      1.00000
    127     -21.9767      1.00000
    128     -21.9451      1.00000
    129     -21.9379      1.00000
    130     -21.9162      1.00000
    131     -21.8990      1.00000
    132     -21.8742      1.00000
    133     -21.8639      1.00000
    134     -21.7925      1.00000
    135     -21.7629      1.00000
    136     -21.7577      1.00000
    137     -21.6975      1.00000
    138     -21.6943      1.00000
    139     -21.6388      1.00000
    140     -21.6193      1.00000
    141     -21.5485      1.00000
    142     -21.5113      1.00000
    143     -21.4502      1.00000
    144     -21.3167      1.00000
    145     -21.3050      1.00000
    146     -21.2708      1.00000
    147     -21.2318      1.00000
    148     -21.1761      1.00000
    149     -21.1222      1.00000
    150     -21.0679      1.00000
    151     -20.7209      1.00000
    152     -20.6881      1.00000
    153     -20.5563      1.00000
    154     -20.5002      1.00000
    155     -20.4297      1.00000
    156     -20.2184      1.00000
    157     -20.1725      1.00000
    158     -20.1316      1.00000
    159     -20.0975      1.00000
    160     -19.8729      1.00000
    161     -19.8079      1.00000
    162     -18.6948      1.00000
    163     -18.5552      1.00000
    164     -18.4165      1.00000
    165     -13.8656      1.00000
    166     -13.4995      1.00000
    167     -13.3951      1.00000
    168     -12.7389      1.00000
    169     -12.5327      1.00000
    170     -12.3814      1.00000
    171     -12.2465      1.00000
    172     -11.7074      1.00000
    173     -11.6052      1.00000
    174     -11.5557      1.00000
    175     -11.5011      1.00000
    176     -11.2936      1.00000
    177     -11.1295      1.00000
    178     -10.9150      1.00000
    179     -10.7579      1.00000
    180     -10.5818      1.00000
    181     -10.4662      1.00000
    182     -10.4176      1.00000
    183     -10.1616      1.00000
    184     -10.1337      1.00000
    185     -10.0596      1.00000
    186     -10.0086      1.00000
    187      -9.9289      1.00000
    188      -9.8554      1.00000
    189      -9.8016      1.00000
    190      -9.7267      1.00000
    191      -9.6615      1.00000
    192      -9.6107      1.00000
    193      -9.5851      1.00000
    194      -9.4751      1.00000
    195      -9.4118      1.00000
    196      -9.3873      1.00000
    197      -9.3148      1.00000
    198      -9.1965      1.00000
    199      -9.1583      1.00000
    200      -9.1311      1.00000
    201      -9.0651      1.00000
    202      -9.0180      1.00000
    203      -8.9965      1.00000
    204      -8.9420      1.00000
    205      -8.8744      1.00000
    206      -8.7766      1.00000
    207      -8.7383      1.00000
    208      -8.6801      1.00000
    209      -8.6442      1.00000
    210      -8.6029      1.00000
    211      -8.5548      1.00000
    212      -8.5371      1.00000
    213      -8.4836      1.00000
    214      -8.4304      1.00000
    215      -8.3832      1.00000
    216      -8.3380      1.00000
    217      -8.2079      1.00000
    218      -8.1604      1.00000
    219      -7.9241      1.00000
    220      -7.8745      1.00000
    221      -7.7159      1.00000
    222      -7.6785      1.00000
    223      -7.6546      1.00000
    224      -7.5114      1.00000
    225      -7.3876      1.00000
    226      -7.3386      1.00000
    227      -7.2404      1.00000
    228      -7.1833      1.00000
    229      -7.0000      1.00000
    230      -6.9105      1.00000
    231      -6.8624      1.00000
    232      -6.8482      1.00000
    233      -6.8148      1.00000
    234      -6.8060      1.00000
    235      -6.7097      1.00000
    236      -6.6948      1.00000
    237      -6.6242      1.00000
    238      -6.5558      1.00000
    239      -6.5483      1.00000
    240      -6.5287      1.00000
    241      -6.5044      1.00000
    242      -6.4346      1.00000
    243      -6.4209      1.00000
    244      -6.3803      1.00000
    245      -6.3599      1.00000
    246      -6.3384      1.00000
    247      -6.3164      1.00000
    248      -6.2908      1.00000
    249      -6.2762      1.00000
    250      -6.2618      1.00000
    251      -6.2439      1.00000
    252      -6.2223      1.00000
    253      -6.1794      1.00000
    254      -6.1735      1.00000
    255      -6.1253      1.00000
    256      -6.1033      1.00000
    257      -6.0829      1.00000
    258      -6.0305      1.00000
    259      -6.0011      1.00000
    260      -5.9704      1.00000
    261      -5.9353      1.00000
    262      -5.8900      1.00000
    263      -5.8373      1.00000
    264      -5.7704      1.00000
    265      -5.7371      1.00000
    266      -5.7047      1.00000
    267      -5.6518      1.00000
    268      -5.6466      1.00000
    269      -5.6131      1.00000
    270      -5.5590      1.00000
    271      -5.5334      1.00000
    272      -5.4675      1.00000
    273      -5.4284      1.00000
    274      -5.3994      1.00000
    275      -5.3759      1.00000
    276      -5.2692      1.00000
    277      -5.2376      1.00000
    278      -5.2218      1.00000
    279      -5.2051      1.00000
    280      -5.1988      1.00000
    281      -5.1577      1.00000
    282      -5.1351      1.00000
    283      -5.1264      1.00000
    284      -5.1100      1.00000
    285      -5.0536      1.00000
    286      -5.0184      1.00000
    287      -4.9957      1.00000
    288      -4.9855      1.00000
    289      -4.9331      1.00000
    290      -4.9237      1.00000
    291      -4.8939      1.00000
    292      -4.8662      1.00000
    293      -4.8533      1.00000
    294      -4.7992      1.00000
    295      -4.7865      1.00000
    296      -4.7682      1.00000
    297      -4.7286      1.00000
    298      -4.7152      1.00000
    299      -4.6578      1.00000
    300      -4.6490      1.00000
    301      -4.6153      1.00000
    302      -4.5904      1.00000
    303      -4.5623      1.00000
    304      -4.5446      1.00000
    305      -4.4956      1.00000
    306      -4.4939      1.00000
    307      -4.4665      1.00000
    308      -4.4563      1.00000
    309      -4.4276      1.00000
    310      -4.3888      1.00000
    311      -4.3710      1.00000
    312      -4.3647      1.00000
    313      -4.3501      1.00000
    314      -4.3287      1.00000
    315      -4.2985      1.00000
    316      -4.2795      1.00000
    317      -4.2213      1.00000
    318      -4.2000      1.00000
    319      -4.1397      1.00000
    320      -4.1139      1.00000
    321      -4.1087      1.00000
    322      -4.0822      1.00000
    323      -4.0601      1.00000
    324      -4.0476      1.00000
    325      -4.0174      1.00000
    326      -4.0107      1.00000
    327      -3.9944      1.00000
    328      -3.9592      1.00000
    329      -3.9193      1.00000
    330      -3.9064      1.00000
    331      -3.9044      1.00000
    332      -3.8873      1.00000
    333      -3.8740      1.00000
    334      -3.8583      1.00000
    335      -3.8262      1.00000
    336      -3.8006      1.00000
    337      -3.7964      1.00000
    338      -3.7587      1.00000
    339      -3.7369      1.00000
    340      -3.7261      1.00000
    341      -3.6800      1.00000
    342      -3.6648      1.00000
    343      -3.6404      1.00000
    344      -3.6071      1.00000
    345      -3.5968      1.00000
    346      -3.5236      1.00000
    347      -3.5128      1.00000
    348      -3.4709      1.00000
    349      -3.4555      1.00000
    350      -3.4148      1.00000
    351      -3.3978      1.00000
    352      -3.3766      1.00000
    353      -3.3458      1.00000
    354      -3.3160      1.00000
    355      -3.3005      1.00000
    356      -3.2325      1.00000
    357      -3.1972      1.00000
    358      -3.1778      1.00000
    359      -3.1347      1.00000
    360      -3.1142      1.00000
    361      -3.0706      1.00000
    362      -3.0447      1.00000
    363      -3.0068      1.00000
    364      -2.9589      1.00000
    365      -2.9463      1.00000
    366      -2.9400      1.00000
    367      -2.8946      1.00000
    368      -2.8395      1.00000
    369      -2.8240      1.00000
    370      -2.7666      1.00000
    371      -2.7194      1.00000
    372      -2.6603      1.00000
    373      -2.5520      1.00000
    374      -2.4500      1.00000
    375      -2.3768      1.00000
    376      -2.2637      1.00000
    377      -2.1645      1.00000
    378      -2.1067      1.00000
    379      -2.0293      1.00000
    380      -1.9039      1.00000
    381      -0.5783      1.00000
    382      -0.5157      1.00000
    383      -0.4592      1.00000
    384      -0.3756      1.00000
    385      -0.3275      1.00000
    386       0.9710      1.00000
    387       3.7062      0.00000
    388       4.3047      0.00000
    389       4.5022      0.00000
    390       4.6353      0.00000
    391       4.8956      0.00000
    392       5.0193      0.00000
    393       5.0452      0.00000
    394       5.1071      0.00000
    395       5.3682      0.00000
    396       5.4599      0.00000
    397       5.5097      0.00000
    398       5.7413      0.00000
    399       5.8093      0.00000
    400       5.8731      0.00000
    401       5.9387      0.00000
    402       5.9897      0.00000
    403       6.0042      0.00000
    404       6.0157      0.00000
    405       6.0380      0.00000
    406       6.0910      0.00000
    407       6.2017      0.00000
    408       6.2274      0.00000
    409       6.3273      0.00000
    410       6.4025      0.00000
    411       6.5061      0.00000
    412       6.6136      0.00000
    413       6.6520      0.00000
    414       6.7126      0.00000
    415       6.7462      0.00000
    416       6.8011      0.00000
    417       6.8266      0.00000
    418       6.8340      0.00000
    419       6.8866      0.00000
    420       6.8944      0.00000
    421       6.9463      0.00000
    422       6.9817      0.00000
    423       7.0097      0.00000
    424       7.0329      0.00000
    425       7.0707      0.00000
    426       7.1115      0.00000
    427       7.1157      0.00000
    428       7.1547      0.00000
    429       7.1840      0.00000
    430       7.1966      0.00000
    431       7.2467      0.00000
    432       7.2772      0.00000
    433       7.2830      0.00000
    434       7.3400      0.00000
    435       7.3471      0.00000
    436       7.3696      0.00000
    437       7.3896      0.00000
    438       7.4212      0.00000
    439       7.4392      0.00000
    440       7.4731      0.00000
    441       7.5012      0.00000
    442       7.5497      0.00000
    443       7.5597      0.00000
    444       7.6172      0.00000
    445       7.6313      0.00000
    446       7.6628      0.00000
    447       7.6822      0.00000
    448       7.7142      0.00000
    449       7.7340      0.00000
    450       7.7595      0.00000
    451       7.7905      0.00000
    452       7.8257      0.00000
    453       7.8373      0.00000
    454       7.8872      0.00000
    455       7.9044      0.00000
    456       7.9371      0.00000
    457       7.9471      0.00000
    458       7.9671      0.00000
    459       8.0101      0.00000
    460       8.0134      0.00000
    461       8.0672      0.00000
    462       8.0910      0.00000
    463       8.1101      0.00000
    464       8.1354      0.00000
    465       8.1746      0.00000
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    467       8.2086      0.00000
    468       8.2210      0.00000
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    470       8.3199      0.00000
    471       8.3292      0.00000
    472       8.3742      0.00000
    473       8.3919      0.00000
    474       8.3999      0.00000
    475       8.4515      0.00000
    476       8.4685      0.00000
    477       8.5072      0.00000
    478       8.5112      0.00000
    479       8.5540      0.00000
    480       8.5617      0.00000
    481       8.6378      0.00000
    482       8.6862      0.00000
    483       8.7108      0.00000
    484       8.7395      0.00000
    485       8.7511      0.00000
    486       8.7878      0.00000
    487       8.7955      0.00000
    488       8.8306      0.00000
    489       8.9115      0.00000
    490       8.9295      0.00000
    491       8.9640      0.00000
    492       8.9868      0.00000
    493       9.0351      0.00000
    494       9.0584      0.00000
    495       9.1040      0.00000
    496       9.1348      0.00000
    497       9.1560      0.00000
    498       9.1727      0.00000
    499       9.1934      0.00000
    500       9.2188      0.00000
    501       9.2744      0.00000
    502       9.2975      0.00000
    503       9.3382      0.00000
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    505       9.3748      0.00000
    506       9.4100      0.00000
    507       9.4428      0.00000
    508       9.4592      0.00000
    509       9.4790      0.00000
    510       9.5316      0.00000
    511       9.5795      0.00000
    512       9.6067      0.00000
    513       9.6392      0.00000
    514       9.6715      0.00000
    515       9.7100      0.00000
    516       9.7887      0.00000
    517       9.8104      0.00000
    518       9.8264      0.00000
    519       9.8592      0.00000
    520       9.9017      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
-79.918  16.019 -16.306  -0.012   0.023   0.013  -0.011   0.019
 16.019   3.750  -6.496   0.002  -0.006  -0.002   0.003  -0.004
-16.306  -6.496  15.863  -0.019  -0.020   0.029  -0.010  -0.011
 -0.012   0.002  -0.019 -73.185   0.009  -0.006 -63.816   0.012
  0.023  -0.006  -0.020   0.009 -73.117   0.005   0.012 -63.756
  0.013  -0.002   0.029  -0.006   0.005 -73.166  -0.011  -0.002
 -0.011   0.003  -0.010 -63.816   0.012  -0.011 -55.696   0.013
  0.019  -0.004  -0.011   0.012 -63.756  -0.002   0.013 -55.643
  0.013  -0.003   0.016  -0.011  -0.002 -63.792  -0.014  -0.006
 -0.015  -0.001   0.027   8.615  -0.037   0.054   5.053  -0.042
  0.014   0.001   0.028  -0.037   8.622   0.061  -0.042   5.056
  0.019   0.003  -0.042   0.054   0.061   8.552   0.061   0.067
 -0.010  -0.029   0.034  -0.003   0.008  -0.016  -0.005   0.007
  0.012   0.020  -0.026   0.033  -0.004   0.008   0.031  -0.002
  0.035  -0.010   0.008   0.000   0.047   0.000  -0.000   0.043
  0.000  -0.032   0.036   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.017  -0.021  -0.012  -0.005   0.002  -0.013  -0.005
 -0.038   0.014   0.069  -0.002  -0.005   0.007  -0.002  -0.003
  0.022  -0.010  -0.044  -0.025   0.006  -0.005  -0.021   0.006
 -0.042   0.007   0.025  -0.001  -0.030   0.000  -0.001  -0.026
 -0.049   0.016   0.072  -0.005  -0.004  -0.020  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.082   0.039  -0.016   0.027   0.004  -0.014   0.026   0.003
 -0.054  -0.027   0.011  -0.006  -0.020   0.004  -0.007  -0.019
  0.041   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.010
  0.093   0.041  -0.017   0.004   0.029  -0.009   0.003   0.029
 -0.046  -0.024   0.011   0.020  -0.002   0.025   0.021  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.026   0.012   0.005
  0.003   0.001   0.000  -0.020  -0.022   0.022  -0.014  -0.016
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.007  -0.012  -0.004   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.003  -0.006   0.013  -0.019  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.031  -0.018   0.046  -0.034  -0.018
 -0.006   0.001  -0.005   0.032   0.041  -0.047   0.037   0.046
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.008  -0.002  -0.006   0.023  -0.003  -0.030   0.025   0.000
  0.002   0.003   0.002   0.001   0.020  -0.015  -0.001   0.028
  0.005   0.000   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.957  16.040 -16.294  -0.004   0.031   0.001  -0.003   0.029
 16.040   3.726  -6.572  -0.002  -0.010   0.005  -0.003  -0.011
-16.294  -6.572  15.435   0.001   0.012  -0.005   0.001   0.001
 -0.004  -0.002   0.001 -73.242   0.035  -0.031 -63.858   0.030
  0.031  -0.010   0.012   0.035 -73.150  -0.010   0.030 -63.778
  0.001   0.005  -0.005  -0.031  -0.010 -73.174  -0.027  -0.009
 -0.003  -0.003   0.001 -63.858   0.030  -0.027 -55.730   0.026
  0.029  -0.011   0.001   0.030 -63.778  -0.009   0.026 -55.662
  0.000   0.005  -0.001  -0.027  -0.009 -63.799  -0.023  -0.008
  0.009   0.007  -0.013   8.603   0.016  -0.010   5.032   0.011
  0.048   0.012  -0.054   0.016   8.634   0.001   0.011   5.057
 -0.021  -0.012   0.029  -0.010   0.001   8.628  -0.004   0.006
 -0.035   0.003  -0.027  -0.005   0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.036   0.001   0.000   0.030   0.000
  0.036  -0.004  -0.004   0.001   0.041   0.002   0.001   0.036
 -0.014  -0.002  -0.022   0.000  -0.006   0.035   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.000  -0.004  -0.005  -0.001
  0.015  -0.008   0.048   0.009   0.007  -0.014   0.009   0.005
 -0.026   0.008  -0.031  -0.034  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.016   0.001  -0.029  -0.006   0.001  -0.030
 -0.006  -0.006   0.049   0.007   0.010  -0.042   0.005   0.010
 -0.023   0.007  -0.031  -0.007  -0.004   0.011  -0.004  -0.003
 -0.001   0.021  -0.013  -0.014  -0.012   0.030  -0.014  -0.012
  0.016  -0.014   0.011   0.032   0.010  -0.012   0.030   0.010
  0.027   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.019   0.022  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.012  -0.013   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.018  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.008  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.005  -0.025
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.192  -0.001  -0.010  -0.194   0.054   0.010   0.208  -0.058  -0.001  -0.007   0.003   0.151  -0.102   0.016   0.158
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.010   0.001   2.255   0.167  -0.245  -0.291  -0.178   0.262   0.009   0.005  -0.006  -0.003  -0.032   0.011   0.045
  0.001  -0.194   0.002   0.167   2.277  -0.271  -0.178  -0.312   0.289   0.005   0.010  -0.007   0.038  -0.010   0.034   0.011
  0.001   0.054  -0.002  -0.245  -0.271   2.568   0.262   0.289  -0.626  -0.006  -0.007   0.017  -0.123   0.040  -0.036  -0.101
  0.000   0.010  -0.001  -0.291  -0.178   0.262   0.335   0.191  -0.280  -0.009  -0.005   0.007   0.004   0.035  -0.012  -0.049
 -0.001   0.208  -0.002  -0.178  -0.312   0.289   0.191   0.353  -0.309  -0.005  -0.009   0.008  -0.042   0.011  -0.038  -0.012
 -0.001  -0.058   0.002   0.262   0.289  -0.626  -0.280  -0.309   0.693   0.007   0.008  -0.018   0.134  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.009  -0.005   0.007   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.005   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.017   0.007   0.008  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.151  -0.000  -0.003   0.038  -0.123   0.004  -0.042   0.134  -0.001   0.001  -0.004   1.974   0.018  -0.001  -0.023
 -0.000  -0.102   0.000  -0.032  -0.010   0.040   0.035   0.011  -0.044  -0.000  -0.000   0.001   0.018   1.990   0.001   0.020
 -0.000   0.016  -0.000   0.011   0.034  -0.036  -0.012  -0.038   0.039   0.000   0.002  -0.001  -0.001   0.001   1.996  -0.006
  0.000   0.158  -0.000   0.045   0.011  -0.101  -0.049  -0.012   0.110   0.002   0.000  -0.003  -0.023   0.020  -0.006   1.974
 -0.000  -0.096   0.000  -0.104  -0.022   0.038   0.114   0.024  -0.042  -0.004  -0.001   0.001   0.014  -0.016  -0.001   0.020
  0.000  -0.012  -0.000  -0.020  -0.016   0.033   0.022   0.017  -0.036  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.014   0.013  -0.015  -0.015  -0.015   0.016   0.000   0.000  -0.000  -0.000  -0.008   0.000  -0.001
  0.000  -0.010  -0.000  -0.009  -0.005   0.014   0.009   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.019   0.033   0.016   0.021  -0.035  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.018  -0.007  -0.010   0.019   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.018   0.009   0.009  -0.015  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.001
 -0.001   0.002   0.000   0.012   0.013  -0.017  -0.009  -0.010   0.015   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.008   0.010  -0.014  -0.007  -0.009   0.012   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.005   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.009  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.758   0.001   0.174   0.338  -0.314  -0.190  -0.368   0.343   0.005   0.010  -0.010   0.131  -0.102   0.026   0.133
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.174  -0.000  -0.051  -0.066   0.069   0.055   0.075  -0.079  -0.001  -0.002   0.002  -0.056   0.062  -0.018  -0.023
  0.000   0.338  -0.001  -0.066  -0.140   0.121   0.075   0.153  -0.136  -0.002  -0.004   0.004  -0.034   0.046   0.039  -0.067
 -0.001  -0.314   0.001   0.069   0.121  -0.143  -0.079  -0.136   0.161   0.002   0.004  -0.004   0.070  -0.029   0.035   0.089
 -0.000  -0.190   0.001   0.055   0.075  -0.079  -0.060  -0.085   0.091   0.002   0.002  -0.003   0.061  -0.067   0.020   0.025
 -0.000  -0.368   0.001   0.075   0.153  -0.136  -0.085  -0.167   0.152   0.003   0.005  -0.004   0.037  -0.050  -0.043   0.073
  0.001   0.343  -0.001  -0.079  -0.136   0.161   0.091   0.152  -0.180  -0.003  -0.004   0.005  -0.076   0.032  -0.038  -0.097
  0.000   0.005  -0.000  -0.001  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.004   0.002   0.005  -0.004  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.131  -0.001  -0.056  -0.034   0.070   0.061   0.037  -0.076  -0.002  -0.001   0.003  -0.015   0.015  -0.002  -0.019
 -0.000  -0.102   0.001   0.062   0.046  -0.029  -0.067  -0.050   0.032   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.026  -0.000  -0.018   0.039   0.035   0.020  -0.043  -0.038  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.133  -0.001  -0.023  -0.067   0.089   0.025   0.073  -0.097  -0.001  -0.003   0.003  -0.019   0.016  -0.002  -0.015
 -0.000  -0.081   0.001   0.002   0.023  -0.067  -0.003  -0.024   0.073  -0.000   0.001  -0.003   0.011  -0.009   0.001   0.011
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.006  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.004
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   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      0.0042: real time      0.0042
    FORNL :  cpu time      0.2435: real time      0.2441
    STRESS:  cpu time      2.5071: real time      2.5130
    FORCOR:  cpu time      0.3905: real time      0.3914
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1029.90208  1029.90208  1029.90208
  Ewald    1619.31762  1821.24065 -9282.32317  -253.16260  -785.86427 -1772.57396
  Hartree 24385.89480 24554.99618 14990.52639  -229.38054  -754.93070 -1637.55104
  E(xc)   -4579.24863 -4579.83629 -4579.56415     0.45815     0.00514     0.25175
  Local  -41434.07527-41796.29372-21126.86898   469.65378  1543.24548  3406.34997
  n-local   431.29755   437.35987   423.38606    -3.38692    -0.72403    -3.10711
  augment  3756.96589  3755.45488  3756.47269     2.51473    -0.44623     1.24905
  Kinetic 14790.25364 14777.48476 14788.69301    13.35970    -1.29043     5.36124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.30770     0.30839     0.22392     0.05630    -0.00504    -0.02010
  in kB       0.22181     0.22231     0.16141     0.04058    -0.00363    -0.01449
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.58
      direct lattice vectors                 reciprocal lattice vectors
    13.867590346  0.037078320  0.070897394     0.072003088  0.041336678 -0.000592670
    -6.903192395 12.024476039  0.001230969    -0.000220445  0.083037182 -0.000308101
     0.081074629  0.049596575 13.308901359    -0.000383545 -0.000227883  0.075140868

  length of vectors
    13.867821142 13.865139407 13.309240711     0.083027206  0.083038046  0.075142192


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.203E+03 -.202E+03 0.298E+03   -.207E+03 0.204E+03 -.289E+03   0.386E+01 -.194E+01 -.886E+01
   0.193E+02 -.175E+03 -.321E+03   -.869E+01 0.176E+03 0.320E+03   -.106E+02 -.949E+00 0.574E+00
   -.436E+02 -.336E+03 -.356E+03   0.482E+02 0.344E+03 0.358E+03   -.457E+01 -.813E+01 -.184E+01
   -.244E+03 0.270E+02 -.308E+03   0.238E+03 -.354E+02 0.311E+03   0.584E+01 0.833E+01 -.247E+01
   -.368E+03 0.110E+03 -.430E+03   0.357E+03 -.110E+03 0.428E+03   0.113E+02 0.459E+00 0.155E+01
   0.269E+03 -.164E+02 0.234E+03   -.279E+03 0.166E+02 -.236E+03   0.930E+01 -.246E+00 0.263E+01
   0.364E+03 -.284E+03 0.350E+03   -.373E+03 0.285E+03 -.351E+03   0.873E+01 -.465E+00 0.119E+01
   0.190E+03 0.244E+03 0.264E+03   -.184E+03 -.235E+03 -.261E+03   -.602E+01 -.968E+01 -.332E+01
   -.119E+03 0.556E+03 0.362E+03   0.122E+03 -.551E+03 -.360E+03   -.312E+01 -.554E+01 -.203E+01
   -.188E+03 -.195E+03 -.154E+03   0.182E+03 0.203E+03 0.155E+03   0.572E+01 -.807E+01 -.990E+00
   0.254E+03 0.721E+02 -.235E+03   -.250E+03 -.724E+02 0.238E+03   -.386E+01 0.306E+00 -.270E+01
   -.887E+02 -.287E+03 0.183E+03   0.934E+02 0.283E+03 -.187E+03   -.470E+01 0.403E+01 0.343E+01
   0.355E+03 0.234E+02 -.312E+03   -.353E+03 -.291E+02 0.315E+03   -.121E+01 0.577E+01 -.317E+01
   0.657E+02 -.171E+03 0.201E+03   -.773E+02 0.172E+03 -.205E+03   0.116E+02 -.931E+00 0.406E+01
   -.456E+03 -.280E+03 0.312E+03   0.467E+03 0.278E+03 -.318E+03   -.117E+02 0.206E+01 0.630E+01
   0.147E+03 -.120E+03 0.235E+03   -.157E+03 0.125E+03 -.240E+03   0.103E+02 -.439E+01 0.461E+01
   0.409E+03 -.432E+02 0.334E+03   -.410E+03 0.486E+02 -.337E+03   0.158E+01 -.542E+01 0.214E+01
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 -----------------------------------------------------------------------------------------------
   -.738E+01 0.197E+02 0.751E+01   0.711E-12 -.568E-12 -.160E-12   0.787E+01 -.197E+02 -.735E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17529      3.82598      3.44015         0.022196     -0.008598      0.001104
     -1.51442     10.52212     10.46793         0.008601     -0.006486      0.004527
      5.37565      6.66475      6.08002        -0.000904      0.003181      0.013926
      1.74220      5.46669     10.38870        -0.008613     -0.004924      0.018018
      8.54669      1.55011      6.10119        -0.011584     -0.017648     -0.006970
     -1.42807     10.74526      7.30169        -0.001935     -0.000911     -0.017225
      5.35775      6.62889      2.89046         0.000113      0.005061      0.001465
      1.54055      5.48293      7.27190         0.006199     -0.010420     -0.014352
      8.50011      1.38496      2.98713        -0.012889     -0.021883      0.007262
     -1.41807      2.69225      1.58477         0.028178     -0.013658      0.009041
     -1.42921      5.42530     10.47701        -0.001398      0.011207      0.001362
      2.98676      8.21590      7.16246        -0.015563     -0.017216      0.011697
      5.39853      1.53743      6.22466        -0.002234      0.003319      0.020479
     10.85219      0.19839     11.76150         0.028663      0.004841      0.000987
     10.01776      4.18108      2.78791         0.005645      0.058430     -0.025324
     -2.91276      8.12411      7.14163        -0.029952      0.016914     -0.012539
      4.10274      3.88846      2.80412        -0.004311      0.005649     -0.015103
      5.27385      9.39855      1.65742         0.006464     -0.011574      0.025955
     -3.67894     11.91129      1.52554        -0.007916      0.018656      0.037224
      1.47964     10.82587     10.64092        -0.017829     -0.002044     -0.002692
      8.49309      9.31545     11.80353         0.002077      0.018727     -0.035599
      1.71033      2.76410     11.73072        -0.003778     -0.004871      0.011023
      8.41382      6.72151      6.22944         0.024124     -0.027939      0.031649
     -1.51411      5.34558      7.29839         0.011065     -0.000932      0.000786
      8.45083      9.31216      1.60080        -0.011214      0.004806      0.009743
     -3.78290     12.02651     11.69291        -0.017938      0.012020     -0.026601
      5.47159      1.14840      2.99924         0.002306     -0.007297     -0.017900
      5.37009      9.46093     11.75544        -0.005916     -0.009919     -0.001184
      3.10890      8.17957     10.40701        -0.015037     -0.000147      0.003202
     10.10717      4.11282      6.03993        -0.013000      0.000991      0.008520
     -1.30074      2.65040     11.67346         0.016020      0.013713     -0.000710
      1.57477     10.90856      7.37310        -0.005260      0.005540      0.009805
     -3.02850      7.97234     10.38866         0.005532      0.007715     -0.006648
      1.61041      2.53327      1.65986        -0.003502     -0.010287      0.002205
     10.86443      0.12032      1.70552         0.006279      0.002738      0.015694
      8.36150      6.73251      2.96154         0.005292     -0.008824     -0.003930
      3.79370      4.09892      6.02602        -0.004100     -0.007004      0.011177
     11.66660      1.25979      2.30359        -0.006037     -0.011963      0.002030
     -2.25425      9.16359     11.04765        -0.008245      0.003894      0.010604
      0.21859      5.84660     10.66132        -0.008436      0.007117      0.018079
     -1.93365      6.65716      6.70604         0.009692     -0.004217     -0.013485
      1.81627      6.97198      6.81581        -0.006864     -0.020332     -0.010200
      7.07158      1.94645      6.48726         0.009394     -0.010434      0.022703
      4.89966     10.79286     11.23583        -0.016927      0.018148     -0.014904
      7.01329      9.66510      1.91428        -0.011705      0.004502      0.003938
     -4.83727     10.92721     11.53839        -0.016725     -0.008449     -0.018330
      8.80677      2.89344      2.51700        -0.038716      0.031106      0.000407
      4.53868      5.30744      6.61591         0.004475     -0.004628      0.002979
      5.01315      2.44623      2.33042         0.030555     -0.022119      0.011762
      2.24201      9.23724     11.03106        -0.011206      0.009686      0.022934
      0.16275     10.84873      6.75804        -0.014002      0.007900     -0.005711
      9.26146      5.18012      6.66193        -0.012634      0.020508      0.021735
      0.10395      2.57986     11.06083        -0.025540      0.011402      0.006319
      2.16972      1.15321      2.05042         0.018991     -0.012998      0.036234
      6.96117      6.70696      2.33700         0.020572     -0.007279      0.004250
     11.50544      4.06007      2.04229        -0.030011      0.011594      0.007455
     -2.58333     11.73377     10.76436         0.006947      0.002037      0.000581
     -1.92806      4.00489     11.33450        -0.008034     -0.018189      0.015482
     -2.27452      4.16259      6.54709         0.013302     -0.003009      0.016699
      4.49928      7.93503      6.44384         0.002912     -0.020839      0.011076
      4.84266      0.15099      7.05120        -0.002865     -0.020497      0.011447
      4.57792      8.29737     11.01104        -0.021604     -0.007762     -0.006873
      4.71431      8.01042      2.45214        -0.005639      0.003566     -0.009712
     -2.17385     11.98659      2.39645         0.018024      0.008982      0.011176
     -4.50888      7.97220      6.65354         0.032534      0.009433      0.014960
      2.35587      4.24285     11.18022         0.004469      0.008057      0.012105
      2.47927      3.63514      2.24052         0.017243      0.009935     -0.021823
      9.26984      0.08908     11.23680         0.002630      0.003312      0.004789
      8.95282      8.15720      2.55700        -0.004936     -0.009250     -0.014347
      9.08889      0.26149      6.97517         0.021249      0.008670     -0.002391
      2.29330      4.31585      6.38241         0.000157      0.000981      0.018579
     -4.50130      8.16068     10.74329        -0.009921      0.018648     -0.018283
      9.37234      0.28282      2.15434         0.038789      0.009224     -0.020019
      0.20723      2.66640      2.22390        -0.005150      0.007494      0.007518
     -0.14671     10.73049     11.20592         0.004607      0.009005      0.007930
     -2.50741      6.69454     11.01407        -0.005943      0.007904      0.008682
     -0.03659      5.04382      6.99087        -0.003970     -0.006472     -0.009007
      2.41980      9.82481      6.74331         0.004410     -0.016468     -0.015850
      4.29613      2.83386      6.68130         0.018235     -0.009521     -0.007278
      6.81388      9.19403     11.38806        -0.010311     -0.005047     -0.034876
      4.43783     10.80630      2.24739        -0.011275      0.003790     -0.000082
      2.58325      1.33118     11.23195        -0.000049      0.006297     -0.028195
      9.24838      5.70655      2.30628         0.001710     -0.016728      0.012995
      6.79799      6.60430      6.76388        -0.021374      0.001075      0.006954
      6.96974      0.91213      2.63441        -0.011403      0.011665     -0.023145
     -2.07751      9.50619      6.56876         0.018874      0.010025     -0.010323
      2.68101      6.77621     10.83767         0.001698      0.005890      0.023993
      4.72737      5.35278      2.18864         0.007637     -0.036368     -0.000173
     11.71355      1.57921     11.14577         0.013553      0.025844     -0.003979
     -4.47577     10.40296      1.85574         0.005053      0.009938     -0.012713
      9.65410      2.71334      6.50909        -0.001811     -0.015880     -0.000678
     -1.19994      2.47167     13.17867        -0.001300      0.001026     -0.039520
     -1.34561     10.42770      8.88900         0.004234     -0.012624      0.008284
     -1.80038      5.16414      8.76280         0.010632      0.019835      0.011010
      3.23194      8.27897      8.91631        -0.032475     -0.003546     -0.007565
      5.27790      1.19680      4.49388         0.013194     -0.020461     -0.041188
      5.12068      9.28166     13.23550         0.006060      0.010094     -0.017340
     -3.27238     12.05762     13.12828        -0.011504      0.024722     -0.011714
     10.22647      4.18467      4.55077         0.011300      0.003525     -0.000605
      5.46084      6.48580      4.47943        -0.001353     -0.000502      0.017068
     -2.79728      7.99872      8.90564         0.020801     -0.002124      0.004467
      1.95227      5.23172      8.79463        -0.008351      0.007844     -0.007711
      3.89753      4.01228      4.53206         0.002862     -0.008600     -0.004116
     10.90489      0.11850      0.19909         0.019239      0.002951     -0.006754
      8.61186      8.80934      0.17598        -0.018237      0.016762     -0.031376
      8.79371      1.16050      4.55440         0.001942     -0.016734      0.015547
      1.51697     10.80335      8.86780         0.006187     -0.007037      0.019008
      1.60240      2.64635      0.14447         0.000225     -0.045244      0.005145
      8.37881      6.68291      4.44978        -0.003717      0.010008     -0.036731
 -----------------------------------------------------------------------------------
    total drift:                                0.489133      0.014203      0.163385


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.37961029 eV

  energy  without entropy=    -1006.37961029  energy(sigma->0) =    -1006.37961029
 
 d Force = 0.1268104E-02[ 0.868E-03, 0.167E-02]  d Energy = 0.1196391E-02 0.717E-04
 d Force = 0.2578775E+01[ 0.258E+01, 0.258E+01]  d Ewald  = 0.3037740E+01-0.459E+00


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


    POTLOK:  cpu time      2.3013: real time      2.3090


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


 stress matrix after NEB project (eV)
      0.30770      0.05621     -0.02010
      0.05630      0.30839     -0.00384
     -0.01972     -0.00504      0.22392
  FORCES: max atom, RMS     0.063931    0.025749
  FORCE total and by dimension    0.268822    0.058430
  Stress total and by dimension    0.497075    0.308391
 Conjugate gradient step on ions:
 trial-energy change:   -0.001196  1 .order   -0.001260   -0.001682   -0.000839
  (g-gl).g = 0.396E-02      g.g   = 0.394E-02  gl.gl    = 0.379E-02
 g(Force)  = 0.392E-02   g(Stress)= 0.203E-04 ortho     =-0.169E-04
 gamma     =   1.04627
 trial     =   0.42838
 opt step  =   0.85463  (harmonic =   0.85463) maximal distance =0.00430062
 next E    = -1006.380091   (d E  =  -0.00168)


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


    WAVPRE:  cpu time      0.0188: real time      0.0190
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43070.94 KBytes
  max/ min on nodes  :       1480.33        918.60

    ORTHCH:  cpu time      0.1552: real time      0.1556
    POTLOK:  cpu time      2.3411: real time      2.3467
    EDDIAG:  cpu time      0.5394: real time      0.5407
     LOOP+:  cpu time    374.5892: real time    375.6130


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.7022: real time      2.7086
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7096: real time      2.7160

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.1825912E-02  (-0.6690322E-01)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768054 magnetization      -0.0283048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63931.45724103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49435199
  PAW double counting   =     84732.13376796   -92165.73615561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.67011509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37778445 eV

  energy without entropy =    -1006.37778445  energy(sigma->0) =    -1006.37778445


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




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


    TRIAL :  cpu time      3.0506: real time      3.0578
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0516: real time      3.0592

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.2092562E-02  (-0.2092562E-02)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768054 magnetization      -0.0283048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63931.45724103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49435199
  PAW double counting   =     84732.13376796   -92165.73615561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.67220765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37987701 eV

  energy without entropy =    -1006.37987701  energy(sigma->0) =    -1006.37987701


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




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


    TRIAL :  cpu time      3.4644: real time      3.4768
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4653: real time      3.4781

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.1607362E-03  (-0.1607351E-03)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768054 magnetization      -0.0283048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63931.45724103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49435199
  PAW double counting   =     84732.13376796   -92165.73615561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.67236839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38003775 eV

  energy without entropy =    -1006.38003775  energy(sigma->0) =    -1006.38003775


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1330: real time      3.1419
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1338: real time      3.1432

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1250878E-04  (-0.1251036E-04)
 number of electron     771.0000130 magnetization      -0.9999999
 augmentation part      164.1768054 magnetization      -0.0283048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63931.45724103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49435199
  PAW double counting   =     84732.13376796   -92165.73615561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.67238089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38005026 eV

  energy without entropy =    -1006.38005026  energy(sigma->0) =    -1006.38005026


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




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


    TRIAL :  cpu time      3.5219: real time      3.5318
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1750: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      3.6982: real time      3.7091

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.2592264E-05  (-0.2591744E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1671622 magnetization      -0.0289889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63931.45724103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49435199
  PAW double counting   =     84732.13376796   -92165.73615561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.67238349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38005285 eV

  energy without entropy =    -1006.38005285  energy(sigma->0) =    -1006.38005285


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4242: real time      0.4252
    SETDIJ:  cpu time      1.8331: real time      1.8382
    TRIAL :  cpu time      1.7227: real time      1.7280
    CORREC:  cpu time      3.1856: real time      3.1946
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3050: real time      7.3262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5626710E-03  (-0.8174431E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1696026 magnetization      -0.0290726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63925.32660333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16660652
  PAW double counting   =     84739.90232825   -92173.49390406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.48552489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37949018 eV

  energy without entropy =    -1006.37949018  energy(sigma->0) =    -1006.37949018


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4249: real time      0.4260
    SETDIJ:  cpu time      1.8490: real time      1.8542
    TRIAL :  cpu time      1.7198: real time      1.7251
    CORREC:  cpu time      2.7563: real time      2.7641
    CHARGE:  cpu time      0.1744: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      6.9254: real time      6.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8117141E-04  ( 0.6721630E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1700766 magnetization      -0.0291148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63925.85318346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18993866
  PAW double counting   =     84740.16764637   -92173.96778663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.77379363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37957135 eV

  energy without entropy =    -1006.37957135  energy(sigma->0) =    -1006.37957135


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.8727: real time      1.8779
    TRIAL :  cpu time      1.7393: real time      1.7447
    CORREC:  cpu time      2.7318: real time      2.7401
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      6.9258: real time      6.9461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3595337E-04  ( 0.9984581E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1700718 magnetization      -0.0291135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.04100308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20170999
  PAW double counting   =     84739.84182865   -92173.63696890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.60278129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37960730 eV

  energy without entropy =    -1006.37960730  energy(sigma->0) =    -1006.37960730


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4501: real time      0.4512
    SETDIJ:  cpu time      1.8585: real time      1.8636
    TRIAL :  cpu time      1.7124: real time      1.7177
    CORREC:  cpu time      2.6765: real time      2.6837
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      6.8405: real time      6.8603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2935667E-04  ( 0.4564009E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1706271 magnetization      -0.0291163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.10259451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20751867
  PAW double counting   =     84739.49325876   -92173.24251043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.59291648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37963666 eV

  energy without entropy =    -1006.37963666  energy(sigma->0) =    -1006.37963666


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8483: real time      1.8534
    TRIAL :  cpu time      1.7300: real time      1.7352
    CORREC:  cpu time      2.6416: real time      2.6486
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.8118: real time      6.8312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348077E-04  ( 0.2917168E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1709826 magnetization      -0.0291136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.25598403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21656491
  PAW double counting   =     84739.29352779   -92173.05270562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.43867052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37966014 eV

  energy without entropy =    -1006.37966014  energy(sigma->0) =    -1006.37966014


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4255
    SETDIJ:  cpu time      1.8746: real time      1.8798
    TRIAL :  cpu time      1.7037: real time      1.7086
    CORREC:  cpu time      2.6422: real time      2.6495
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      6.7939: real time      6.8134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2085218E-04  ( 0.2567051E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1713640 magnetization      -0.0291110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.36405336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22356398
  PAW double counting   =     84739.07591201   -92172.82775855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.34495240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37968099 eV

  energy without entropy =    -1006.37968099  energy(sigma->0) =    -1006.37968099


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4844: real time      0.4859
    SETDIJ:  cpu time      1.8696: real time      1.8748
    TRIAL :  cpu time      1.7621: real time      1.7672
    CORREC:  cpu time      2.6477: real time      2.6551
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      6.9144: real time      6.9344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1858457E-04  ( 0.2158728E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1717139 magnetization      -0.0291081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.47145078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23029737
  PAW double counting   =     84738.88689023   -92172.63626094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.24678278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37969958 eV

  energy without entropy =    -1006.37969958  energy(sigma->0) =    -1006.37969958


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4825
    SETDIJ:  cpu time      1.8529: real time      1.8581
    TRIAL :  cpu time      1.7915: real time      1.7966
    CORREC:  cpu time      2.7249: real time      2.7339
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      6.9960: real time      7.0174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1676327E-04  ( 0.2047646E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1720406 magnetization      -0.0291051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.56908955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23643666
  PAW double counting   =     84738.71235060   -92172.45878787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.15823350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37971634 eV

  energy without entropy =    -1006.37971634  energy(sigma->0) =    -1006.37971634


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4441
    SETDIJ:  cpu time      1.8479: real time      1.8523
    TRIAL :  cpu time      1.7509: real time      1.7553
    CORREC:  cpu time      2.6467: real time      2.6529
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      6.8284: real time      6.8451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495495E-04  ( 0.1863577E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1723419 magnetization      -0.0291022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.65957074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24210632
  PAW double counting   =     84738.55248614   -92172.29636036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.07599998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37973129 eV

  energy without entropy =    -1006.37973129  energy(sigma->0) =    -1006.37973129


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.9326: real time      1.9372
    TRIAL :  cpu time      1.7479: real time      1.7523
    CORREC:  cpu time      2.6357: real time      2.6420
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.8892: real time      6.9061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347667E-04  ( 0.1722968E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1726180 magnetization      -0.0290994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.74325903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24733924
  PAW double counting   =     84738.40532595   -92172.14678942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.99996884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37974477 eV

  energy without entropy =    -1006.37974477  energy(sigma->0) =    -1006.37974477


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4293: real time      0.4303
    SETDIJ:  cpu time      1.8327: real time      1.8371
    TRIAL :  cpu time      1.8597: real time      1.8644
    CORREC:  cpu time      2.6942: real time      2.7005
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.9549: real time      6.9719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216156E-04  ( 0.1695682E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1728699 magnetization      -0.0290964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.82077336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25217453
  PAW double counting   =     84738.26987853   -92172.00906521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.92957874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37975693 eV

  energy without entropy =    -1006.37975693  energy(sigma->0) =    -1006.37975693


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8563: real time      1.8607
    TRIAL :  cpu time      1.8143: real time      1.8189
    CORREC:  cpu time      2.6857: real time      2.6921
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      6.9187: real time      6.9359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093323E-04  ( 0.1821551E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1730989 magnetization      -0.0290933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.89267758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25664922
  PAW double counting   =     84738.14503284   -92171.88204657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.86433310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37976787 eV

  energy without entropy =    -1006.37976787  energy(sigma->0) =    -1006.37976787


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4216
    SETDIJ:  cpu time      1.8464: real time      1.8508
    TRIAL :  cpu time      1.8724: real time      1.8771
    CORREC:  cpu time      2.6952: real time      2.7016
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.9733: real time      6.9905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9781870E-05  ( 0.2038909E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1733067 magnetization      -0.0290900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63926.95950478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26079804
  PAW double counting   =     84738.02973773   -92171.76466083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.80375514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37977765 eV

  energy without entropy =    -1006.37977765  energy(sigma->0) =    -1006.37977765


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4213
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.7177: real time      1.7220
    CORREC:  cpu time      2.6535: real time      2.6598
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7848: real time      6.8015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8783507E-05  ( 0.2272531E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1734950 magnetization      -0.0290866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.02177723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26465515
  PAW double counting   =     84737.92294568   -92171.65584564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.74737172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37978643 eV

  energy without entropy =    -1006.37978643  energy(sigma->0) =    -1006.37978643


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8424: real time      1.8468
    TRIAL :  cpu time      1.7168: real time      1.7212
    CORREC:  cpu time      2.6553: real time      2.6616
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      6.7814: real time      6.7978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7953917E-05  ( 0.2198510E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1736654 magnetization      -0.0290832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.07997440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26825195
  PAW double counting   =     84737.82367960   -92171.55461320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.69474567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37979438 eV

  energy without entropy =    -1006.37979438  energy(sigma->0) =    -1006.37979438


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.8283: real time      1.8327
    TRIAL :  cpu time      1.7171: real time      1.7215
    CORREC:  cpu time      2.7038: real time      2.7102
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8226: real time      6.8394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7323819E-05  ( 0.1845033E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1738193 magnetization      -0.0290799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.13452691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27161666
  PAW double counting   =     84737.73106203   -92171.46007172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.64548909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37980171 eV

  energy without entropy =    -1006.37980171  energy(sigma->0) =    -1006.37980171


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4357
    SETDIJ:  cpu time      1.8394: real time      1.8437
    TRIAL :  cpu time      1.7415: real time      1.7460
    CORREC:  cpu time      2.7149: real time      2.7213
    CHARGE:  cpu time      0.1706: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      6.9021: real time      6.9190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6843038E-05  ( 0.1723584E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1739577 magnetization      -0.0290766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.18579512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27477276
  PAW double counting   =     84737.64437520   -92171.37148694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.59928177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37980855 eV

  energy without entropy =    -1006.37980855  energy(sigma->0) =    -1006.37980855


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8394: real time      1.8437
    TRIAL :  cpu time      1.7906: real time      1.7951
    CORREC:  cpu time      2.6372: real time      2.6435
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      6.8674: real time      6.8840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6370392E-05  ( 0.2447695E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1740818 magnetization      -0.0290732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.23412530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27774288
  PAW double counting   =     84737.56291611   -92171.28813544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.55582050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37981492 eV

  energy without entropy =    -1006.37981492  energy(sigma->0) =    -1006.37981492


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5076: real time      0.5088
    SETDIJ:  cpu time      1.8900: real time      1.8945
    TRIAL :  cpu time      1.7098: real time      1.7141
    CORREC:  cpu time      2.7193: real time      2.7258
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      6.9784: real time      6.9953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5797148E-05  ( 0.7991343E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1741929 magnetization      -0.0290699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.27983865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28054795
  PAW double counting   =     84737.48605232   -92171.20936645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.51482322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37982072 eV

  energy without entropy =    -1006.37982072  energy(sigma->0) =    -1006.37982072


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4873
    SETDIJ:  cpu time      1.8726: real time      1.8770
    TRIAL :  cpu time      1.7790: real time      1.7835
    CORREC:  cpu time     12.6208: real time     12.6518
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time     16.9038: real time     16.9454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5232883E-05  (-0.4360654E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1748369 magnetization      -0.0290483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.32317778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28320361
  PAW double counting   =     84737.41328243   -92171.13467775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.47606379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37982595 eV

  energy without entropy =    -1006.37982595  energy(sigma->0) =    -1006.37982595


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.9140: real time      1.9186
    TRIAL :  cpu time      1.7250: real time      1.7294
    CORREC:  cpu time      3.1397: real time      3.1474
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.3704: real time      7.3888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2716764E-04  (-0.7327614E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1749913 magnetization      -0.0290331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.59100587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29959695
  PAW double counting   =     84736.96363981   -92170.67244253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.23724880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37985312 eV

  energy without entropy =    -1006.37985312  energy(sigma->0) =    -1006.37985312


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.9340: real time      1.9386
    TRIAL :  cpu time      1.7150: real time      1.7194
    CORREC:  cpu time      3.1488: real time      3.1565
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.3822: real time      7.4005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086654E-04  (-0.3718354E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1750084 magnetization      -0.0290261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.71691986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30722325
  PAW double counting   =     84736.74858737   -92170.44945904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.12690304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37986399 eV

  energy without entropy =    -1006.37986399  energy(sigma->0) =    -1006.37986399


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4837
    SETDIJ:  cpu time      1.8269: real time      1.8312
    TRIAL :  cpu time      1.7180: real time      1.7224
    CORREC:  cpu time      3.1321: real time      3.1398
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.3002: real time      7.3184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4375397E-05  (-0.2460790E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1749999 magnetization      -0.0290232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.77769669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31089288
  PAW double counting   =     84736.64014118   -92170.33616303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.07465002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37986836 eV

  energy without entropy =    -1006.37986836  energy(sigma->0) =    -1006.37986836


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4310: real time      0.4320
    SETDIJ:  cpu time      1.8380: real time      1.8423
    TRIAL :  cpu time      1.8119: real time      1.8165
    CORREC:  cpu time      3.1519: real time      3.1597
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.3928: real time      7.4111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2166620E-05  (-0.6141811E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1749430 magnetization      -0.0290088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.80069640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31228831
  PAW double counting   =     84736.59656540   -92170.29032847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.05530670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37987053 eV

  energy without entropy =    -1006.37987053  energy(sigma->0) =    -1006.37987053


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4475
    SETDIJ:  cpu time      1.8676: real time      1.8720
    TRIAL :  cpu time      1.9442: real time      1.9504
    CORREC:  cpu time      3.3053: real time      3.3134
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.7123: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7995492E-05  (-0.2643763E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1749019 magnetization      -0.0290055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.91107945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31898552
  PAW double counting   =     84736.38568426   -92170.06846533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.96261085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37987852 eV

  energy without entropy =    -1006.37987852  energy(sigma->0) =    -1006.37987852


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4486
    SETDIJ:  cpu time      1.8276: real time      1.8329
    TRIAL :  cpu time      1.8116: real time      1.8168
    CORREC:  cpu time      3.1911: real time      3.2006
    CHARGE:  cpu time      0.1716: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.4502: real time      7.4721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2508168E-05  (-0.1102127E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1744466 magnetization      -0.0289767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63927.93193228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32024236
  PAW double counting   =     84736.34243421   -92170.02274687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.94548578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37988103 eV

  energy without entropy =    -1006.37988103  energy(sigma->0) =    -1006.37988103


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4837: real time      0.4849
    SETDIJ:  cpu time      1.8503: real time      1.8554
    TRIAL :  cpu time      1.7573: real time      1.7626
    CORREC:  cpu time      3.1985: real time      3.2076
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.4462: real time      7.4677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1258384E-04  (-0.2191813E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1743714 magnetization      -0.0289752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.12517812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33198989
  PAW double counting   =     84735.91933537   -92169.57326327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.79038482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37989362 eV

  energy without entropy =    -1006.37989362  energy(sigma->0) =    -1006.37989362


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4306
    SETDIJ:  cpu time      1.8634: real time      1.8708
    TRIAL :  cpu time      1.7520: real time      1.7569
    CORREC:  cpu time      3.2361: real time      3.2457
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.4542: real time      7.4785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2114262E-05  (-0.2678886E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1740170 magnetization      -0.0289658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.13282200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33246895
  PAW double counting   =     84735.89130075   -92169.54267771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.78577304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37989573 eV

  energy without entropy =    -1006.37989573  energy(sigma->0) =    -1006.37989573


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8748: real time      1.8800
    TRIAL :  cpu time      1.7792: real time      1.7846
    CORREC:  cpu time      3.1192: real time      3.1281
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3701: real time      7.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3639827E-05  (-0.1560706E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1738990 magnetization      -0.0289649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.17090816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33481797
  PAW double counting   =     84735.75909416   -92169.39915536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.76135532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37989937 eV

  energy without entropy =    -1006.37989937  energy(sigma->0) =    -1006.37989937


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4267
    SETDIJ:  cpu time      1.8445: real time      1.8495
    TRIAL :  cpu time      1.7357: real time      1.7409
    CORREC:  cpu time      3.1506: real time      3.1595
    CHARGE:  cpu time      0.1464: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.3034: real time      7.3247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538385E-05  (-0.3989710E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1732814 magnetization      -0.0289481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.18444850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33565137
  PAW double counting   =     84735.71309802   -92169.34930017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.75250895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990091 eV

  energy without entropy =    -1006.37990091  energy(sigma->0) =    -1006.37990091


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4818
    SETDIJ:  cpu time      1.8511: real time      1.8563
    TRIAL :  cpu time      1.7301: real time      1.7354
    CORREC:  cpu time      3.2045: real time      3.2136
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.4146: real time      7.4362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5921494E-05  (-0.8945211E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1732397 magnetization      -0.0289488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.25037606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33979318
  PAW double counting   =     84735.47382069   -92169.08864164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.71211033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990683 eV

  energy without entropy =    -1006.37990683  energy(sigma->0) =    -1006.37990683


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4414
    SETDIJ:  cpu time      1.8481: real time      1.8533
    TRIAL :  cpu time      1.8689: real time      1.8745
    CORREC:  cpu time      3.1901: real time      3.1992
    CHARGE:  cpu time      0.1537: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.5023: real time      7.5242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7207127E-06  (-0.6339634E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1731066 magnetization      -0.0289446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.26168503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34040052
  PAW double counting   =     84735.45306758   -92169.06781456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.70148338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990755 eV

  energy without entropy =    -1006.37990755  energy(sigma->0) =    -1006.37990755


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4457
    SETDIJ:  cpu time      1.8239: real time      1.8289
    TRIAL :  cpu time      1.8111: real time      1.8164
    CORREC:  cpu time      3.1697: real time      3.1790
    CHARGE:  cpu time      0.1700: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      7.4200: real time      7.4417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5369657E-06  (-0.4388842E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1730761 magnetization      -0.0289420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.26912980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34098261
  PAW double counting   =     84735.40590508   -92169.01424293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.70103039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990809 eV

  energy without entropy =    -1006.37990809  energy(sigma->0) =    -1006.37990809


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4884: real time      0.4896
    SETDIJ:  cpu time      1.8539: real time      1.8590
    TRIAL :  cpu time      1.7369: real time      1.7422
    CORREC:  cpu time      3.1784: real time      3.1875
    CHARGE:  cpu time      0.1608: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.4194: real time      7.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2610032E-06  (-0.4503377E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1729852 magnetization      -0.0289414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.27906610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34151256
  PAW double counting   =     84735.39036680   -92168.99897891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.69135001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990835 eV

  energy without entropy =    -1006.37990835  energy(sigma->0) =    -1006.37990835


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4994: real time      0.5010
    SETDIJ:  cpu time      1.8610: real time      1.8661
    TRIAL :  cpu time      1.7184: real time      1.7234
    CORREC:  cpu time      3.2043: real time      3.2137
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4349: real time      7.4570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4017056E-06  (-0.2879103E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1729655 magnetization      -0.0289399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.28291829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34184841
  PAW double counting   =     84735.35727735   -92168.96131353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.69241002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990875 eV

  energy without entropy =    -1006.37990875  energy(sigma->0) =    -1006.37990875


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.8315: real time      1.8367
    TRIAL :  cpu time      1.7051: real time      1.7104
    CORREC:  cpu time      3.1869: real time      3.1959
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3056: real time      7.3267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051667E-06  (-0.3296339E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1729040 magnetization      -0.0289389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.28995040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34222636
  PAW double counting   =     84735.34619739   -92168.95048563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.68550391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990886 eV

  energy without entropy =    -1006.37990886  energy(sigma->0) =    -1006.37990886


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4649
    SETDIJ:  cpu time      1.8404: real time      1.8453
    TRIAL :  cpu time      1.7868: real time      1.7921
    CORREC:  cpu time      3.1323: real time      3.1412
    CHARGE:  cpu time      0.1581: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.3823: real time      7.4039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2500310E-06  (-0.2728976E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1728648 magnetization      -0.0289381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.29580198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34261563
  PAW double counting   =     84735.32054757   -92168.92232881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.68254885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990911 eV

  energy without entropy =    -1006.37990911  energy(sigma->0) =    -1006.37990911


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4454
    SETDIJ:  cpu time      1.8318: real time      1.8369
    TRIAL :  cpu time      1.7179: real time      1.7231
    CORREC:  cpu time      3.1647: real time      3.1741
    CHARGE:  cpu time      0.1477: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3073: real time      7.3289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1608423E-06  (-0.3132792E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1728067 magnetization      -0.0289376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.30239437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34301053
  PAW double counting   =     84735.30154301   -92168.90226404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.67741172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990927 eV

  energy without entropy =    -1006.37990927  energy(sigma->0) =    -1006.37990927


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4869
    SETDIJ:  cpu time      1.9081: real time      1.9134
    TRIAL :  cpu time      1.7103: real time      1.7155
    CORREC:  cpu time      3.1817: real time      3.1908
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.4324: real time      7.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2642482E-06  (-0.2507110E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1727754 magnetization      -0.0289374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.30792778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34338236
  PAW double counting   =     84735.27578452   -92168.87404982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.67470614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990953 eV

  energy without entropy =    -1006.37990953  energy(sigma->0) =    -1006.37990953


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5055: real time      0.5072
    SETDIJ:  cpu time      1.8322: real time      1.8374
    TRIAL :  cpu time      1.7655: real time      1.7717
    CORREC:  cpu time      3.1733: real time      3.1810
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.4275: real time      7.4490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1656445E-06  (-0.3081387E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1727158 magnetization      -0.0289373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.31475005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34378161
  PAW double counting   =     84735.25822168   -92168.85584179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.66892848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990970 eV

  energy without entropy =    -1006.37990970  energy(sigma->0) =    -1006.37990970


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4399
    SETDIJ:  cpu time      1.9214: real time      1.9259
    TRIAL :  cpu time      1.7133: real time      1.7177
    CORREC:  cpu time      3.1755: real time      3.1833
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3882: real time      7.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2943852E-06  (-0.1903819E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1726991 magnetization      -0.0289382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.31950823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34412133
  PAW double counting   =     84735.23177772   -92168.82657196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.66733617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37990999 eV

  energy without entropy =    -1006.37990999  energy(sigma->0) =    -1006.37990999


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      2.0089: real time      2.0137
    TRIAL :  cpu time      1.7193: real time      1.7237
    CORREC:  cpu time      3.1406: real time      3.1483
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.4797: real time      7.4982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9161886E-07  (-0.2097814E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1726580 magnetization      -0.0289384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.32543532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34445194
  PAW double counting   =     84735.22051011   -92168.81533390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.66171025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37991008 eV

  energy without entropy =    -1006.37991008  energy(sigma->0) =    -1006.37991008


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4774
    SETDIJ:  cpu time      1.8529: real time      1.8572
    TRIAL :  cpu time      1.8020: real time      1.8066
    CORREC:  cpu time      3.1695: real time      3.1773
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.4532: real time      7.4717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479202E-06  (-0.1552786E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1726357 magnetization      -0.0289390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.32894670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34469675
  PAW double counting   =     84735.20302201   -92168.79594844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.66034118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37991023 eV

  energy without entropy =    -1006.37991023  energy(sigma->0) =    -1006.37991023


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4984: real time      0.4996
    SETDIJ:  cpu time      1.8583: real time      1.8639
    TRIAL :  cpu time      1.7108: real time      1.7159
    CORREC:  cpu time      3.1612: real time      3.1702
    CHARGE:  cpu time      0.1413: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.3709: real time      7.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5376933E-07  (-0.1503832E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1726039 magnetization      -0.0289392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.33325069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34494914
  PAW double counting   =     84735.19225938   -92168.78464401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.65683143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37991028 eV

  energy without entropy =    -1006.37991028  energy(sigma->0) =    -1006.37991028


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4518
    SETDIJ:  cpu time      1.8578: real time      1.8629
    TRIAL :  cpu time      1.7760: real time      1.7909
    CORREC:  cpu time      3.1304: real time      3.1392
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3526: real time      7.3837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5905167E-07  (-0.1245774E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725785 magnetization      -0.0289396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.33643197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34515685
  PAW double counting   =     84735.17982824   -92168.77093703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.65513376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37991034 eV

  energy without entropy =    -1006.37991034  energy(sigma->0) =    -1006.37991034


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.8817: real time      1.8869
    TRIAL :  cpu time      1.7234: real time      1.7286
    CORREC:  cpu time      3.1643: real time      3.1734
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3335: real time      7.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820445E-07  (-0.1138238E-06)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725513 magnetization      -0.0289400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.33969285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34535665
  PAW double counting   =     84735.17018573   -92168.76046287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.65290435
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37991036 eV

  energy without entropy =    -1006.37991036  energy(sigma->0) =    -1006.37991036


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      1.8545: real time      1.8594
    TRIAL :  cpu time      1.7943: real time      1.7997
    CORREC:  cpu time      3.1842: real time      3.1934
    EDDIAG:  cpu time      0.5020: real time      0.5036
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.9099: real time      7.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5500624E-08  (-0.9931231E-07)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725267 magnetization      -0.0289404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.01695180
  Ewald energy   TEWEN  =     -5844.43618607
  -Hartree energ DENC   =    -63928.34239165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34552865
  PAW double counting   =     84735.16098345   -92168.75026258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.65137557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37991037 eV

  energy without entropy =    -1006.37991037  energy(sigma->0) =    -1006.37991037


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


  average scaling for gradient   1.2213


 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 -86.5530       2 -52.8078       3 -52.0594       4 -52.4852       5 -53.3481
       6 -52.1454       7 -52.2703       8 -53.2141       9 -53.4653      10-104.5550
      11-105.3489      12-105.1197      13-105.1277      14-104.7137      15-105.0885
      16-104.4577      17-105.2129      18-105.5265      19-105.7970      20-104.5962
      21-106.0649      22-105.0389      23-104.4778      24 -85.6488      25 -85.5391
      26 -85.1267      27 -85.1214      28 -85.3728      29 -85.4092      30 -85.6424
      31 -84.2744      32 -85.0921      33 -84.9236      34 -84.3732      35 -84.8596
      36 -85.4132      37 -85.0902      38-124.8495      39-125.7614      40-124.0703
      41-125.3144      42-124.2530      43-124.2689      44-125.2165      45-125.5409
      46-125.4338      47-125.0256      48-125.5656      49-125.2443      50-125.2018
      51-125.5734      52-125.3203      53-124.5763      54-124.8382      55-125.8594
      56-122.6150      57-125.7884      58-124.6182      59-126.7808      60-123.6011
      61-123.6396      62-126.5749      63-123.8341      64-125.1676      65-122.3510
      66-123.7996      67-124.5658      68-122.4777      69-126.6504      70-125.8324
      71-125.7993      72-125.2225      73-125.7876      74-124.5279      75-123.8726
      76-125.0125      77-126.2386      78-125.0765      79-125.0565      80-125.5276
      81-125.0264      82-125.0703      83-125.3157      84-123.5029      85-125.9940
      86-123.5425      87-125.8221      88-123.8302      89-124.5208      90-125.5795
      91-126.2528      92-124.5750      93-124.7997      94-125.5085      95-125.3295
      96-125.1532      97-125.4461      98-125.3455      99-125.5093     100-124.5650
     101-124.9635     102-124.9958     103-125.1653     104-124.9857     105-125.6342
     106-125.4040     107-125.0737     108-124.7304     109-125.2667
 
 
 
 E-fermi :   1.2227     XC(G=0):  -6.8455     alpha+bet : -6.3280

 Fermi energy:         1.2227188170

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4156      1.00000
      2    -139.2949      1.00000
      3    -139.1585      1.00000
      4    -138.7430      1.00000
      5    -138.4254      1.00000
      6    -138.2064      1.00000
      7    -138.0783      1.00000
      8    -137.9937      1.00000
      9    -113.8569      1.00000
     10    -106.8892      1.00000
     11    -106.6225      1.00000
     12    -106.3511      1.00000
     13    -106.1717      1.00000
     14    -106.0358      1.00000
     15    -105.9515      1.00000
     16    -105.9443      1.00000
     17    -105.9128      1.00000
     18    -105.8621      1.00000
     19    -105.5358      1.00000
     20    -105.4180      1.00000
     21    -105.3783      1.00000
     22    -105.3023      1.00000
     23    -105.2812      1.00000
     24     -93.6545      1.00000
     25     -93.6370      1.00000
     26     -93.6109      1.00000
     27     -93.5422      1.00000
     28     -93.5258      1.00000
     29     -93.4691      1.00000
     30     -93.4144      1.00000
     31     -93.3785      1.00000
     32     -93.3343      1.00000
     33     -92.9943      1.00000
     34     -92.9690      1.00000
     35     -92.9107      1.00000
     36     -92.6849      1.00000
     37     -92.6449      1.00000
     38     -92.5925      1.00000
     39     -92.4793      1.00000
     40     -92.4118      1.00000
     41     -92.3684      1.00000
     42     -92.3476      1.00000
     43     -92.3008      1.00000
     44     -92.2647      1.00000
     45     -92.2316      1.00000
     46     -92.2077      1.00000
     47     -92.1542      1.00000
     48     -69.7912      1.00000
     49     -69.7791      1.00000
     50     -69.6881      1.00000
     51     -66.6318      1.00000
     52     -66.6186      1.00000
     53     -66.6043      1.00000
     54     -66.3670      1.00000
     55     -66.3474      1.00000
     56     -66.3381      1.00000
     57     -66.1107      1.00000
     58     -66.0854      1.00000
     59     -66.0430      1.00000
     60     -65.9319      1.00000
     61     -65.8972      1.00000
     62     -65.8736      1.00000
     63     -65.7946      1.00000
     64     -65.7738      1.00000
     65     -65.7270      1.00000
     66     -65.7147      1.00000
     67     -65.7145      1.00000
     68     -65.6823      1.00000
     69     -65.6805      1.00000
     70     -65.6623      1.00000
     71     -65.6588      1.00000
     72     -65.6439      1.00000
     73     -65.6402      1.00000
     74     -65.6187      1.00000
     75     -65.5978      1.00000
     76     -65.5822      1.00000
     77     -65.5560      1.00000
     78     -65.3049      1.00000
     79     -65.2790      1.00000
     80     -65.2077      1.00000
     81     -65.1990      1.00000
     82     -65.1525      1.00000
     83     -65.1384      1.00000
     84     -65.1250      1.00000
     85     -65.0869      1.00000
     86     -65.0861      1.00000
     87     -65.0660      1.00000
     88     -65.0540      1.00000
     89     -65.0436      1.00000
     90     -65.0118      1.00000
     91     -64.9586      1.00000
     92     -64.9468      1.00000
     93     -25.4748      1.00000
     94     -25.3685      1.00000
     95     -25.2307      1.00000
     96     -24.5681      1.00000
     97     -24.5476      1.00000
     98     -24.5325      1.00000
     99     -24.4693      1.00000
    100     -24.3789      1.00000
    101     -24.2906      1.00000
    102     -24.2497      1.00000
    103     -24.1768      1.00000
    104     -24.0850      1.00000
    105     -23.7217      1.00000
    106     -23.5988      1.00000
    107     -23.2496      1.00000
    108     -22.8950      1.00000
    109     -22.8689      1.00000
    110     -22.7895      1.00000
    111     -22.7371      1.00000
    112     -22.6590      1.00000
    113     -22.6252      1.00000
    114     -22.4714      1.00000
    115     -22.4299      1.00000
    116     -22.4006      1.00000
    117     -22.3730      1.00000
    118     -22.3114      1.00000
    119     -22.2590      1.00000
    120     -22.2383      1.00000
    121     -22.1602      1.00000
    122     -22.1572      1.00000
    123     -22.1380      1.00000
    124     -22.1136      1.00000
    125     -22.0947      1.00000
    126     -22.0479      1.00000
    127     -21.9779      1.00000
    128     -21.9473      1.00000
    129     -21.9278      1.00000
    130     -21.9101      1.00000
    131     -21.8995      1.00000
    132     -21.8666      1.00000
    133     -21.8476      1.00000
    134     -21.7903      1.00000
    135     -21.7611      1.00000
    136     -21.7548      1.00000
    137     -21.6988      1.00000
    138     -21.6768      1.00000
    139     -21.6397      1.00000
    140     -21.6124      1.00000
    141     -21.5509      1.00000
    142     -21.5110      1.00000
    143     -21.4322      1.00000
    144     -21.3130      1.00000
    145     -21.2658      1.00000
    146     -21.2327      1.00000
    147     -21.2145      1.00000
    148     -21.1767      1.00000
    149     -21.1209      1.00000
    150     -21.0656      1.00000
    151     -20.7206      1.00000
    152     -20.6683      1.00000
    153     -20.5432      1.00000
    154     -20.4974      1.00000
    155     -20.4282      1.00000
    156     -20.2164      1.00000
    157     -20.1665      1.00000
    158     -20.1302      1.00000
    159     -20.0727      1.00000
    160     -19.8702      1.00000
    161     -19.8073      1.00000
    162     -18.6949      1.00000
    163     -18.5619      1.00000
    164     -18.4141      1.00000
    165     -13.8645      1.00000
    166     -13.4987      1.00000
    167     -13.3933      1.00000
    168     -12.7359      1.00000
    169     -12.5291      1.00000
    170     -12.3825      1.00000
    171     -12.2446      1.00000
    172     -11.7070      1.00000
    173     -11.6033      1.00000
    174     -11.5538      1.00000
    175     -11.4986      1.00000
    176     -11.2921      1.00000
    177     -11.1269      1.00000
    178     -10.9132      1.00000
    179     -10.7574      1.00000
    180     -10.5799      1.00000
    181     -10.4644      1.00000
    182     -10.4144      1.00000
    183     -10.1605      1.00000
    184     -10.1297      1.00000
    185     -10.0559      1.00000
    186     -10.0074      1.00000
    187      -9.9289      1.00000
    188      -9.8538      1.00000
    189      -9.8014      1.00000
    190      -9.7227      1.00000
    191      -9.6608      1.00000
    192      -9.6072      1.00000
    193      -9.5852      1.00000
    194      -9.4753      1.00000
    195      -9.4080      1.00000
    196      -9.3844      1.00000
    197      -9.3124      1.00000
    198      -9.1941      1.00000
    199      -9.1591      1.00000
    200      -9.1300      1.00000
    201      -9.0638      1.00000
    202      -9.0154      1.00000
    203      -8.9962      1.00000
    204      -8.9397      1.00000
    205      -8.8683      1.00000
    206      -8.7736      1.00000
    207      -8.7342      1.00000
    208      -8.6756      1.00000
    209      -8.6412      1.00000
    210      -8.6019      1.00000
    211      -8.5553      1.00000
    212      -8.5350      1.00000
    213      -8.4840      1.00000
    214      -8.4267      1.00000
    215      -8.3835      1.00000
    216      -8.3311      1.00000
    217      -8.1989      1.00000
    218      -8.1585      1.00000
    219      -7.9225      1.00000
    220      -7.8556      1.00000
    221      -7.7107      1.00000
    222      -7.6699      1.00000
    223      -7.6548      1.00000
    224      -7.5083      1.00000
    225      -7.3872      1.00000
    226      -7.3218      1.00000
    227      -7.2373      1.00000
    228      -7.1738      1.00000
    229      -7.0023      1.00000
    230      -6.9063      1.00000
    231      -6.8586      1.00000
    232      -6.8413      1.00000
    233      -6.8063      1.00000
    234      -6.7985      1.00000
    235      -6.6972      1.00000
    236      -6.6703      1.00000
    237      -6.6223      1.00000
    238      -6.5519      1.00000
    239      -6.5446      1.00000
    240      -6.5267      1.00000
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    242      -6.4287      1.00000
    243      -6.4165      1.00000
    244      -6.3781      1.00000
    245      -6.3575      1.00000
    246      -6.3364      1.00000
    247      -6.3106      1.00000
    248      -6.2842      1.00000
    249      -6.2728      1.00000
    250      -6.2569      1.00000
    251      -6.2399      1.00000
    252      -6.2154      1.00000
    253      -6.1672      1.00000
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    255      -6.1228      1.00000
    256      -6.0917      1.00000
    257      -6.0700      1.00000
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    259      -5.9956      1.00000
    260      -5.9665      1.00000
    261      -5.9318      1.00000
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    263      -5.8228      1.00000
    264      -5.7655      1.00000
    265      -5.7332      1.00000
    266      -5.7029      1.00000
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    280      -5.1911      1.00000
    281      -5.1448      1.00000
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    283      -5.1215      1.00000
    284      -5.0959      1.00000
    285      -5.0514      1.00000
    286      -5.0137      1.00000
    287      -4.9942      1.00000
    288      -4.9798      1.00000
    289      -4.9255      1.00000
    290      -4.9114      1.00000
    291      -4.8811      1.00000
    292      -4.8622      1.00000
    293      -4.8451      1.00000
    294      -4.7960      1.00000
    295      -4.7816      1.00000
    296      -4.7623      1.00000
    297      -4.7202      1.00000
    298      -4.7080      1.00000
    299      -4.6522      1.00000
    300      -4.6436      1.00000
    301      -4.6099      1.00000
    302      -4.5868      1.00000
    303      -4.5439      1.00000
    304      -4.5337      1.00000
    305      -4.4927      1.00000
    306      -4.4897      1.00000
    307      -4.4582      1.00000
    308      -4.4528      1.00000
    309      -4.4193      1.00000
    310      -4.3840      1.00000
    311      -4.3679      1.00000
    312      -4.3604      1.00000
    313      -4.3444      1.00000
    314      -4.3195      1.00000
    315      -4.2937      1.00000
    316      -4.2751      1.00000
    317      -4.2217      1.00000
    318      -4.1965      1.00000
    319      -4.1288      1.00000
    320      -4.1116      1.00000
    321      -4.0958      1.00000
    322      -4.0736      1.00000
    323      -4.0545      1.00000
    324      -4.0454      1.00000
    325      -4.0111      1.00000
    326      -4.0065      1.00000
    327      -3.9785      1.00000
    328      -3.9554      1.00000
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    330      -3.9025      1.00000
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    336      -3.7946      1.00000
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    350      -3.4117      1.00000
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    360      -3.1121      1.00000
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    363      -3.0034      1.00000
    364      -2.9538      1.00000
    365      -2.9422      1.00000
    366      -2.9343      1.00000
    367      -2.8908      1.00000
    368      -2.8328      1.00000
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    370      -2.7622      1.00000
    371      -2.7084      1.00000
    372      -2.6579      1.00000
    373      -2.5478      1.00000
    374      -2.4401      1.00000
    375      -2.3718      1.00000
    376      -2.2687      1.00000
    377      -2.1643      1.00000
    378      -2.1042      1.00000
    379      -2.0354      1.00000
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    381      -0.4152      1.00000
    382      -0.3554      1.00000
    383      -0.2960      1.00000
    384      -0.2071      1.00000
    385      -0.0215      1.00000
    386       2.2606      0.00000
    387       3.7540      0.00000
    388       4.3909      0.00000
    389       4.7158      0.00000
    390       4.8277      0.00000
    391       5.0174      0.00000
    392       5.0407      0.00000
    393       5.0548      0.00000
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    395       5.3951      0.00000
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    415       6.7809      0.00000
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    417       6.8464      0.00000
    418       6.8574      0.00000
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    421       6.9527      0.00000
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    520       9.9074      0.00000
 Fermi energy:         1.2227188170

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4154      1.00000
      2    -139.2946      1.00000
      3    -139.1585      1.00000
      4    -138.7430      1.00000
      5    -138.4255      1.00000
      6    -138.2061      1.00000
      7    -138.0783      1.00000
      8    -137.9936      1.00000
      9    -113.8987      1.00000
     10    -106.8892      1.00000
     11    -106.6225      1.00000
     12    -106.3512      1.00000
     13    -106.1717      1.00000
     14    -106.0360      1.00000
     15    -105.9514      1.00000
     16    -105.9443      1.00000
     17    -105.9126      1.00000
     18    -105.8621      1.00000
     19    -105.5358      1.00000
     20    -105.4180      1.00000
     21    -105.3783      1.00000
     22    -105.3023      1.00000
     23    -105.2812      1.00000
     24     -93.6542      1.00000
     25     -93.6366      1.00000
     26     -93.6106      1.00000
     27     -93.5421      1.00000
     28     -93.5257      1.00000
     29     -93.4690      1.00000
     30     -93.4145      1.00000
     31     -93.3786      1.00000
     32     -93.3344      1.00000
     33     -92.9943      1.00000
     34     -92.9690      1.00000
     35     -92.9107      1.00000
     36     -92.6849      1.00000
     37     -92.6449      1.00000
     38     -92.5925      1.00000
     39     -92.4791      1.00000
     40     -92.4115      1.00000
     41     -92.3680      1.00000
     42     -92.3475      1.00000
     43     -92.3008      1.00000
     44     -92.2647      1.00000
     45     -92.2316      1.00000
     46     -92.2076      1.00000
     47     -92.1543      1.00000
     48     -69.8717      1.00000
     49     -69.8207      1.00000
     50     -69.7347      1.00000
     51     -66.6318      1.00000
     52     -66.6186      1.00000
     53     -66.6043      1.00000
     54     -66.3670      1.00000
     55     -66.3475      1.00000
     56     -66.3381      1.00000
     57     -66.1107      1.00000
     58     -66.0855      1.00000
     59     -66.0431      1.00000
     60     -65.9319      1.00000
     61     -65.8972      1.00000
     62     -65.8736      1.00000
     63     -65.7946      1.00000
     64     -65.7746      1.00000
     65     -65.7271      1.00000
     66     -65.7147      1.00000
     67     -65.7145      1.00000
     68     -65.6822      1.00000
     69     -65.6803      1.00000
     70     -65.6624      1.00000
     71     -65.6587      1.00000
     72     -65.6438      1.00000
     73     -65.6402      1.00000
     74     -65.6187      1.00000
     75     -65.5978      1.00000
     76     -65.5818      1.00000
     77     -65.5560      1.00000
     78     -65.3049      1.00000
     79     -65.2790      1.00000
     80     -65.2077      1.00000
     81     -65.1990      1.00000
     82     -65.1525      1.00000
     83     -65.1384      1.00000
     84     -65.1250      1.00000
     85     -65.0869      1.00000
     86     -65.0860      1.00000
     87     -65.0660      1.00000
     88     -65.0540      1.00000
     89     -65.0435      1.00000
     90     -65.0119      1.00000
     91     -64.9586      1.00000
     92     -64.9468      1.00000
     93     -25.4759      1.00000
     94     -25.3712      1.00000
     95     -25.2307      1.00000
     96     -24.5712      1.00000
     97     -24.5485      1.00000
     98     -24.5341      1.00000
     99     -24.4762      1.00000
    100     -24.3807      1.00000
    101     -24.2907      1.00000
    102     -24.2525      1.00000
    103     -24.1817      1.00000
    104     -24.0854      1.00000
    105     -23.7219      1.00000
    106     -23.5988      1.00000
    107     -23.2512      1.00000
    108     -22.8996      1.00000
    109     -22.8744      1.00000
    110     -22.7913      1.00000
    111     -22.7454      1.00000
    112     -22.6599      1.00000
    113     -22.6287      1.00000
    114     -22.4791      1.00000
    115     -22.4314      1.00000
    116     -22.4034      1.00000
    117     -22.3752      1.00000
    118     -22.3124      1.00000
    119     -22.2649      1.00000
    120     -22.2410      1.00000
    121     -22.1666      1.00000
    122     -22.1596      1.00000
    123     -22.1435      1.00000
    124     -22.1142      1.00000
    125     -22.0967      1.00000
    126     -22.0482      1.00000
    127     -21.9784      1.00000
    128     -21.9489      1.00000
    129     -21.9387      1.00000
    130     -21.9180      1.00000
    131     -21.9025      1.00000
    132     -21.8691      1.00000
    133     -21.8632      1.00000
    134     -21.7911      1.00000
    135     -21.7635      1.00000
    136     -21.7579      1.00000
    137     -21.6996      1.00000
    138     -21.6946      1.00000
    139     -21.6398      1.00000
    140     -21.6131      1.00000
    141     -21.5513      1.00000
    142     -21.5111      1.00000
    143     -21.4490      1.00000
    144     -21.3194      1.00000
    145     -21.3115      1.00000
    146     -21.2663      1.00000
    147     -21.2321      1.00000
    148     -21.1771      1.00000
    149     -21.1210      1.00000
    150     -21.0658      1.00000
    151     -20.7215      1.00000
    152     -20.6858      1.00000
    153     -20.5545      1.00000
    154     -20.5002      1.00000
    155     -20.4286      1.00000
    156     -20.2170      1.00000
    157     -20.1725      1.00000
    158     -20.1303      1.00000
    159     -20.0944      1.00000
    160     -19.8705      1.00000
    161     -19.8091      1.00000
    162     -18.6984      1.00000
    163     -18.5619      1.00000
    164     -18.4147      1.00000
    165     -13.8657      1.00000
    166     -13.4998      1.00000
    167     -13.3950      1.00000
    168     -12.7397      1.00000
    169     -12.5318      1.00000
    170     -12.3828      1.00000
    171     -12.2464      1.00000
    172     -11.7081      1.00000
    173     -11.6050      1.00000
    174     -11.5562      1.00000
    175     -11.5013      1.00000
    176     -11.2935      1.00000
    177     -11.1277      1.00000
    178     -10.9147      1.00000
    179     -10.7577      1.00000
    180     -10.5820      1.00000
    181     -10.4664      1.00000
    182     -10.4166      1.00000
    183     -10.1617      1.00000
    184     -10.1349      1.00000
    185     -10.0596      1.00000
    186     -10.0096      1.00000
    187      -9.9305      1.00000
    188      -9.8552      1.00000
    189      -9.8032      1.00000
    190      -9.7264      1.00000
    191      -9.6623      1.00000
    192      -9.6113      1.00000
    193      -9.5869      1.00000
    194      -9.4759      1.00000
    195      -9.4105      1.00000
    196      -9.3870      1.00000
    197      -9.3146      1.00000
    198      -9.1968      1.00000
    199      -9.1600      1.00000
    200      -9.1319      1.00000
    201      -9.0654      1.00000
    202      -9.0178      1.00000
    203      -8.9972      1.00000
    204      -8.9417      1.00000
    205      -8.8739      1.00000
    206      -8.7772      1.00000
    207      -8.7389      1.00000
    208      -8.6795      1.00000
    209      -8.6429      1.00000
    210      -8.6039      1.00000
    211      -8.5560      1.00000
    212      -8.5370      1.00000
    213      -8.4847      1.00000
    214      -8.4276      1.00000
    215      -8.3837      1.00000
    216      -8.3357      1.00000
    217      -8.2073      1.00000
    218      -8.1594      1.00000
    219      -7.9248      1.00000
    220      -7.8771      1.00000
    221      -7.7137      1.00000
    222      -7.6768      1.00000
    223      -7.6554      1.00000
    224      -7.5110      1.00000
    225      -7.3879      1.00000
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    230      -6.9090      1.00000
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    232      -6.8494      1.00000
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    234      -6.8065      1.00000
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    236      -6.6951      1.00000
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    240      -6.5296      1.00000
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    242      -6.4345      1.00000
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    250      -6.2622      1.00000
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    255      -6.1262      1.00000
    256      -6.1041      1.00000
    257      -6.0834      1.00000
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    259      -6.0005      1.00000
    260      -5.9706      1.00000
    261      -5.9352      1.00000
    262      -5.8904      1.00000
    263      -5.8384      1.00000
    264      -5.7717      1.00000
    265      -5.7370      1.00000
    266      -5.7048      1.00000
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    453       7.8374      0.00000
    454       7.8883      0.00000
    455       7.9046      0.00000
    456       7.9372      0.00000
    457       7.9477      0.00000
    458       7.9670      0.00000
    459       8.0096      0.00000
    460       8.0136      0.00000
    461       8.0683      0.00000
    462       8.0916      0.00000
    463       8.1103      0.00000
    464       8.1358      0.00000
    465       8.1746      0.00000
    466       8.2002      0.00000
    467       8.2088      0.00000
    468       8.2208      0.00000
    469       8.2685      0.00000
    470       8.3199      0.00000
    471       8.3287      0.00000
    472       8.3746      0.00000
    473       8.3919      0.00000
    474       8.4011      0.00000
    475       8.4517      0.00000
    476       8.4697      0.00000
    477       8.5077      0.00000
    478       8.5114      0.00000
    479       8.5555      0.00000
    480       8.5619      0.00000
    481       8.6382      0.00000
    482       8.6861      0.00000
    483       8.7111      0.00000
    484       8.7405      0.00000
    485       8.7517      0.00000
    486       8.7888      0.00000
    487       8.7951      0.00000
    488       8.8317      0.00000
    489       8.9127      0.00000
    490       8.9303      0.00000
    491       8.9641      0.00000
    492       8.9872      0.00000
    493       9.0344      0.00000
    494       9.0571      0.00000
    495       9.1042      0.00000
    496       9.1350      0.00000
    497       9.1567      0.00000
    498       9.1739      0.00000
    499       9.1936      0.00000
    500       9.2194      0.00000
    501       9.2749      0.00000
    502       9.2970      0.00000
    503       9.3387      0.00000
    504       9.3540      0.00000
    505       9.3756      0.00000
    506       9.4108      0.00000
    507       9.4435      0.00000
    508       9.4595      0.00000
    509       9.4795      0.00000
    510       9.5319      0.00000
    511       9.5801      0.00000
    512       9.6075      0.00000
    513       9.6391      0.00000
    514       9.6718      0.00000
    515       9.7115      0.00000
    516       9.7890      0.00000
    517       9.8114      0.00000
    518       9.8276      0.00000
    519       9.8599      0.00000
    520       9.9021      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
-79.917  16.021 -16.307  -0.012   0.023   0.013  -0.011   0.019
 16.021   3.750  -6.496   0.002  -0.006  -0.002   0.003  -0.004
-16.307  -6.496  15.862  -0.019  -0.020   0.029  -0.010  -0.011
 -0.012   0.002  -0.019 -73.189   0.009  -0.006 -63.819   0.012
  0.023  -0.006  -0.020   0.009 -73.121   0.005   0.012 -63.760
  0.013  -0.002   0.029  -0.006   0.005 -73.170  -0.011  -0.002
 -0.011   0.003  -0.010 -63.819   0.012  -0.011 -55.699   0.014
  0.019  -0.004  -0.011   0.012 -63.760  -0.002   0.014 -55.646
  0.013  -0.003   0.016  -0.011  -0.002 -63.795  -0.014  -0.007
 -0.015  -0.001   0.027   8.612  -0.037   0.054   5.051  -0.042
  0.014   0.001   0.029  -0.037   8.619   0.061  -0.042   5.054
  0.020   0.003  -0.042   0.054   0.061   8.549   0.061   0.068
 -0.010  -0.030   0.034  -0.003   0.008  -0.017  -0.005   0.007
  0.012   0.020  -0.026   0.033  -0.004   0.008   0.030  -0.002
  0.035  -0.010   0.008   0.001   0.047   0.000  -0.000   0.043
  0.000  -0.032   0.037   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.017  -0.021  -0.012  -0.005   0.002  -0.013  -0.005
 -0.039   0.014   0.069  -0.002  -0.005   0.007  -0.002  -0.003
  0.022  -0.010  -0.044  -0.025   0.006  -0.005  -0.021   0.006
 -0.042   0.007   0.025  -0.001  -0.030   0.000  -0.001  -0.026
 -0.050   0.016   0.073  -0.005  -0.004  -0.020  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.082   0.039  -0.016   0.027   0.004  -0.015   0.027   0.003
 -0.054  -0.027   0.011  -0.006  -0.020   0.004  -0.007  -0.019
  0.041   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.010
  0.094   0.042  -0.018   0.004   0.029  -0.009   0.003   0.029
 -0.046  -0.024   0.011   0.020  -0.002   0.025   0.021  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.026   0.012   0.005
  0.003   0.001   0.000  -0.020  -0.023   0.022  -0.014  -0.016
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.007  -0.012  -0.004   0.018  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.003  -0.006   0.013  -0.019  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.031  -0.019   0.046  -0.034  -0.018
 -0.006   0.002  -0.005   0.032   0.042  -0.048   0.037   0.046
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.008  -0.002  -0.006   0.023  -0.003  -0.030   0.025   0.001
  0.002   0.003   0.002   0.001   0.020  -0.015  -0.001   0.028
  0.005   0.000   0.004   0.002  -0.024   0.028   0.006  -0.027
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.956  16.042 -16.295  -0.004   0.031   0.001  -0.003   0.029
 16.042   3.726  -6.572  -0.002  -0.010   0.005  -0.003  -0.011
-16.295  -6.572  15.435   0.001   0.012  -0.005   0.001   0.001
 -0.004  -0.002   0.001 -73.248   0.035  -0.030 -63.862   0.030
  0.031  -0.010   0.012   0.035 -73.155  -0.010   0.030 -63.783
  0.001   0.005  -0.005  -0.030  -0.010 -73.180  -0.027  -0.009
 -0.003  -0.003   0.001 -63.862   0.030  -0.027 -55.734   0.026
  0.029  -0.011   0.001   0.030 -63.783  -0.009   0.026 -55.666
  0.000   0.005  -0.001  -0.027  -0.009 -63.804  -0.023  -0.008
  0.010   0.007  -0.013   8.599   0.016  -0.010   5.028   0.011
  0.048   0.012  -0.054   0.016   8.631   0.001   0.011   5.054
 -0.021  -0.012   0.029  -0.010   0.001   8.624  -0.004   0.006
 -0.035   0.003  -0.027  -0.005  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.036   0.001  -0.000   0.030   0.000
  0.036  -0.004  -0.004   0.001   0.041   0.002   0.001   0.036
 -0.013  -0.002  -0.022  -0.000  -0.006   0.035   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.000  -0.004  -0.005  -0.001
  0.014  -0.008   0.048   0.009   0.007  -0.014   0.009   0.005
 -0.026   0.008  -0.031  -0.034  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.016   0.001  -0.029  -0.006   0.001  -0.030
 -0.007  -0.006   0.049   0.007   0.011  -0.042   0.005   0.010
 -0.023   0.006  -0.031  -0.007  -0.004   0.011  -0.004  -0.003
 -0.000   0.021  -0.013  -0.014  -0.012   0.030  -0.014  -0.012
  0.016  -0.014   0.011   0.033   0.010  -0.012   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.019   0.022  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.012  -0.013   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.009  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.005  -0.025
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.193  -0.001  -0.009  -0.193   0.054   0.010   0.207  -0.058  -0.001  -0.007   0.003   0.152  -0.103   0.016   0.159
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.009   0.001   2.257   0.169  -0.248  -0.294  -0.181   0.265   0.009   0.005  -0.007  -0.003  -0.033   0.011   0.045
  0.001  -0.193   0.002   0.169   2.280  -0.275  -0.181  -0.315   0.293   0.005   0.010  -0.008   0.038  -0.010   0.034   0.011
  0.001   0.054  -0.002  -0.248  -0.275   2.574   0.265   0.293  -0.632  -0.007  -0.008   0.018  -0.123   0.040  -0.036  -0.101
  0.000   0.010  -0.001  -0.294  -0.181   0.265   0.337   0.193  -0.283  -0.009  -0.005   0.007   0.003   0.035  -0.012  -0.049
 -0.001   0.207  -0.002  -0.181  -0.315   0.293   0.193   0.357  -0.313  -0.005  -0.010   0.008  -0.042   0.011  -0.038  -0.012
 -0.001  -0.058   0.002   0.265   0.293  -0.632  -0.283  -0.313   0.699   0.007   0.008  -0.018   0.134  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.009   0.005  -0.007  -0.009  -0.005   0.007   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.005   0.010  -0.008  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.007   0.008  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.152  -0.000  -0.003   0.038  -0.123   0.003  -0.042   0.134  -0.001   0.001  -0.004   1.974   0.018  -0.001  -0.024
 -0.000  -0.103   0.000  -0.033  -0.010   0.040   0.035   0.011  -0.044  -0.000  -0.000   0.001   0.018   1.990   0.001   0.021
 -0.000   0.016  -0.000   0.011   0.034  -0.036  -0.012  -0.038   0.039   0.000   0.002  -0.001  -0.001   0.001   1.996  -0.006
  0.000   0.159  -0.000   0.045   0.011  -0.101  -0.049  -0.012   0.110   0.002  -0.000  -0.003  -0.024   0.021  -0.006   1.974
 -0.000  -0.096   0.000  -0.104  -0.022   0.038   0.114   0.024  -0.041  -0.004  -0.001   0.001   0.014  -0.016  -0.001   0.020
  0.000  -0.012  -0.000  -0.021  -0.016   0.034   0.023   0.017  -0.037  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.005   0.000   0.014   0.013  -0.015  -0.015  -0.015   0.017   0.000   0.000  -0.000  -0.000  -0.008   0.000  -0.001
  0.000  -0.010  -0.000  -0.009  -0.005   0.014   0.010   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.019   0.033   0.016   0.021  -0.036  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.018  -0.007  -0.010   0.020   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.018   0.009   0.009  -0.015  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.001
 -0.001   0.002   0.000   0.012   0.013  -0.017  -0.009  -0.010   0.015   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.008   0.010  -0.014  -0.008  -0.010   0.012   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.756   0.001   0.176   0.339  -0.317  -0.192  -0.369   0.346   0.005   0.010  -0.010   0.131  -0.102   0.026   0.134
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.176  -0.000  -0.051  -0.067   0.070   0.056   0.076  -0.080  -0.001  -0.002   0.002  -0.056   0.062  -0.018  -0.023
  0.000   0.339  -0.001  -0.067  -0.141   0.123   0.076   0.154  -0.138  -0.002  -0.004   0.004  -0.034   0.046   0.039  -0.068
 -0.001  -0.317   0.001   0.070   0.123  -0.145  -0.080  -0.138   0.163   0.002   0.004  -0.004   0.070  -0.030   0.035   0.090
 -0.000  -0.192   0.001   0.056   0.076  -0.080  -0.061  -0.086   0.092   0.002   0.003  -0.003   0.061  -0.067   0.020   0.025
 -0.000  -0.369   0.001   0.076   0.154  -0.138  -0.086  -0.169   0.154   0.003   0.005  -0.005   0.037  -0.051  -0.043   0.074
  0.001   0.346  -0.001  -0.080  -0.138   0.163   0.092   0.154  -0.183  -0.003  -0.004   0.005  -0.077   0.033  -0.038  -0.098
  0.000   0.005  -0.000  -0.001  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.004  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.131  -0.001  -0.056  -0.034   0.070   0.061   0.037  -0.077  -0.002  -0.001   0.003  -0.015   0.015  -0.002  -0.019
 -0.000  -0.102   0.001   0.062   0.046  -0.030  -0.067  -0.051   0.033   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.026  -0.000  -0.018   0.039   0.035   0.020  -0.043  -0.038  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.134  -0.001  -0.023  -0.068   0.090   0.025   0.074  -0.098  -0.001  -0.003   0.003  -0.019   0.016  -0.002  -0.015
 -0.000  -0.081   0.001   0.002   0.023  -0.067  -0.003  -0.025   0.073  -0.000   0.001  -0.003   0.011  -0.009   0.001   0.011
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0078: real time      0.0079
    FORNL :  cpu time      0.2867: real time      0.2876
    STRESS:  cpu time      2.6447: real time      2.6523
    FORCOR:  cpu time      0.3925: real time      0.3934
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.01695  1030.01695  1030.01695
  Ewald    1619.08862  1819.02011 -9282.89450  -254.52434  -785.06830 -1771.39562
  Hartree 24386.21507 24553.23283 14988.89703  -230.15699  -754.91228 -1636.03065
  E(xc)   -4579.21365 -4579.80461 -4579.53869     0.45851     0.00597     0.25005
  Local  -41434.45092-41792.48697-21124.66644   471.74105  1542.50026  3403.62016
  n-local   431.08559   437.17774   423.23815    -3.40385    -0.68151    -3.11663
  augment  3756.87926  3755.34815  3756.35019     2.52787    -0.45008     1.25526
  Kinetic 14790.33959 14777.50723 14788.47119    13.38533    -1.28145     5.32444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03950     0.01143    -0.12613     0.02758     0.11260    -0.09298
  in kB      -0.02847     0.00824    -0.09093     0.01988     0.08118    -0.06704
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.33
      direct lattice vectors                 reciprocal lattice vectors
    13.867221582  0.037092295  0.071100808     0.072004966  0.041337614 -0.000592558
    -6.902993078 12.024163796  0.000770986    -0.000220548  0.083039271 -0.000305620
     0.081275011  0.049195314 13.308107923    -0.000384686 -0.000225664  0.075145345

  length of vectors
    13.867453464 13.864769346 13.308447028     0.083029300  0.083040126  0.075146669


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.205E+03 -.204E+03 0.296E+03   -.209E+03 0.206E+03 -.287E+03   0.388E+01 -.194E+01 -.886E+01
   0.191E+02 -.175E+03 -.321E+03   -.851E+01 0.176E+03 0.320E+03   -.106E+02 -.944E+00 0.573E+00
   -.439E+02 -.335E+03 -.356E+03   0.485E+02 0.344E+03 0.358E+03   -.456E+01 -.814E+01 -.184E+01
   -.244E+03 0.271E+02 -.308E+03   0.238E+03 -.355E+02 0.311E+03   0.584E+01 0.832E+01 -.247E+01
   -.368E+03 0.110E+03 -.430E+03   0.356E+03 -.110E+03 0.428E+03   0.113E+02 0.442E+00 0.153E+01
   0.269E+03 -.164E+02 0.233E+03   -.279E+03 0.167E+02 -.236E+03   0.930E+01 -.242E+00 0.265E+01
   0.364E+03 -.284E+03 0.350E+03   -.372E+03 0.285E+03 -.351E+03   0.874E+01 -.461E+00 0.120E+01
   0.190E+03 0.245E+03 0.264E+03   -.184E+03 -.235E+03 -.260E+03   -.600E+01 -.969E+01 -.330E+01
   -.120E+03 0.557E+03 0.362E+03   0.123E+03 -.551E+03 -.360E+03   -.307E+01 -.551E+01 -.204E+01
   -.188E+03 -.195E+03 -.154E+03   0.182E+03 0.203E+03 0.155E+03   0.570E+01 -.805E+01 -.101E+01
   0.254E+03 0.723E+02 -.235E+03   -.250E+03 -.726E+02 0.238E+03   -.386E+01 0.289E+00 -.270E+01
   -.887E+02 -.287E+03 0.183E+03   0.934E+02 0.283E+03 -.187E+03   -.471E+01 0.403E+01 0.345E+01
   0.355E+03 0.233E+02 -.311E+03   -.353E+03 -.290E+02 0.315E+03   -.120E+01 0.575E+01 -.318E+01
   0.654E+02 -.171E+03 0.200E+03   -.770E+02 0.172E+03 -.204E+03   0.116E+02 -.922E+00 0.407E+01
   -.456E+03 -.280E+03 0.312E+03   0.468E+03 0.278E+03 -.319E+03   -.117E+02 0.208E+01 0.625E+01
   0.147E+03 -.121E+03 0.235E+03   -.157E+03 0.125E+03 -.240E+03   0.103E+02 -.437E+01 0.460E+01
   0.409E+03 -.430E+02 0.334E+03   -.410E+03 0.485E+02 -.337E+03   0.156E+01 -.544E+01 0.214E+01
   0.193E+03 -.821E+02 -.980E+02   -.197E+03 0.768E+02 0.102E+03   0.369E+01 0.534E+01 -.363E+01
   -.976E+02 0.222E+03 -.139E+03   0.963E+02 -.219E+03 0.139E+03   0.124E+01 -.342E+01 0.638E-01
   -.860E+00 -.189E+03 -.251E+03   0.296E+01 0.199E+03 0.257E+03   -.213E+01 -.992E+01 -.604E+01
   0.109E+03 0.176E+03 0.189E+03   -.108E+03 -.176E+03 -.189E+03   -.109E+01 0.607E+00 -.546E-02
   -.219E+03 0.263E+02 0.133E+03   0.218E+03 -.218E+02 -.133E+03   0.106E+01 -.448E+01 0.607E+00
   -.250E+02 -.296E+03 -.328E+03   0.257E+02 0.306E+03 0.334E+03   -.645E+00 -.107E+02 -.564E+01
   -.110E+02 0.123E+03 0.858E+02   0.999E+01 -.117E+03 -.822E+02   0.107E+01 -.654E+01 -.377E+01
   -.100E+03 -.808E+01 -.727E+02   0.986E+02 0.115E+02 0.697E+02   0.173E+01 -.352E+01 0.324E+01
   -.153E+02 -.736E+02 0.747E+02   0.138E+02 0.750E+02 -.734E+02   0.149E+01 -.146E+01 -.142E+01
   0.618E+02 0.225E+03 0.109E+03   -.656E+02 -.224E+03 -.108E+03   0.395E+01 -.974E+00 -.144E+01
   -.343E+02 0.872E+02 0.963E+02   0.360E+02 -.819E+02 -.938E+02   -.178E+01 -.554E+01 -.254E+01
   -.103E+03 0.393E+02 -.111E+03   0.977E+02 -.368E+02 0.107E+03   0.538E+01 -.266E+01 0.329E+01
   -.168E+03 0.480E+02 -.142E+03   0.163E+03 -.439E+02 0.138E+03   0.550E+01 -.424E+01 0.349E+01
   0.889E+02 -.281E+01 0.980E+02   -.886E+02 0.248E+01 -.977E+02   -.209E+00 0.373E+00 -.348E+00
   -.151E+03 -.915E+01 0.465E+02   0.151E+03 0.598E+01 -.442E+02   0.847E-01 0.335E+01 -.244E+01
   0.110E+03 0.978E+02 -.996E+02   -.110E+03 -.999E+02 0.973E+02   0.389E+00 0.220E+01 0.235E+01
   0.580E+02 -.676E+02 -.869E+02   -.583E+02 0.686E+02 0.868E+02   0.250E+00 -.103E+01 0.104E+00
   0.134E+02 0.992E+02 -.593E+02   -.952E+01 -.985E+02 0.578E+02   -.407E+01 -.643E+00 0.164E+01
   -.174E+03 -.164E+03 0.118E+03   0.174E+03 0.159E+03 -.115E+03   0.182E+00 0.512E+01 -.321E+01
   0.139E+03 0.112E+03 -.101E+03   -.137E+03 -.114E+03 0.994E+02   -.265E+01 0.189E+01 0.194E+01
   -.153E+03 0.135E+03 -.297E+03   0.170E+03 -.118E+03 0.323E+03   -.164E+02 -.174E+02 -.266E+02
   0.936E+01 0.205E+03 -.374E+03   -.118E+01 -.201E+03 0.405E+03   -.821E+01 -.474E+01 -.310E+02
   0.111E+03 -.199E+03 -.287E+03   -.121E+03 0.214E+03 0.296E+03   0.102E+02 -.149E+02 -.937E+01
   -.143E+03 0.226E+01 0.308E+03   0.141E+03 0.250E+02 -.332E+03   0.223E+01 -.273E+02 0.246E+02
   0.207E+03 -.215E+03 0.348E+03   -.216E+03 0.233E+03 -.364E+03   0.913E+01 -.186E+02 0.158E+02
   0.976E+02 -.193E+03 -.418E+03   -.111E+03 0.209E+03 0.431E+03   0.131E+02 -.154E+02 -.128E+02
   -.170E+03 -.129E+02 0.297E+03   0.167E+03 0.394E+02 -.320E+03   0.326E+01 -.265E+02 0.235E+02
   -.861E+02 -.203E+03 -.194E+03   0.628E+02 0.218E+03 0.209E+03   0.234E+02 -.156E+02 -.141E+02
   0.144E+03 -.137E+03 0.183E+03   -.169E+03 0.128E+03 -.191E+03   0.250E+02 0.926E+01 0.822E+01
   -.134E+03 -.403E+02 0.509E+03   0.132E+03 0.548E+02 -.526E+03   0.169E+01 -.145E+02 0.175E+02
   0.165E+02 0.159E+03 -.369E+03   -.809E+01 -.148E+03 0.398E+03   -.840E+01 -.107E+02 -.288E+02
   0.278E+02 0.115E+03 0.409E+03   -.299E+02 -.944E+02 -.436E+03   0.209E+01 -.206E+02 0.268E+02
   0.451E+02 0.125E+03 -.314E+03   -.653E+02 -.109E+03 0.339E+03   0.203E+02 -.156E+02 -.252E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.331E+03   0.129E+02 0.129E+01 0.294E+02
   -.261E+00 0.778E+02 -.371E+03   -.192E+02 -.602E+02 0.396E+03   0.194E+02 -.175E+02 -.258E+02
   0.751E+02 0.166E+03 0.324E+03   -.554E+02 -.172E+03 -.351E+03   -.198E+02 0.549E+01 0.271E+02
   0.194E+03 0.455E+02 -.269E+03   -.194E+03 -.677E+02 0.289E+03   -.385E-01 0.223E+02 -.196E+02
   -.159E+03 -.805E+02 0.404E+03   0.144E+03 0.796E+02 -.434E+03   0.146E+02 0.900E+00 0.298E+02
   -.259E+03 -.406E+03 0.111E+03   0.269E+03 0.426E+03 -.117E+03   -.956E+01 -.196E+02 0.630E+01
   0.633E+02 -.392E+03 0.476E+02   -.497E+02 0.410E+03 -.704E+02   -.136E+02 -.187E+02 0.229E+02
   0.340E+03 0.288E+02 -.925E+02   -.367E+03 -.878E+01 0.950E+02   0.269E+02 -.201E+02 -.252E+01
   -.219E+03 0.283E+03 0.464E+01   0.240E+03 -.315E+03 -.984E+01   -.210E+02 0.321E+02 0.523E+01
   -.123E+03 -.494E+03 0.756E+01   0.126E+03 0.519E+03 -.101E+02   -.331E+01 -.253E+02 0.256E+01
   0.488E+03 -.135E+03 -.105E+03   -.511E+03 0.147E+03 0.112E+03   0.236E+02 -.128E+02 -.640E+01
   -.195E+03 0.243E+03 0.125E+02   0.216E+03 -.274E+03 -.169E+02   -.205E+02 0.312E+02 0.439E+01
   0.475E+03 -.181E+03 0.205E+02   -.499E+03 0.191E+03 -.181E+02   0.241E+02 -.103E+02 -.239E+01
   -.157E+03 0.387E+03 -.235E+02   0.156E+03 -.422E+03 0.176E+02   0.104E+01 0.356E+02 0.589E+01
   0.210E+03 -.402E+03 -.161E+02   -.220E+03 0.420E+03 0.163E+02   0.104E+02 -.188E+02 -.119E+00
   -.442E+03 0.628E+02 -.154E+03   0.466E+03 -.691E+02 0.164E+03   -.242E+02 0.628E+01 -.105E+02
   0.300E+03 -.242E+03 0.357E+02   -.297E+03 0.274E+03 -.254E+02   -.328E+01 -.315E+02 -.103E+02
   0.200E+03 -.380E+03 -.226E+02   -.211E+03 0.399E+03 0.237E+02   0.117E+02 -.192E+02 -.109E+01
   -.338E+03 -.127E+03 -.636E+02   0.371E+03 0.134E+03 0.812E+02   -.331E+02 -.728E+01 -.177E+02
   -.430E+03 0.104E+03 -.214E+03   0.460E+03 -.916E+02 0.221E+03   -.302E+02 -.128E+02 -.734E+01
   0.192E+03 0.397E+03 0.177E+03   -.221E+03 -.416E+03 -.185E+03   0.285E+02 0.191E+02 0.893E+01
   0.209E+03 0.294E+03 0.111E+03   -.241E+03 -.305E+03 -.116E+03   0.324E+02 0.115E+02 0.422E+01
   0.396E+02 0.431E+03 0.187E+03   -.637E+02 -.452E+03 -.193E+03   0.242E+02 0.209E+02 0.599E+01
   -.583E+02 -.936E+02 -.351E+03   0.372E+02 0.976E+02 0.378E+03   0.212E+02 -.409E+01 -.268E+02
   -.103E+03 -.114E+03 -.493E+03   0.114E+03 0.118E+03 0.519E+03   -.112E+02 -.407E+01 -.264E+02
   0.197E+03 0.600E+02 -.350E+03   -.196E+03 -.831E+02 0.378E+03   -.101E+01 0.231E+02 -.277E+02
   0.167E+03 0.276E+03 0.263E+03   -.153E+03 -.295E+03 -.279E+03   -.135E+02 0.195E+02 0.164E+02
   -.165E+03 -.130E+03 0.300E+03   0.184E+03 0.117E+03 -.327E+03   -.199E+02 0.125E+02 0.263E+02
   0.243E+03 0.810E+02 -.370E+03   -.242E+03 -.105E+03 0.398E+03   -.876E+00 0.237E+02 -.278E+02
   0.589E+02 0.143E+03 0.283E+03   -.374E+02 -.153E+03 -.302E+03   -.215E+02 0.107E+02 0.187E+02
   0.108E+03 0.197E+02 -.310E+03   -.106E+03 -.416E+02 0.336E+03   -.258E+01 0.219E+02 -.261E+02
   -.119E+03 -.607E+01 0.297E+03   0.114E+03 0.294E+02 -.320E+03   0.546E+01 -.234E+02 0.226E+02
   -.242E+03 -.235E+03 0.409E+03   0.262E+03 0.221E+03 -.438E+03   -.198E+02 0.136E+02 0.283E+02
   -.114E+03 -.108E+03 -.534E+03   0.124E+03 0.105E+03 0.558E+03   -.957E+01 0.289E+01 -.243E+02
   0.169E+03 0.435E+03 0.349E+03   -.158E+03 -.454E+03 -.369E+03   -.104E+02 0.190E+02 0.199E+02
   0.128E+03 0.693E+02 0.489E+03   -.131E+03 -.783E+02 -.514E+03   0.379E+01 0.903E+01 0.259E+02
   -.243E+03 -.432E+02 -.346E+03   0.248E+03 0.239E+02 0.370E+03   -.569E+01 0.193E+02 -.240E+02
   0.254E+03 -.270E+02 0.563E+03   -.260E+03 0.199E+02 -.588E+03   0.570E+01 0.707E+01 0.256E+02
   0.473E+02 -.891E+02 0.364E+03   -.619E+02 0.746E+02 -.392E+03   0.147E+02 0.145E+02 0.277E+02
   -.929E+02 0.124E+03 -.247E+03   0.112E+03 -.109E+03 0.263E+03   -.194E+02 -.153E+02 -.164E+02
   -.356E+03 0.305E+01 -.387E+03   0.365E+03 -.218E+02 0.411E+03   -.963E+01 0.188E+02 -.240E+02
   0.134E+02 -.389E+02 0.808E+02   -.858E+01 0.299E+02 -.576E+02   -.485E+01 0.902E+01 -.233E+02
   0.285E+02 -.109E+02 -.635E+01   -.228E+02 0.203E+01 0.329E+01   -.571E+01 0.888E+01 0.308E+01
   0.191E+03 0.236E+03 0.251E+02   -.206E+03 -.246E+03 0.815E+00   0.148E+02 0.100E+02 -.260E+02
   -.236E+03 -.711E+02 -.864E+02   0.245E+03 0.753E+02 0.594E+02   -.830E+01 -.424E+01 0.270E+02
   0.245E+03 0.286E+03 0.396E+02   -.254E+03 -.290E+03 -.138E+02   0.833E+01 0.396E+01 -.260E+02
   0.143E+03 0.168E+03 0.840E+02   -.155E+03 -.177E+03 -.600E+02   0.118E+02 0.895E+01 -.241E+02
   -.248E+03 -.269E+02 0.709E+02   0.269E+03 0.297E+02 -.510E+02   -.214E+02 -.275E+01 -.200E+02
   -.374E+03 -.621E+02 -.932E+02   0.381E+03 0.646E+02 0.656E+02   -.762E+01 -.249E+01 0.277E+02
   0.888E+02 -.166E+03 -.300E+02   -.846E+02 0.159E+03 0.313E+02   -.417E+01 0.714E+01 -.121E+01
   0.135E+03 0.496E+02 -.735E+02   -.126E+03 -.506E+02 0.471E+02   -.836E+01 0.107E+01 0.265E+02
   -.204E+03 0.263E+03 -.405E+02   0.219E+03 -.275E+03 0.420E+02   -.148E+02 0.121E+02 -.149E+01
   0.319E+03 0.415E+02 -.741E+02   -.319E+03 -.424E+02 0.485E+02   0.237E+00 0.867E+00 0.257E+02
   0.848E+02 0.236E+02 -.292E+02   -.823E+02 -.241E+02 0.399E+01   -.246E+01 0.478E+00 0.252E+02
   -.140E+03 0.248E+03 -.351E+02   0.148E+03 -.271E+03 0.137E+02   -.835E+01 0.227E+02 0.214E+02
   -.297E+03 0.383E+03 -.501E+02   0.309E+03 -.398E+03 0.510E+02   -.126E+02 0.147E+02 -.856E+00
   -.136E+03 -.117E+03 0.191E+02   0.135E+03 0.114E+03 0.774E+01   0.949E+00 0.328E+01 -.269E+02
   -.532E+02 -.124E+03 -.759E+02   0.527E+02 0.128E+03 0.539E+02   0.447E+00 -.323E+01 0.221E+02
   -.173E+03 -.260E+03 0.225E+02   0.173E+03 0.258E+03 0.620E+01   -.320E+00 0.178E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.773E+01 0.197E+02 0.732E+01   -.227E-12 -.142E-11 0.160E-11   0.817E+01 -.197E+02 -.718E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17730      3.82512      3.44070         0.022944     -0.008220      0.022441
     -1.51430     10.52167     10.46718         0.024051     -0.011539     -0.002715
      5.37582      6.66431      6.07997         0.002695     -0.001232      0.005197
      1.74199      5.46633     10.38863        -0.000091     -0.012160      0.014308
      8.54658      1.54977      6.10110        -0.015769     -0.014905     -0.004169
     -1.42777     10.74488      7.30086         0.000374     -0.004206     -0.020570
      5.35795      6.62831      2.89034        -0.009131      0.019717     -0.003707
      1.54049      5.48243      7.27183        -0.000503     -0.019917     -0.026373
      8.50008      1.38486      2.98713        -0.024670     -0.032465      0.011687
     -1.41802      2.69231      1.58413         0.044956     -0.025955      0.018910
     -1.42905      5.42500     10.47630         0.001713      0.011921      0.003492
      2.98611      8.21549      7.16146        -0.014903     -0.030566      0.017143
      5.39860      1.53679      6.22401        -0.003986      0.006635      0.033633
     10.85254      0.19831     11.76049         0.035542      0.008841      0.000337
     10.01765      4.17949      2.78800         0.005893      0.097267     -0.038105
     -2.91218      8.12358      7.14070        -0.031527      0.030943     -0.012266
      4.10300      3.88816      2.80389        -0.012545      0.007481     -0.021253
      5.27369      9.39760      1.65683         0.013447      0.007209      0.040767
     -3.67854     11.91094      1.52482        -0.012818      0.024128      0.061208
      1.48002     10.82553     10.64017        -0.032041     -0.010256     -0.003103
      8.49195      9.31504     11.80191         0.004429      0.022754     -0.049258
      1.71100      2.76350     11.73014        -0.018652     -0.010854      0.004683
      8.41357      6.72144      6.22881         0.038951     -0.036580      0.045820
     -1.51416      5.34563      7.29760         0.026814     -0.015739      0.000611
      8.45067      9.31182      1.59990        -0.034419      0.036696      0.058987
     -3.78259     12.02549     11.69156        -0.048829      0.088297     -0.049755
      5.47195      1.14841      2.99913        -0.004192     -0.024041     -0.023505
      5.36968      9.46076     11.75366        -0.006454     -0.050624      0.049337
      3.10835      8.17917     10.40656        -0.015714     -0.015123      0.015975
     10.10712      4.11247      6.03979        -0.021978     -0.002488      0.009415
     -1.30079      2.65020     11.67259         0.055014      0.016967      0.005899
      1.57533     10.90782      7.37225        -0.027408      0.022752      0.009953
     -3.02823      7.97197     10.38782         0.002862      0.014432     -0.022035
      1.61077      2.53293      1.66001        -0.051917     -0.015785      0.005371
     10.86433      0.12002      1.70498         0.047354      0.013923      0.081043
      8.36150      6.73187      2.96109        -0.020441      0.026182      0.035439
      3.79380      4.09873      6.02556         0.000672     -0.031287      0.017194
     11.66684      1.26018      2.30370        -0.025653     -0.048798     -0.011467
     -2.25399      9.16317     11.04707        -0.008361      0.002027      0.007878
      0.21876      5.84643     10.66103        -0.020855      0.007998      0.020932
     -1.93344      6.65713      6.70545         0.011820     -0.007106     -0.021222
      1.81595      6.97107      6.81455        -0.002893     -0.010231     -0.006668
      7.07163      1.94614      6.48804         0.009447     -0.012848      0.014320
      4.89944     10.79200     11.23461        -0.025160      0.052431     -0.029809
      7.01290      9.66525      1.91412         0.007900     -0.001894     -0.000531
     -4.83746     10.92742     11.53614        -0.030058     -0.037409     -0.012581
      8.80444      2.89411      2.51755        -0.014989      0.023274      0.000560
      4.53879      5.30695      6.61595         0.007942     -0.001573      0.000203
      5.01383      2.44621      2.32987         0.022635     -0.030012      0.016552
      2.24181      9.23706     11.03059        -0.010095      0.003753      0.026364
      0.16318     10.84865      6.75733        -0.016481      0.006549     -0.005890
      9.26147      5.17907      6.66251        -0.026653      0.045302      0.013697
      0.10437      2.57991     11.06029        -0.037196      0.011530      0.009246
      2.16966      1.15295      2.05171         0.021808     -0.014336      0.030675
      6.96084      6.70650      2.33641         0.037776     -0.001466      0.011336
     11.50533      4.05967      2.04222        -0.035811      0.019461      0.011098
     -2.58313     11.73337     10.76325         0.016931     -0.000809     -0.007239
     -1.92820      4.00454     11.33406        -0.007855     -0.007048      0.009172
     -2.27468      4.16204      6.54729         0.019240     -0.000687      0.012161
      4.49916      7.93406      6.44356        -0.007626     -0.005664      0.017569
      4.84241      0.15081      7.05089        -0.000034     -0.025002      0.013658
      4.57761      8.29701     11.01001        -0.023920     -0.010159     -0.008023
      4.71386      8.00970      2.45188        -0.000356      0.005594     -0.011348
     -2.17320     11.98559      2.39640         0.012264      0.017670      0.005679
     -4.50839      7.97182      6.65308         0.029714      0.006829      0.013697
      2.35580      4.24236     11.17989         0.005561      0.015616      0.009103
      2.47948      3.63535      2.23930         0.023103      0.015470     -0.012680
      9.27020      0.08861     11.23650        -0.002186      0.008265      0.004153
      8.95277      8.15694      2.55607        -0.007109     -0.016745     -0.006860
      9.08905      0.26119      6.97511         0.023666      0.009412     -0.005327
      2.29342      4.31502      6.38220        -0.005627      0.008745      0.025215
     -4.50151      8.16074     10.74119        -0.001660      0.014990     -0.016775
      9.37253      0.28332      2.15420         0.034356      0.003049     -0.021827
      0.20665      2.66638      2.22388         0.034300      0.004613     -0.002237
     -0.14654     10.73012     11.20558         0.004241      0.009378      0.000067
     -2.50709      6.69441     11.01334        -0.005874      0.001200      0.011205
     -0.03667      5.04321      6.99008        -0.001714     -0.003107     -0.006903
      2.41960      9.82385      6.74241         0.008409     -0.011194     -0.023281
      4.29661      2.83340      6.68076         0.011907      0.001596     -0.010910
      6.81312      9.19335     11.38579         0.001482     -0.003798     -0.034060
      4.43771     10.80540      2.24704        -0.017326      0.026247     -0.007998
      2.58287      1.33120     11.23002         0.024919     -0.042161     -0.011389
      9.24792      5.70661      2.30615         0.036023     -0.064103      0.006664
      6.79841      6.60402      6.76364        -0.038800     -0.000026      0.008106
      6.96999      0.91252      2.63317        -0.015522      0.005163     -0.009923
     -2.07681      9.50593      6.56741         0.013231     -0.000139     -0.005258
      2.68094      6.77552     10.83748         0.005409      0.021537      0.023692
      4.72766      5.35238      2.18856         0.001100     -0.036653     -0.005708
     11.71347      1.57919     11.14474         0.010864      0.019179     -0.007595
     -4.47578     10.40308      1.85500        -0.002931     -0.005422     -0.013964
      9.65344      2.71325      6.50870         0.003862     -0.019642     -0.000885
     -1.19926      2.47144     13.17786        -0.002285     -0.001142     -0.050602
     -1.34528     10.42659      8.88814         0.004088     -0.007982      0.010731
     -1.79967      5.16456      8.76192         0.004963      0.017294      0.025083
      3.23095      8.27841      8.91620        -0.031208     -0.003634     -0.038820
      5.27800      1.19564      4.49396         0.018703     -0.016911     -0.055237
      5.12084      9.28150     13.23446         0.008993      0.011406     -0.049918
     -3.27263     12.05801     13.12687        -0.006556      0.019991     -0.007575
     10.22625      4.18465      4.55055         0.009964     -0.000169      0.008666
      5.46048      6.48588      4.47914         0.002405     -0.000514      0.031076
     -2.79630      7.99811      8.90470         0.019883     -0.002032      0.012647
      1.95195      5.23170      8.79474        -0.007387      0.005287     -0.024225
      3.89743      4.01162      4.53147         0.000087     -0.004280      0.010939
     10.90540      0.11856      0.19965         0.018939     -0.000343     -0.067337
      8.61078      8.80996      0.17544        -0.012943      0.003792     -0.062602
      8.79362      1.15967      4.55430        -0.000153     -0.009897      0.017086
      1.51710     10.80271      8.86681         0.007897     -0.008080      0.031184
      1.60214      2.64478      0.14450         0.000555     -0.043958      0.002923
      8.37867      6.68279      4.45016        -0.002834      0.010122     -0.090700
 -----------------------------------------------------------------------------------
    total drift:                                0.440066      0.004064      0.140385


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.37991037 eV

  energy  without entropy=    -1006.37991037  energy(sigma->0) =    -1006.37991037
 
 d Force = 0.3898915E-03[-0.843E-04, 0.864E-03]  d Energy = 0.3000762E-03 0.898E-04
 d Force = 0.2564052E+01[ 0.256E+01, 0.257E+01]  d Ewald  = 0.3020856E+01-0.457E+00


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


    POTLOK:  cpu time      2.2787: real time      2.2852


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


 stress matrix after NEB project (eV)
     -0.03950      0.02750     -0.09298
      0.02758      0.01143      0.11382
     -0.09262      0.11260     -0.12613
  FORCES: max atom, RMS     0.112500    0.040863
  FORCE total and by dimension    0.426622    0.097267
  Stress total and by dimension    0.248944    0.126126


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


    WAVPRE:  cpu time      0.0185: real time      0.0187
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43073.04 KBytes
  max/ min on nodes  :       1481.02        918.60

    ORTHCH:  cpu time      0.1651: real time      0.1655
    POTLOK:  cpu time      2.3524: real time      2.3587
    EDDIAG:  cpu time      0.4961: real time      0.4977
     LOOP+:  cpu time    375.1982: real time    376.2438


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.6648: real time      2.6723
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6721: real time      2.6796

 eigenvalue-minimisations  :  3010
 total energy-change (2. order) :-0.5902933E-04  (-0.1572021E-01)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725267 magnetization      -0.0289404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.83558011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40738787
  PAW double counting   =     84735.15316626   -92168.74159403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.26399815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37996939 eV

  energy without entropy =    -1006.37996939  energy(sigma->0) =    -1006.37996939


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




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


    TRIAL :  cpu time      2.9352: real time      2.9435
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9370: real time      2.9453

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.5013608E-03  (-0.5013618E-03)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725267 magnetization      -0.0289404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.83558011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40738787
  PAW double counting   =     84735.15316626   -92168.74159403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.26449951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38047075 eV

  energy without entropy =    -1006.38047075  energy(sigma->0) =    -1006.38047075


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




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


    TRIAL :  cpu time      3.2418: real time      3.2514
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2429: real time      3.2528

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.3574074E-04  (-0.3574040E-04)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725267 magnetization      -0.0289404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.83558011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40738787
  PAW double counting   =     84735.15316626   -92168.74159403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.26453525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38050649 eV

  energy without entropy =    -1006.38050649  energy(sigma->0) =    -1006.38050649


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0158: real time      3.0244
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0173: real time      3.0259

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.2681176E-05  (-0.2679987E-05)
 number of electron     771.0000125 magnetization      -1.0000000
 augmentation part      164.1725267 magnetization      -0.0289404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.83558011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40738787
  PAW double counting   =     84735.15316626   -92168.74159403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.26453793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38050917 eV

  energy without entropy =    -1006.38050917  energy(sigma->0) =    -1006.38050917


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1584: real time      3.1674
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      3.3070: real time      3.3163

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.5159964E-06  (-0.5172941E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1694491 magnetization      -0.0292648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.83558011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40738787
  PAW double counting   =     84735.15316626   -92168.74159403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.26453844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38050969 eV

  energy without entropy =    -1006.38050969  energy(sigma->0) =    -1006.38050969


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




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


    POTLOK:  cpu time      0.4206: real time      0.4216
    SETDIJ:  cpu time      1.7944: real time      1.7994
    TRIAL :  cpu time      1.8127: real time      1.8183
    CORREC:  cpu time      3.1599: real time      3.1690
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3259: real time      7.3470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2747485E-04  (-0.9971794E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1702689 magnetization      -0.0292965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63925.63666952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29351774
  PAW double counting   =     84737.57685682   -92171.11732529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.39751072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38048221 eV

  energy without entropy =    -1006.38048221  energy(sigma->0) =    -1006.38048221


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4286
    SETDIJ:  cpu time      1.8677: real time      1.8729
    TRIAL :  cpu time      1.7579: real time      1.7628
    CORREC:  cpu time     12.6322: real time     12.6686
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time     16.8242: real time     16.8729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8739618E-05  (-0.1166283E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1723779 magnetization      -0.0295121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63925.81653611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30145752
  PAW double counting   =     84737.68012040   -92171.29304750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.15313402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38049095 eV

  energy without entropy =    -1006.38049095  energy(sigma->0) =    -1006.38049095


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4280
    SETDIJ:  cpu time      1.8999: real time      1.9049
    TRIAL :  cpu time      1.8123: real time      1.8177
    CORREC:  cpu time      3.2700: real time      3.2797
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5479: real time      7.5701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798435E-04  (-0.8692822E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1730424 magnetization      -0.0295542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63926.66144244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35184091
  PAW double counting   =     84736.67358958   -92170.33019187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.31495388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38050894 eV

  energy without entropy =    -1006.38050894  energy(sigma->0) =    -1006.38050894


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.8471: real time      1.8522
    TRIAL :  cpu time      1.8197: real time      1.8253
    CORREC:  cpu time      3.2277: real time      3.2369
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4601: real time      7.4813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597348E-04  (-0.3984575E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1731338 magnetization      -0.0294647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.06855542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37961734
  PAW double counting   =     84735.76552704   -92169.36237454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.99538809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38052491 eV

  energy without entropy =    -1006.38052491  energy(sigma->0) =    -1006.38052491


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4289
    SETDIJ:  cpu time      1.8326: real time      1.8375
    TRIAL :  cpu time      1.9686: real time      1.9745
    CORREC:  cpu time      3.1668: real time      3.1762
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.5387: real time      7.5609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7675902E-05  (-0.2532763E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1734913 magnetization      -0.0293367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.13532947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38560337
  PAW double counting   =     84735.42001935   -92168.97270811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.97876648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053259 eV

  energy without entropy =    -1006.38053259  energy(sigma->0) =    -1006.38053259


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4280: real time      0.4291
    SETDIJ:  cpu time      1.8489: real time      1.8541
    TRIAL :  cpu time      1.7644: real time      1.7699
    CORREC:  cpu time      3.1867: real time      3.1957
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3677: real time      7.3890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139059E-05  (-0.2040927E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1738709 magnetization      -0.0292509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.17832889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38820207
  PAW double counting   =     84735.31689081   -92168.86740368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.94054378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053473 eV

  energy without entropy =    -1006.38053473  energy(sigma->0) =    -1006.38053473


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4265
    SETDIJ:  cpu time      1.8409: real time      1.8458
    TRIAL :  cpu time      1.8174: real time      1.8228
    CORREC:  cpu time      3.2309: real time      3.2402
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4529: real time      7.4747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4209869E-07  (-0.1523692E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1740653 magnetization      -0.0292108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.20894963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38909233
  PAW double counting   =     84735.35157788   -92168.92058289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.89232112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053468 eV

  energy without entropy =    -1006.38053468  energy(sigma->0) =    -1006.38053468


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8295: real time      1.8345
    TRIAL :  cpu time      1.8274: real time      1.8329
    CORREC:  cpu time      3.1610: real time      3.1699
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3805: real time      7.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1025706E-05  (-0.1509334E-05)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1738221 magnetization      -0.0292368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.20875553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38822209
  PAW double counting   =     84735.42812564   -92169.01138337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.87739125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053366 eV

  energy without entropy =    -1006.38053366  energy(sigma->0) =    -1006.38053366


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4352
    SETDIJ:  cpu time      1.8309: real time      1.8359
    TRIAL :  cpu time      1.8550: real time      1.8607
    CORREC:  cpu time      3.1627: real time      3.1717
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4213: real time      7.4430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8929055E-07  (-0.7243984E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1737014 magnetization      -0.0292507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.15722241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38532895
  PAW double counting   =     84735.47242382   -92169.04413516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.93757770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053375 eV

  energy without entropy =    -1006.38053375  energy(sigma->0) =    -1006.38053375


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4311
    SETDIJ:  cpu time      1.8583: real time      1.8635
    TRIAL :  cpu time      1.7680: real time      1.7733
    CORREC:  cpu time      3.1336: real time      3.1426
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3298: real time      7.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3736932E-06  (-0.5391864E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1735946 magnetization      -0.0292598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.13187047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38367288
  PAW double counting   =     84735.52005147   -92169.08974725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.96328876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053337 eV

  energy without entropy =    -1006.38053337  energy(sigma->0) =    -1006.38053337


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4317
    SETDIJ:  cpu time      1.8892: real time      1.8944
    TRIAL :  cpu time      1.8083: real time      1.8138
    CORREC:  cpu time      3.2552: real time      3.2645
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.5243: real time      7.5469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3162422E-06  (-0.4338958E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1734993 magnetization      -0.0292663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.11026575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38226198
  PAW double counting   =     84735.56018645   -92169.12812457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.98523992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053306 eV

  energy without entropy =    -1006.38053306  energy(sigma->0) =    -1006.38053306


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4433
    SETDIJ:  cpu time      1.9060: real time      1.9111
    TRIAL :  cpu time      1.8115: real time      1.8170
    CORREC:  cpu time      3.1941: real time      3.2031
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.4957: real time      7.5174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2508750E-06  (-0.3589557E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1734148 magnetization      -0.0292713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.09144605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38103305
  PAW double counting   =     84735.59488374   -92169.16130200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.00435031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053281 eV

  energy without entropy =    -1006.38053281  energy(sigma->0) =    -1006.38053281


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4218
    SETDIJ:  cpu time      1.8425: real time      1.8477
    TRIAL :  cpu time      1.8252: real time      1.8308
    CORREC:  cpu time      3.2273: real time      3.2365
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.4661: real time      7.4877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2028828E-06  (-0.3021830E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1733397 magnetization      -0.0292749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.07498790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37995897
  PAW double counting   =     84735.62500460   -92169.19011482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.02104221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053260 eV

  energy without entropy =    -1006.38053260  energy(sigma->0) =    -1006.38053260


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4352
    SETDIJ:  cpu time      1.8430: real time      1.8482
    TRIAL :  cpu time      1.7349: real time      1.7399
    CORREC:  cpu time      3.2304: real time      3.2399
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3827: real time      7.4045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1667067E-06  (-0.2582673E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1732726 magnetization      -0.0292777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.06050285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37901437
  PAW double counting   =     84735.65128387   -92169.21526878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.03570781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053244 eV

  energy without entropy =    -1006.38053244  energy(sigma->0) =    -1006.38053244


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4277
    SETDIJ:  cpu time      1.8484: real time      1.8536
    TRIAL :  cpu time      1.7677: real time      1.7732
    CORREC:  cpu time      3.2098: real time      3.2188
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3919: real time      7.4131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1374574E-06  (-0.2224743E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1732126 magnetization      -0.0292798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.04764273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37817682
  PAW double counting   =     84735.67433026   -92169.23733999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.04870541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053230 eV

  energy without entropy =    -1006.38053230  energy(sigma->0) =    -1006.38053230


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4313
    SETDIJ:  cpu time      1.8564: real time      1.8614
    TRIAL :  cpu time      1.8417: real time      1.8472
    CORREC:  cpu time      3.1809: real time      3.1902
    CHARGE:  cpu time      0.1384: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4486: real time      7.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1146691E-06  (-0.1925208E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1731592 magnetization      -0.0292816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.03619233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37743200
  PAW double counting   =     84735.69459811   -92169.25676080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.06025792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053219 eV

  energy without entropy =    -1006.38053219  energy(sigma->0) =    -1006.38053219


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4274
    SETDIJ:  cpu time      1.8454: real time      1.8505
    TRIAL :  cpu time      1.8742: real time      1.8798
    CORREC:  cpu time      3.2068: real time      3.2160
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4911: real time      7.5129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9738142E-07  (-0.1669244E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1731116 magnetization      -0.0292828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.02598772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37676911
  PAW double counting   =     84735.71243049   -92169.27385611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.07053661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053209 eV

  energy without entropy =    -1006.38053209  energy(sigma->0) =    -1006.38053209


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4245: real time      0.4259
    SETDIJ:  cpu time      1.8760: real time      1.8810
    TRIAL :  cpu time      1.7304: real time      1.7356
    CORREC:  cpu time      3.1572: real time      3.1664
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3263: real time      7.3479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8584175E-07  (-0.1461434E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1730690 magnetization      -0.0292837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.01689273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37617935
  PAW double counting   =     84735.72810315   -92169.28887923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.07969129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053200 eV

  energy without entropy =    -1006.38053200  energy(sigma->0) =    -1006.38053200


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4398
    SETDIJ:  cpu time      1.8547: real time      1.8598
    TRIAL :  cpu time      1.7338: real time      1.7391
    CORREC:  cpu time      3.2115: real time      3.2205
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.3773: real time      7.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8047209E-07  (-0.1301319E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1730305 magnetization      -0.0292843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.00873619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37565126
  PAW double counting   =     84735.74198345   -92169.30218274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.08789645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053192 eV

  energy without entropy =    -1006.38053192  energy(sigma->0) =    -1006.38053192


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4316
    SETDIJ:  cpu time      1.8659: real time      1.8711
    TRIAL :  cpu time      1.8085: real time      1.8140
    CORREC:  cpu time      3.2008: real time      3.2099
    CHARGE:  cpu time      0.1399: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4467: real time      7.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7399649E-07  (-0.1181206E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729949 magnetization      -0.0292847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63927.00131940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37517174
  PAW double counting   =     84735.75446058   -92169.31413910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.09535442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053185 eV

  energy without entropy =    -1006.38053185  energy(sigma->0) =    -1006.38053185


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4309: real time      0.4321
    SETDIJ:  cpu time      1.9067: real time      1.9120
    TRIAL :  cpu time      1.8164: real time      1.8219
    CORREC:  cpu time      3.1898: real time      3.1989
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4835: real time      7.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6082701E-07  (-0.1081187E-06)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729621 magnetization      -0.0292848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63926.99445045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37472835
  PAW double counting   =     84735.76588412   -92169.32507716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.10226540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053179 eV

  energy without entropy =    -1006.38053179  energy(sigma->0) =    -1006.38053179


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4273
    SETDIJ:  cpu time      1.8419: real time      1.8471
    TRIAL :  cpu time      1.7314: real time      1.7367
    CORREC:  cpu time      3.2195: real time      3.2288
    EDDIAG:  cpu time      0.4844: real time      0.4860
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.8419: real time      7.8647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4917092E-07  (-0.9976249E-07)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729315 magnetization      -0.0292849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.07359855
  Ewald energy   TEWEN  =     -5846.44979140
  -Hartree energ DENC   =    -63926.98805539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37431593
  PAW double counting   =     84735.77643714   -92169.33517630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.10870187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38053174 eV

  energy without entropy =    -1006.38053174  energy(sigma->0) =    -1006.38053174


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


  average scaling for gradient   0.4893


 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 -86.5519       2 -52.8063       3 -52.0581       4 -52.4852       5 -53.3478
       6 -52.1447       7 -52.2707       8 -53.2135       9 -53.4662      10-104.5564
      11-105.3479      12-105.1188      13-105.1278      14-104.7106      15-105.0882
      16-104.4574      17-105.2119      18-105.5279      19-105.7972      20-104.5944
      21-106.0624      22-105.0400      23-104.4792      24 -85.6482      25 -85.5391
      26 -85.1258      27 -85.1197      28 -85.3718      29 -85.4083      30 -85.6429
      31 -84.2727      32 -85.0923      33 -84.9220      34 -84.3746      35 -84.8593
      36 -85.4127      37 -85.0900      38-124.8492      39-125.7586      40-124.0693
      41-125.3132      42-124.2512      43-124.2678      44-125.2136      45-125.5406
      46-125.4304      47-125.0248      48-125.5635      49-125.2420      50-125.1997
      51-125.5726      52-125.3191      53-124.5757      54-124.8368      55-125.8584
      56-122.6149      57-125.7863      58-124.6155      59-126.7799      60-123.5994
      61-123.6386      62-126.5741      63-123.8338      64-125.1655      65-122.3510
      66-123.7996      67-124.5646      68-122.4737      69-126.6490      70-125.8309
      71-125.7983      72-125.2193      73-125.7880      74-124.5288      75-123.8699
      76-125.0100      77-126.2372      78-125.0751      79-125.0558      80-125.5253
      81-125.0259      82-125.0701      83-125.3139      84-123.5023      85-125.9929
      86-123.5409      87-125.8207      88-123.8287      89-124.5179      90-125.5785
      91-126.2525      92-124.5753      93-124.7974      94-125.5076      95-125.3274
      96-125.1521      97-125.4460      98-125.3433      99-125.5089     100-124.5639
     101-124.9618     102-124.9952     103-125.1637     104-124.9828     105-125.6314
     106-125.4043     107-125.0724     108-124.7312     109-125.2672
 
 
 
 E-fermi :   1.2229     XC(G=0):  -6.8457     alpha+bet : -6.3284

 Fermi energy:         1.2228682623

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4166      1.00000
      2    -139.2947      1.00000
      3    -139.1578      1.00000
      4    -138.7415      1.00000
      5    -138.4254      1.00000
      6    -138.2067      1.00000
      7    -138.0777      1.00000
      8    -137.9924      1.00000
      9    -113.8556      1.00000
     10    -106.8868      1.00000
     11    -106.6226      1.00000
     12    -106.3525      1.00000
     13    -106.1707      1.00000
     14    -106.0347      1.00000
     15    -105.9516      1.00000
     16    -105.9433      1.00000
     17    -105.9124      1.00000
     18    -105.8633      1.00000
     19    -105.5327      1.00000
     20    -105.4161      1.00000
     21    -105.3796      1.00000
     22    -105.3037      1.00000
     23    -105.2808      1.00000
     24     -93.6553      1.00000
     25     -93.6380      1.00000
     26     -93.6119      1.00000
     27     -93.5419      1.00000
     28     -93.5255      1.00000
     29     -93.4687      1.00000
     30     -93.4138      1.00000
     31     -93.3778      1.00000
     32     -93.3337      1.00000
     33     -92.9928      1.00000
     34     -92.9674      1.00000
     35     -92.9092      1.00000
     36     -92.6847      1.00000
     37     -92.6448      1.00000
     38     -92.5924      1.00000
     39     -92.4797      1.00000
     40     -92.4123      1.00000
     41     -92.3688      1.00000
     42     -92.3469      1.00000
     43     -92.3001      1.00000
     44     -92.2633      1.00000
     45     -92.2309      1.00000
     46     -92.2063      1.00000
     47     -92.1528      1.00000
     48     -69.7899      1.00000
     49     -69.7777      1.00000
     50     -69.6867      1.00000
     51     -66.6294      1.00000
     52     -66.6162      1.00000
     53     -66.6019      1.00000
     54     -66.3672      1.00000
     55     -66.3475      1.00000
     56     -66.3382      1.00000
     57     -66.1119      1.00000
     58     -66.0867      1.00000
     59     -66.0443      1.00000
     60     -65.9309      1.00000
     61     -65.8961      1.00000
     62     -65.8725      1.00000
     63     -65.7935      1.00000
     64     -65.7728      1.00000
     65     -65.7260      1.00000
     66     -65.7148      1.00000
     67     -65.7136      1.00000
     68     -65.6824      1.00000
     69     -65.6801      1.00000
     70     -65.6614      1.00000
     71     -65.6585      1.00000
     72     -65.6439      1.00000
     73     -65.6393      1.00000
     74     -65.6198      1.00000
     75     -65.5989      1.00000
     76     -65.5818      1.00000
     77     -65.5571      1.00000
     78     -65.3019      1.00000
     79     -65.2758      1.00000
     80     -65.2045      1.00000
     81     -65.1971      1.00000
     82     -65.1506      1.00000
     83     -65.1398      1.00000
     84     -65.1263      1.00000
     85     -65.0874      1.00000
     86     -65.0849      1.00000
     87     -65.0656      1.00000
     88     -65.0553      1.00000
     89     -65.0450      1.00000
     90     -65.0115      1.00000
     91     -64.9599      1.00000
     92     -64.9464      1.00000
     93     -25.4745      1.00000
     94     -25.3673      1.00000
     95     -25.2304      1.00000
     96     -24.5672      1.00000
     97     -24.5461      1.00000
     98     -24.5314      1.00000
     99     -24.4689      1.00000
    100     -24.3785      1.00000
    101     -24.2885      1.00000
    102     -24.2497      1.00000
    103     -24.1761      1.00000
    104     -24.0840      1.00000
    105     -23.7215      1.00000
    106     -23.5987      1.00000
    107     -23.2493      1.00000
    108     -22.8943      1.00000
    109     -22.8682      1.00000
    110     -22.7889      1.00000
    111     -22.7366      1.00000
    112     -22.6572      1.00000
    113     -22.6246      1.00000
    114     -22.4707      1.00000
    115     -22.4290      1.00000
    116     -22.3996      1.00000
    117     -22.3721      1.00000
    118     -22.3096      1.00000
    119     -22.2585      1.00000
    120     -22.2377      1.00000
    121     -22.1596      1.00000
    122     -22.1564      1.00000
    123     -22.1376      1.00000
    124     -22.1117      1.00000
    125     -22.0940      1.00000
    126     -22.0462      1.00000
    127     -21.9767      1.00000
    128     -21.9461      1.00000
    129     -21.9276      1.00000
    130     -21.9097      1.00000
    131     -21.8977      1.00000
    132     -21.8660      1.00000
    133     -21.8467      1.00000
    134     -21.7887      1.00000
    135     -21.7596      1.00000
    136     -21.7538      1.00000
    137     -21.6977      1.00000
    138     -21.6760      1.00000
    139     -21.6382      1.00000
    140     -21.6127      1.00000
    141     -21.5493      1.00000
    142     -21.5091      1.00000
    143     -21.4314      1.00000
    144     -21.3128      1.00000
    145     -21.2659      1.00000
    146     -21.2320      1.00000
    147     -21.2145      1.00000
    148     -21.1756      1.00000
    149     -21.1207      1.00000
    150     -21.0662      1.00000
    151     -20.7198      1.00000
    152     -20.6679      1.00000
    153     -20.5429      1.00000
    154     -20.4970      1.00000
    155     -20.4266      1.00000
    156     -20.2155      1.00000
    157     -20.1659      1.00000
    158     -20.1307      1.00000
    159     -20.0723      1.00000
    160     -19.8695      1.00000
    161     -19.8068      1.00000
    162     -18.6955      1.00000
    163     -18.5585      1.00000
    164     -18.4149      1.00000
    165     -13.8642      1.00000
    166     -13.4981      1.00000
    167     -13.3928      1.00000
    168     -12.7356      1.00000
    169     -12.5286      1.00000
    170     -12.3809      1.00000
    171     -12.2440      1.00000
    172     -11.7058      1.00000
    173     -11.6024      1.00000
    174     -11.5528      1.00000
    175     -11.4978      1.00000
    176     -11.2913      1.00000
    177     -11.1270      1.00000
    178     -10.9125      1.00000
    179     -10.7564      1.00000
    180     -10.5786      1.00000
    181     -10.4637      1.00000
    182     -10.4136      1.00000
    183     -10.1597      1.00000
    184     -10.1290      1.00000
    185     -10.0552      1.00000
    186     -10.0065      1.00000
    187      -9.9279      1.00000
    188      -9.8534      1.00000
    189      -9.8009      1.00000
    190      -9.7222      1.00000
    191      -9.6600      1.00000
    192      -9.6066      1.00000
    193      -9.5845      1.00000
    194      -9.4744      1.00000
    195      -9.4075      1.00000
    196      -9.3836      1.00000
    197      -9.3113      1.00000
    198      -9.1936      1.00000
    199      -9.1578      1.00000
    200      -9.1294      1.00000
    201      -9.0628      1.00000
    202      -9.0148      1.00000
    203      -8.9952      1.00000
    204      -8.9385      1.00000
    205      -8.8675      1.00000
    206      -8.7727      1.00000
    207      -8.7332      1.00000
    208      -8.6751      1.00000
    209      -8.6405      1.00000
    210      -8.6011      1.00000
    211      -8.5543      1.00000
    212      -8.5341      1.00000
    213      -8.4830      1.00000
    214      -8.4262      1.00000
    215      -8.3821      1.00000
    216      -8.3299      1.00000
    217      -8.1986      1.00000
    218      -8.1584      1.00000
    219      -7.9212      1.00000
    220      -7.8550      1.00000
    221      -7.7103      1.00000
    222      -7.6696      1.00000
    223      -7.6538      1.00000
    224      -7.5074      1.00000
    225      -7.3864      1.00000
    226      -7.3212      1.00000
    227      -7.2368      1.00000
    228      -7.1732      1.00000
    229      -7.0010      1.00000
    230      -6.9055      1.00000
    231      -6.8579      1.00000
    232      -6.8398      1.00000
    233      -6.8056      1.00000
    234      -6.7986      1.00000
    235      -6.6961      1.00000
    236      -6.6701      1.00000
    237      -6.6217      1.00000
    238      -6.5511      1.00000
    239      -6.5437      1.00000
    240      -6.5257      1.00000
    241      -6.5004      1.00000
    242      -6.4282      1.00000
    243      -6.4157      1.00000
    244      -6.3770      1.00000
    245      -6.3568      1.00000
    246      -6.3359      1.00000
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    248      -6.2836      1.00000
    249      -6.2721      1.00000
    250      -6.2562      1.00000
    251      -6.2390      1.00000
    252      -6.2146      1.00000
    253      -6.1665      1.00000
    254      -6.1602      1.00000
    255      -6.1219      1.00000
    256      -6.0911      1.00000
    257      -6.0692      1.00000
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    259      -5.9951      1.00000
    260      -5.9659      1.00000
    261      -5.9314      1.00000
    262      -5.8869      1.00000
    263      -5.8226      1.00000
    264      -5.7650      1.00000
    265      -5.7327      1.00000
    266      -5.7022      1.00000
    267      -5.6434      1.00000
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    269      -5.6122      1.00000
    270      -5.5536      1.00000
    271      -5.5292      1.00000
    272      -5.4654      1.00000
    273      -5.4275      1.00000
    274      -5.3880      1.00000
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    280      -5.1903      1.00000
    281      -5.1439      1.00000
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    284      -5.0955      1.00000
    285      -5.0503      1.00000
    286      -5.0125      1.00000
    287      -4.9929      1.00000
    288      -4.9785      1.00000
    289      -4.9247      1.00000
    290      -4.9107      1.00000
    291      -4.8808      1.00000
    292      -4.8620      1.00000
    293      -4.8444      1.00000
    294      -4.7955      1.00000
    295      -4.7813      1.00000
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    298      -4.7077      1.00000
    299      -4.6518      1.00000
    300      -4.6435      1.00000
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    302      -4.5860      1.00000
    303      -4.5434      1.00000
    304      -4.5334      1.00000
    305      -4.4922      1.00000
    306      -4.4890      1.00000
    307      -4.4573      1.00000
    308      -4.4520      1.00000
    309      -4.4184      1.00000
    310      -4.3832      1.00000
    311      -4.3676      1.00000
    312      -4.3602      1.00000
    313      -4.3435      1.00000
    314      -4.3189      1.00000
    315      -4.2930      1.00000
    316      -4.2747      1.00000
    317      -4.2205      1.00000
    318      -4.1959      1.00000
    319      -4.1281      1.00000
    320      -4.1104      1.00000
    321      -4.0955      1.00000
    322      -4.0730      1.00000
    323      -4.0537      1.00000
    324      -4.0444      1.00000
    325      -4.0105      1.00000
    326      -4.0058      1.00000
    327      -3.9778      1.00000
    328      -3.9545      1.00000
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    330      -3.9017      1.00000
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    334      -3.8496      1.00000
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    336      -3.7936      1.00000
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    364      -2.9532      1.00000
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    370      -2.7618      1.00000
    371      -2.7077      1.00000
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    375      -2.3724      1.00000
    376      -2.2654      1.00000
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    380      -1.9009      1.00000
    381      -0.4141      1.00000
    382      -0.3543      1.00000
    383      -0.2949      1.00000
    384      -0.2056      1.00000
    385      -0.0196      1.00000
    386       2.2639      0.00000
    387       3.7548      0.00000
    388       4.3916      0.00000
    389       4.7162      0.00000
    390       4.8281      0.00000
    391       5.0179      0.00000
    392       5.0415      0.00000
    393       5.0555      0.00000
    394       5.1576      0.00000
    395       5.3959      0.00000
    396       5.5670      0.00000
    397       5.6448      0.00000
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    411       6.5319      0.00000
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    414       6.7228      0.00000
    415       6.7817      0.00000
    416       6.8056      0.00000
    417       6.8470      0.00000
    418       6.8582      0.00000
    419       6.8959      0.00000
    420       6.9223      0.00000
    421       6.9532      0.00000
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    450       7.7664      0.00000
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    520       9.9081      0.00000
 Fermi energy:         1.2228682623

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4164      1.00000
      2    -139.2943      1.00000
      3    -139.1579      1.00000
      4    -138.7415      1.00000
      5    -138.4254      1.00000
      6    -138.2065      1.00000
      7    -138.0777      1.00000
      8    -137.9922      1.00000
      9    -113.8981      1.00000
     10    -106.8868      1.00000
     11    -106.6226      1.00000
     12    -106.3525      1.00000
     13    -106.1707      1.00000
     14    -106.0349      1.00000
     15    -105.9515      1.00000
     16    -105.9434      1.00000
     17    -105.9123      1.00000
     18    -105.8633      1.00000
     19    -105.5327      1.00000
     20    -105.4161      1.00000
     21    -105.3796      1.00000
     22    -105.3036      1.00000
     23    -105.2808      1.00000
     24     -93.6551      1.00000
     25     -93.6376      1.00000
     26     -93.6116      1.00000
     27     -93.5417      1.00000
     28     -93.5254      1.00000
     29     -93.4686      1.00000
     30     -93.4138      1.00000
     31     -93.3779      1.00000
     32     -93.3337      1.00000
     33     -92.9928      1.00000
     34     -92.9675      1.00000
     35     -92.9092      1.00000
     36     -92.6847      1.00000
     37     -92.6448      1.00000
     38     -92.5924      1.00000
     39     -92.4795      1.00000
     40     -92.4119      1.00000
     41     -92.3684      1.00000
     42     -92.3469      1.00000
     43     -92.3001      1.00000
     44     -92.2633      1.00000
     45     -92.2309      1.00000
     46     -92.2062      1.00000
     47     -92.1529      1.00000
     48     -69.8709      1.00000
     49     -69.8202      1.00000
     50     -69.7339      1.00000
     51     -66.6294      1.00000
     52     -66.6162      1.00000
     53     -66.6019      1.00000
     54     -66.3672      1.00000
     55     -66.3476      1.00000
     56     -66.3382      1.00000
     57     -66.1120      1.00000
     58     -66.0868      1.00000
     59     -66.0444      1.00000
     60     -65.9309      1.00000
     61     -65.8961      1.00000
     62     -65.8726      1.00000
     63     -65.7936      1.00000
     64     -65.7736      1.00000
     65     -65.7261      1.00000
     66     -65.7147      1.00000
     67     -65.7136      1.00000
     68     -65.6823      1.00000
     69     -65.6799      1.00000
     70     -65.6614      1.00000
     71     -65.6584      1.00000
     72     -65.6439      1.00000
     73     -65.6393      1.00000
     74     -65.6198      1.00000
     75     -65.5989      1.00000
     76     -65.5815      1.00000
     77     -65.5571      1.00000
     78     -65.3019      1.00000
     79     -65.2758      1.00000
     80     -65.2045      1.00000
     81     -65.1971      1.00000
     82     -65.1506      1.00000
     83     -65.1398      1.00000
     84     -65.1263      1.00000
     85     -65.0874      1.00000
     86     -65.0849      1.00000
     87     -65.0656      1.00000
     88     -65.0553      1.00000
     89     -65.0449      1.00000
     90     -65.0115      1.00000
     91     -64.9599      1.00000
     92     -64.9465      1.00000
     93     -25.4756      1.00000
     94     -25.3701      1.00000
     95     -25.2304      1.00000
     96     -24.5702      1.00000
     97     -24.5471      1.00000
     98     -24.5329      1.00000
     99     -24.4758      1.00000
    100     -24.3802      1.00000
    101     -24.2887      1.00000
    102     -24.2525      1.00000
    103     -24.1809      1.00000
    104     -24.0844      1.00000
    105     -23.7217      1.00000
    106     -23.5988      1.00000
    107     -23.2509      1.00000
    108     -22.8989      1.00000
    109     -22.8737      1.00000
    110     -22.7908      1.00000
    111     -22.7449      1.00000
    112     -22.6580      1.00000
    113     -22.6281      1.00000
    114     -22.4784      1.00000
    115     -22.4305      1.00000
    116     -22.4025      1.00000
    117     -22.3743      1.00000
    118     -22.3106      1.00000
    119     -22.2643      1.00000
    120     -22.2405      1.00000
    121     -22.1661      1.00000
    122     -22.1588      1.00000
    123     -22.1431      1.00000
    124     -22.1123      1.00000
    125     -22.0959      1.00000
    126     -22.0465      1.00000
    127     -21.9773      1.00000
    128     -21.9479      1.00000
    129     -21.9384      1.00000
    130     -21.9176      1.00000
    131     -21.9006      1.00000
    132     -21.8685      1.00000
    133     -21.8623      1.00000
    134     -21.7895      1.00000
    135     -21.7617      1.00000
    136     -21.7571      1.00000
    137     -21.6984      1.00000
    138     -21.6938      1.00000
    139     -21.6383      1.00000
    140     -21.6134      1.00000
    141     -21.5497      1.00000
    142     -21.5092      1.00000
    143     -21.4483      1.00000
    144     -21.3194      1.00000
    145     -21.3114      1.00000
    146     -21.2663      1.00000
    147     -21.2314      1.00000
    148     -21.1760      1.00000
    149     -21.1209      1.00000
    150     -21.0664      1.00000
    151     -20.7208      1.00000
    152     -20.6853      1.00000
    153     -20.5541      1.00000
    154     -20.4999      1.00000
    155     -20.4269      1.00000
    156     -20.2161      1.00000
    157     -20.1718      1.00000
    158     -20.1307      1.00000
    159     -20.0941      1.00000
    160     -19.8699      1.00000
    161     -19.8086      1.00000
    162     -18.6990      1.00000
    163     -18.5585      1.00000
    164     -18.4155      1.00000
    165     -13.8653      1.00000
    166     -13.4992      1.00000
    167     -13.3944      1.00000
    168     -12.7394      1.00000
    169     -12.5313      1.00000
    170     -12.3811      1.00000
    171     -12.2458      1.00000
    172     -11.7068      1.00000
    173     -11.6041      1.00000
    174     -11.5552      1.00000
    175     -11.5006      1.00000
    176     -11.2928      1.00000
    177     -11.1277      1.00000
    178     -10.9140      1.00000
    179     -10.7567      1.00000
    180     -10.5807      1.00000
    181     -10.4657      1.00000
    182     -10.4159      1.00000
    183     -10.1609      1.00000
    184     -10.1342      1.00000
    185     -10.0589      1.00000
    186     -10.0087      1.00000
    187      -9.9294      1.00000
    188      -9.8548      1.00000
    189      -9.8027      1.00000
    190      -9.7259      1.00000
    191      -9.6614      1.00000
    192      -9.6107      1.00000
    193      -9.5862      1.00000
    194      -9.4750      1.00000
    195      -9.4100      1.00000
    196      -9.3862      1.00000
    197      -9.3135      1.00000
    198      -9.1962      1.00000
    199      -9.1587      1.00000
    200      -9.1312      1.00000
    201      -9.0644      1.00000
    202      -9.0173      1.00000
    203      -8.9962      1.00000
    204      -8.9406      1.00000
    205      -8.8731      1.00000
    206      -8.7763      1.00000
    207      -8.7379      1.00000
    208      -8.6789      1.00000
    209      -8.6422      1.00000
    210      -8.6030      1.00000
    211      -8.5549      1.00000
    212      -8.5361      1.00000
    213      -8.4837      1.00000
    214      -8.4270      1.00000
    215      -8.3823      1.00000
    216      -8.3346      1.00000
    217      -8.2069      1.00000
    218      -8.1593      1.00000
    219      -7.9235      1.00000
    220      -7.8764      1.00000
    221      -7.7134      1.00000
    222      -7.6765      1.00000
    223      -7.6544      1.00000
    224      -7.5101      1.00000
    225      -7.3871      1.00000
    226      -7.3360      1.00000
    227      -7.2398      1.00000
    228      -7.1810      1.00000
    229      -7.0016      1.00000
    230      -6.9082      1.00000
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    232      -6.8485      1.00000
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    234      -6.8059      1.00000
    235      -6.7105      1.00000
    236      -6.6940      1.00000
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    238      -6.5551      1.00000
    239      -6.5476      1.00000
    240      -6.5284      1.00000
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    242      -6.4341      1.00000
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    255      -6.1254      1.00000
    256      -6.1036      1.00000
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    259      -6.0000      1.00000
    260      -5.9700      1.00000
    261      -5.9348      1.00000
    262      -5.8899      1.00000
    263      -5.8381      1.00000
    264      -5.7712      1.00000
    265      -5.7365      1.00000
    266      -5.7041      1.00000
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    269      -5.6131      1.00000
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    471       8.3291      0.00000
    472       8.3753      0.00000
    473       8.3925      0.00000
    474       8.4017      0.00000
    475       8.4524      0.00000
    476       8.4705      0.00000
    477       8.5084      0.00000
    478       8.5121      0.00000
    479       8.5562      0.00000
    480       8.5624      0.00000
    481       8.6388      0.00000
    482       8.6867      0.00000
    483       8.7117      0.00000
    484       8.7410      0.00000
    485       8.7521      0.00000
    486       8.7894      0.00000
    487       8.7953      0.00000
    488       8.8324      0.00000
    489       8.9137      0.00000
    490       8.9311      0.00000
    491       8.9647      0.00000
    492       8.9879      0.00000
    493       9.0345      0.00000
    494       9.0575      0.00000
    495       9.1049      0.00000
    496       9.1355      0.00000
    497       9.1574      0.00000
    498       9.1751      0.00000
    499       9.1945      0.00000
    500       9.2202      0.00000
    501       9.2755      0.00000
    502       9.2973      0.00000
    503       9.3394      0.00000
    504       9.3545      0.00000
    505       9.3764      0.00000
    506       9.4115      0.00000
    507       9.4441      0.00000
    508       9.4603      0.00000
    509       9.4800      0.00000
    510       9.5327      0.00000
    511       9.5809      0.00000
    512       9.6081      0.00000
    513       9.6397      0.00000
    514       9.6728      0.00000
    515       9.7121      0.00000
    516       9.7899      0.00000
    517       9.8122      0.00000
    518       9.8283      0.00000
    519       9.8608      0.00000
    520       9.9028      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
-79.917  16.020 -16.307  -0.012   0.023   0.013  -0.011   0.019
 16.020   3.750  -6.496   0.002  -0.006  -0.002   0.003  -0.004
-16.307  -6.496  15.862  -0.019  -0.020   0.030  -0.010  -0.011
 -0.012   0.002  -0.019 -73.188   0.009  -0.006 -63.819   0.012
  0.023  -0.006  -0.020   0.009 -73.120   0.005   0.012 -63.759
  0.013  -0.002   0.030  -0.006   0.005 -73.169  -0.011  -0.002
 -0.011   0.003  -0.010 -63.819   0.012  -0.011 -55.698   0.014
  0.019  -0.004  -0.011   0.012 -63.759  -0.002   0.014 -55.646
  0.013  -0.003   0.016  -0.011  -0.002 -63.794  -0.014  -0.007
 -0.015  -0.001   0.027   8.612  -0.037   0.054   5.051  -0.042
  0.013   0.001   0.029  -0.037   8.620   0.061  -0.042   5.054
  0.020   0.003  -0.042   0.054   0.061   8.550   0.061   0.068
 -0.010  -0.030   0.035  -0.003   0.008  -0.017  -0.005   0.007
  0.012   0.021  -0.026   0.033  -0.004   0.008   0.030  -0.002
  0.035  -0.010   0.008   0.001   0.047   0.000  -0.000   0.043
  0.000  -0.033   0.037   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.017  -0.021  -0.012  -0.005   0.002  -0.013  -0.005
 -0.039   0.014   0.069  -0.002  -0.005   0.007  -0.002  -0.003
  0.022  -0.010  -0.044  -0.025   0.006  -0.005  -0.021   0.006
 -0.042   0.007   0.025  -0.001  -0.030   0.000  -0.002  -0.026
 -0.050   0.016   0.073  -0.005  -0.004  -0.020  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.082   0.040  -0.016   0.027   0.004  -0.015   0.027   0.004
 -0.055  -0.028   0.011  -0.006  -0.020   0.004  -0.007  -0.019
  0.041   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.010
  0.094   0.042  -0.018   0.004   0.029  -0.009   0.004   0.029
 -0.046  -0.024   0.011   0.020  -0.002   0.025   0.021  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.026   0.012   0.005
  0.003   0.001   0.000  -0.020  -0.023   0.022  -0.014  -0.016
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.007  -0.012  -0.004   0.018  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.003  -0.006   0.013  -0.019  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.031  -0.019   0.047  -0.034  -0.018
 -0.006   0.002  -0.005   0.032   0.042  -0.048   0.037   0.046
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.008  -0.002  -0.006   0.023  -0.003  -0.030   0.025   0.001
  0.002   0.003   0.002   0.001   0.020  -0.015  -0.001   0.028
  0.005   0.000   0.004   0.002  -0.024   0.028   0.006  -0.027
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.956  16.042 -16.295  -0.004   0.031   0.001  -0.003   0.029
 16.042   3.726  -6.572  -0.002  -0.010   0.005  -0.003  -0.011
-16.295  -6.572  15.435   0.001   0.012  -0.005   0.001   0.001
 -0.004  -0.002   0.001 -73.247   0.035  -0.030 -63.862   0.030
  0.031  -0.010   0.012   0.035 -73.155  -0.009   0.030 -63.782
  0.001   0.005  -0.005  -0.030  -0.009 -73.179  -0.027  -0.009
 -0.003  -0.003   0.001 -63.862   0.030  -0.027 -55.734   0.026
  0.029  -0.011   0.001   0.030 -63.782  -0.009   0.026 -55.665
  0.000   0.005  -0.001  -0.027  -0.009 -63.803  -0.023  -0.008
  0.010   0.007  -0.013   8.599   0.016  -0.010   5.029   0.011
  0.048   0.012  -0.054   0.016   8.631   0.001   0.011   5.054
 -0.021  -0.012   0.029  -0.010   0.001   8.624  -0.004   0.006
 -0.035   0.003  -0.027  -0.005  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.036   0.001  -0.000   0.030   0.000
  0.036  -0.004  -0.004   0.001   0.041   0.002   0.001   0.036
 -0.013  -0.002  -0.022  -0.000  -0.006   0.035   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.000  -0.004  -0.005  -0.001
  0.014  -0.008   0.049   0.009   0.007  -0.014   0.009   0.005
 -0.026   0.008  -0.031  -0.034  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.016   0.001  -0.029  -0.006   0.001  -0.030
 -0.007  -0.006   0.049   0.007   0.010  -0.042   0.005   0.010
 -0.023   0.006  -0.031  -0.007  -0.004   0.011  -0.004  -0.003
 -0.000   0.021  -0.013  -0.014  -0.012   0.030  -0.014  -0.012
  0.015  -0.014   0.011   0.033   0.010  -0.012   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.020   0.022  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.012  -0.013   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.009  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.005  -0.025
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.004   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.193  -0.001  -0.009  -0.193   0.054   0.009   0.207  -0.057  -0.001  -0.007   0.003   0.153  -0.103   0.016   0.160
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.009   0.001   2.258   0.170  -0.250  -0.295  -0.182   0.267   0.009   0.005  -0.007  -0.002  -0.033   0.011   0.045
  0.001  -0.193   0.002   0.170   2.281  -0.276  -0.182  -0.316   0.295   0.005   0.010  -0.008   0.038  -0.010   0.034   0.012
  0.001   0.054  -0.002  -0.250  -0.276   2.576   0.267   0.295  -0.635  -0.007  -0.008   0.018  -0.123   0.040  -0.036  -0.101
  0.000   0.009  -0.001  -0.295  -0.182   0.267   0.339   0.194  -0.285  -0.009  -0.005   0.007   0.003   0.035  -0.012  -0.049
 -0.001   0.207  -0.002  -0.182  -0.316   0.295   0.194   0.358  -0.315  -0.005  -0.010   0.008  -0.042   0.011  -0.038  -0.013
 -0.001  -0.057   0.002   0.267   0.295  -0.635  -0.285  -0.315   0.702   0.007   0.008  -0.018   0.134  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.009   0.005  -0.007  -0.009  -0.005   0.007   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.005   0.010  -0.008  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.007   0.008  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.153  -0.000  -0.002   0.038  -0.123   0.003  -0.042   0.134  -0.000   0.001  -0.004   1.974   0.018  -0.001  -0.024
 -0.000  -0.103   0.000  -0.033  -0.010   0.040   0.035   0.011  -0.044  -0.000  -0.000   0.001   0.018   1.990   0.001   0.021
 -0.000   0.016  -0.000   0.011   0.034  -0.036  -0.012  -0.038   0.039   0.000   0.002  -0.001  -0.001   0.001   1.996  -0.006
  0.000   0.160  -0.000   0.045   0.012  -0.101  -0.049  -0.013   0.110   0.002  -0.000  -0.003  -0.024   0.021  -0.006   1.974
 -0.000  -0.096   0.000  -0.104  -0.022   0.038   0.114   0.024  -0.041  -0.004  -0.001   0.001   0.014  -0.016  -0.001   0.020
  0.000  -0.012  -0.000  -0.021  -0.016   0.034   0.023   0.017  -0.037  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.005   0.000   0.014   0.013  -0.016  -0.015  -0.015   0.017   0.000   0.000  -0.000  -0.000  -0.008   0.000  -0.001
  0.000  -0.010  -0.000  -0.009  -0.005   0.014   0.010   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.020   0.033   0.016   0.022  -0.036  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.018  -0.007  -0.010   0.020   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.018   0.009   0.009  -0.015  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.001
 -0.001   0.002   0.000   0.012   0.013  -0.017  -0.009  -0.011   0.015   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.008   0.010  -0.014  -0.008  -0.010   0.012   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.754   0.001   0.176   0.339  -0.318  -0.192  -0.370   0.346   0.005   0.010  -0.010   0.131  -0.103   0.026   0.134
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.176  -0.000  -0.052  -0.067   0.071   0.056   0.076  -0.081  -0.001  -0.002   0.002  -0.057   0.062  -0.018  -0.023
  0.000   0.339  -0.001  -0.067  -0.141   0.124   0.077   0.155  -0.138  -0.002  -0.004   0.004  -0.034   0.047   0.039  -0.068
 -0.001  -0.318   0.001   0.071   0.124  -0.146  -0.081  -0.138   0.164   0.002   0.004  -0.004   0.071  -0.030   0.035   0.090
 -0.000  -0.192   0.001   0.056   0.077  -0.081  -0.061  -0.087   0.093   0.002   0.003  -0.003   0.062  -0.068   0.020   0.025
 -0.000  -0.370   0.001   0.076   0.155  -0.138  -0.087  -0.169   0.155   0.003   0.005  -0.005   0.037  -0.051  -0.043   0.074
  0.001   0.346  -0.001  -0.081  -0.138   0.164   0.093   0.155  -0.184  -0.003  -0.005   0.005  -0.077   0.033  -0.039  -0.098
  0.000   0.005  -0.000  -0.001  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.131  -0.001  -0.057  -0.034   0.071   0.062   0.037  -0.077  -0.002  -0.001   0.003  -0.015   0.015  -0.002  -0.019
 -0.000  -0.103   0.001   0.062   0.047  -0.030  -0.068  -0.051   0.033   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.026  -0.000  -0.018   0.039   0.035   0.020  -0.043  -0.039  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.134  -0.001  -0.023  -0.068   0.090   0.025   0.074  -0.098  -0.001  -0.003   0.003  -0.019   0.016  -0.002  -0.015
 -0.000  -0.081   0.001   0.002   0.023  -0.067  -0.003  -0.025   0.073  -0.000   0.001  -0.003   0.011  -0.009   0.001   0.011
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2472: real time      0.2478
    STRESS:  cpu time      2.6812: real time      2.6889
    FORCOR:  cpu time      0.4621: real time      0.4632
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.07360  1030.07360  1030.07360
  Ewald    1620.03059  1818.27835 -9285.10829  -255.19636  -785.36432 -1770.53303
  Hartree 24386.97840 24552.80415 14987.19952  -230.40145  -755.04564 -1635.18872
  E(xc)   -4579.24202 -4579.83382 -4579.56923     0.45825     0.00658     0.24969
  Local  -41436.12420-41791.31970-21120.71981   472.62436  1542.93695  3401.90216
  n-local   431.26092   437.34468   423.42081    -3.40784    -0.68281    -3.11484
  augment  3756.87512  3755.34103  3756.34294     2.53394    -0.45169     1.25529
  Kinetic 14790.50577 14777.67100 14788.56899    13.40247    -1.27617     5.32101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.35819     0.35928     0.20853     0.01337     0.12289    -0.10843
  in kB       0.25825     0.25904     0.15035     0.00964     0.08860    -0.07818
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2222.21
      direct lattice vectors                 reciprocal lattice vectors
    13.867038170  0.037112666  0.071143744     0.072005858  0.041337941 -0.000592437
    -6.902882839 12.024023656  0.000640538    -0.000220678  0.083040163 -0.000304863
     0.081318782  0.049072330 13.307695481    -0.000384937 -0.000224992  0.075147673

  length of vectors
    13.867270329 13.864592918 13.308034409     0.083030236  0.083041015  0.075148995


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.206E+03 -.205E+03 0.295E+03   -.210E+03 0.206E+03 -.287E+03   0.390E+01 -.195E+01 -.885E+01
   0.191E+02 -.175E+03 -.321E+03   -.850E+01 0.176E+03 0.320E+03   -.106E+02 -.944E+00 0.571E+00
   -.440E+02 -.335E+03 -.356E+03   0.485E+02 0.343E+03 0.358E+03   -.455E+01 -.815E+01 -.184E+01
   -.244E+03 0.271E+02 -.308E+03   0.238E+03 -.354E+02 0.311E+03   0.584E+01 0.832E+01 -.248E+01
   -.368E+03 0.110E+03 -.430E+03   0.356E+03 -.110E+03 0.428E+03   0.113E+02 0.440E+00 0.151E+01
   0.269E+03 -.164E+02 0.233E+03   -.279E+03 0.166E+02 -.236E+03   0.931E+01 -.240E+00 0.266E+01
   0.363E+03 -.284E+03 0.350E+03   -.372E+03 0.284E+03 -.351E+03   0.874E+01 -.457E+00 0.120E+01
   0.190E+03 0.245E+03 0.263E+03   -.184E+03 -.235E+03 -.260E+03   -.600E+01 -.969E+01 -.329E+01
   -.120E+03 0.557E+03 0.362E+03   0.123E+03 -.552E+03 -.360E+03   -.305E+01 -.550E+01 -.203E+01
   -.188E+03 -.195E+03 -.154E+03   0.182E+03 0.203E+03 0.155E+03   0.569E+01 -.805E+01 -.101E+01
   0.254E+03 0.724E+02 -.235E+03   -.251E+03 -.727E+02 0.238E+03   -.386E+01 0.281E+00 -.269E+01
   -.887E+02 -.287E+03 0.183E+03   0.934E+02 0.283E+03 -.187E+03   -.471E+01 0.402E+01 0.344E+01
   0.355E+03 0.232E+02 -.311E+03   -.353E+03 -.290E+02 0.314E+03   -.119E+01 0.574E+01 -.319E+01
   0.654E+02 -.171E+03 0.200E+03   -.770E+02 0.172E+03 -.204E+03   0.116E+02 -.907E+00 0.406E+01
   -.456E+03 -.280E+03 0.313E+03   0.468E+03 0.278E+03 -.319E+03   -.117E+02 0.206E+01 0.626E+01
   0.147E+03 -.121E+03 0.235E+03   -.157E+03 0.125E+03 -.240E+03   0.103E+02 -.436E+01 0.460E+01
   0.408E+03 -.429E+02 0.334E+03   -.410E+03 0.484E+02 -.336E+03   0.156E+01 -.546E+01 0.214E+01
   0.193E+03 -.820E+02 -.979E+02   -.197E+03 0.767E+02 0.102E+03   0.369E+01 0.534E+01 -.364E+01
   -.977E+02 0.222E+03 -.139E+03   0.964E+02 -.219E+03 0.139E+03   0.125E+01 -.342E+01 0.520E-01
   -.801E+00 -.189E+03 -.251E+03   0.291E+01 0.199E+03 0.257E+03   -.213E+01 -.992E+01 -.605E+01
   0.109E+03 0.176E+03 0.189E+03   -.108E+03 -.176E+03 -.189E+03   -.111E+01 0.602E+00 -.106E-01
   -.219E+03 0.262E+02 0.133E+03   0.218E+03 -.217E+02 -.133E+03   0.106E+01 -.448E+01 0.609E+00
   -.250E+02 -.296E+03 -.328E+03   0.257E+02 0.306E+03 0.334E+03   -.644E+00 -.107E+02 -.565E+01
   -.110E+02 0.123E+03 0.859E+02   0.997E+01 -.117E+03 -.823E+02   0.106E+01 -.654E+01 -.377E+01
   -.100E+03 -.801E+01 -.727E+02   0.987E+02 0.114E+02 0.697E+02   0.174E+01 -.352E+01 0.323E+01
   -.153E+02 -.734E+02 0.746E+02   0.138E+02 0.749E+02 -.733E+02   0.149E+01 -.147E+01 -.141E+01
   0.618E+02 0.225E+03 0.109E+03   -.656E+02 -.224E+03 -.108E+03   0.395E+01 -.972E+00 -.144E+01
   -.343E+02 0.872E+02 0.962E+02   0.360E+02 -.819E+02 -.938E+02   -.178E+01 -.553E+01 -.255E+01
   -.103E+03 0.393E+02 -.111E+03   0.976E+02 -.368E+02 0.108E+03   0.537E+01 -.266E+01 0.328E+01
   -.168E+03 0.480E+02 -.142E+03   0.163E+03 -.439E+02 0.138E+03   0.550E+01 -.424E+01 0.348E+01
   0.889E+02 -.281E+01 0.980E+02   -.887E+02 0.248E+01 -.977E+02   -.218E+00 0.368E+00 -.353E+00
   -.151E+03 -.912E+01 0.465E+02   0.151E+03 0.596E+01 -.442E+02   0.906E-01 0.334E+01 -.244E+01
   0.110E+03 0.978E+02 -.996E+02   -.110E+03 -.999E+02 0.974E+02   0.379E+00 0.220E+01 0.236E+01
   0.580E+02 -.676E+02 -.870E+02   -.583E+02 0.686E+02 0.869E+02   0.252E+00 -.103E+01 0.111E+00
   0.134E+02 0.992E+02 -.593E+02   -.946E+01 -.986E+02 0.578E+02   -.406E+01 -.645E+00 0.163E+01
   -.174E+03 -.164E+03 0.118E+03   0.174E+03 0.159E+03 -.115E+03   0.187E+00 0.513E+01 -.322E+01
   0.139E+03 0.112E+03 -.101E+03   -.137E+03 -.114E+03 0.993E+02   -.265E+01 0.189E+01 0.194E+01
   -.153E+03 0.135E+03 -.297E+03   0.170E+03 -.118E+03 0.323E+03   -.164E+02 -.174E+02 -.266E+02
   0.941E+01 0.205E+03 -.374E+03   -.123E+01 -.201E+03 0.405E+03   -.821E+01 -.474E+01 -.310E+02
   0.111E+03 -.199E+03 -.287E+03   -.121E+03 0.214E+03 0.296E+03   0.102E+02 -.149E+02 -.937E+01
   -.143E+03 0.230E+01 0.308E+03   0.141E+03 0.250E+02 -.332E+03   0.223E+01 -.274E+02 0.246E+02
   0.207E+03 -.215E+03 0.349E+03   -.216E+03 0.233E+03 -.364E+03   0.913E+01 -.186E+02 0.158E+02
   0.977E+02 -.193E+03 -.418E+03   -.111E+03 0.209E+03 0.431E+03   0.131E+02 -.154E+02 -.128E+02
   -.170E+03 -.128E+02 0.297E+03   0.167E+03 0.393E+02 -.320E+03   0.327E+01 -.265E+02 0.235E+02
   -.861E+02 -.203E+03 -.195E+03   0.628E+02 0.218E+03 0.209E+03   0.234E+02 -.156E+02 -.141E+02
   0.144E+03 -.137E+03 0.183E+03   -.169E+03 0.128E+03 -.191E+03   0.250E+02 0.926E+01 0.823E+01
   -.134E+03 -.401E+02 0.509E+03   0.132E+03 0.546E+02 -.527E+03   0.173E+01 -.145E+02 0.175E+02
   0.165E+02 0.159E+03 -.369E+03   -.808E+01 -.148E+03 0.398E+03   -.840E+01 -.107E+02 -.288E+02
   0.279E+02 0.115E+03 0.409E+03   -.299E+02 -.942E+02 -.436E+03   0.206E+01 -.206E+02 0.268E+02
   0.451E+02 0.125E+03 -.314E+03   -.653E+02 -.109E+03 0.339E+03   0.203E+02 -.156E+02 -.252E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.128E+01 0.294E+02
   -.190E+00 0.778E+02 -.371E+03   -.192E+02 -.602E+02 0.396E+03   0.195E+02 -.175E+02 -.259E+02
   0.750E+02 0.166E+03 0.324E+03   -.553E+02 -.172E+03 -.351E+03   -.198E+02 0.548E+01 0.271E+02
   0.194E+03 0.454E+02 -.270E+03   -.194E+03 -.676E+02 0.289E+03   -.389E-01 0.223E+02 -.197E+02
   -.159E+03 -.805E+02 0.404E+03   0.144E+03 0.796E+02 -.434E+03   0.146E+02 0.909E+00 0.298E+02
   -.259E+03 -.406E+03 0.111E+03   0.269E+03 0.426E+03 -.117E+03   -.956E+01 -.196E+02 0.630E+01
   0.633E+02 -.392E+03 0.476E+02   -.497E+02 0.410E+03 -.704E+02   -.136E+02 -.187E+02 0.229E+02
   0.340E+03 0.287E+02 -.925E+02   -.367E+03 -.863E+01 0.950E+02   0.269E+02 -.201E+02 -.253E+01
   -.219E+03 0.283E+03 0.459E+01   0.240E+03 -.315E+03 -.976E+01   -.210E+02 0.321E+02 0.520E+01
   -.123E+03 -.494E+03 0.746E+01   0.126E+03 0.519E+03 -.999E+01   -.330E+01 -.253E+02 0.256E+01
   0.488E+03 -.135E+03 -.105E+03   -.511E+03 0.147E+03 0.112E+03   0.236E+02 -.128E+02 -.640E+01
   -.195E+03 0.243E+03 0.125E+02   0.216E+03 -.274E+03 -.169E+02   -.205E+02 0.312E+02 0.441E+01
   0.475E+03 -.181E+03 0.205E+02   -.499E+03 0.191E+03 -.181E+02   0.241E+02 -.103E+02 -.240E+01
   -.157E+03 0.387E+03 -.234E+02   0.156E+03 -.423E+03 0.175E+02   0.104E+01 0.356E+02 0.587E+01
   0.210E+03 -.402E+03 -.161E+02   -.220E+03 0.420E+03 0.162E+02   0.104E+02 -.188E+02 -.127E+00
   -.442E+03 0.628E+02 -.154E+03   0.466E+03 -.691E+02 0.164E+03   -.242E+02 0.628E+01 -.105E+02
   0.300E+03 -.242E+03 0.358E+02   -.297E+03 0.274E+03 -.256E+02   -.329E+01 -.315E+02 -.103E+02
   0.200E+03 -.380E+03 -.227E+02   -.211E+03 0.399E+03 0.238E+02   0.117E+02 -.192E+02 -.109E+01
   -.338E+03 -.127E+03 -.635E+02   0.371E+03 0.134E+03 0.811E+02   -.331E+02 -.726E+01 -.177E+02
   -.430E+03 0.104E+03 -.214E+03   0.460E+03 -.916E+02 0.221E+03   -.302E+02 -.128E+02 -.735E+01
   0.192E+03 0.397E+03 0.177E+03   -.221E+03 -.416E+03 -.185E+03   0.285E+02 0.191E+02 0.893E+01
   0.209E+03 0.294E+03 0.111E+03   -.241E+03 -.305E+03 -.116E+03   0.324E+02 0.115E+02 0.424E+01
   0.396E+02 0.431E+03 0.187E+03   -.636E+02 -.452E+03 -.193E+03   0.242E+02 0.209E+02 0.601E+01
   -.585E+02 -.936E+02 -.351E+03   0.374E+02 0.977E+02 0.378E+03   0.212E+02 -.409E+01 -.268E+02
   -.103E+03 -.114E+03 -.493E+03   0.114E+03 0.118E+03 0.519E+03   -.112E+02 -.408E+01 -.264E+02
   0.197E+03 0.600E+02 -.350E+03   -.196E+03 -.831E+02 0.378E+03   -.102E+01 0.231E+02 -.277E+02
   0.167E+03 0.276E+03 0.263E+03   -.153E+03 -.295E+03 -.279E+03   -.135E+02 0.195E+02 0.164E+02
   -.164E+03 -.130E+03 0.300E+03   0.184E+03 0.117E+03 -.327E+03   -.199E+02 0.125E+02 0.263E+02
   0.243E+03 0.809E+02 -.370E+03   -.242E+03 -.104E+03 0.398E+03   -.890E+00 0.237E+02 -.278E+02
   0.589E+02 0.143E+03 0.284E+03   -.374E+02 -.153E+03 -.302E+03   -.215E+02 0.107E+02 0.187E+02
   0.108E+03 0.198E+02 -.310E+03   -.106E+03 -.417E+02 0.336E+03   -.257E+01 0.219E+02 -.261E+02
   -.119E+03 -.608E+01 0.298E+03   0.114E+03 0.294E+02 -.320E+03   0.546E+01 -.234E+02 0.226E+02
   -.242E+03 -.235E+03 0.409E+03   0.262E+03 0.222E+03 -.438E+03   -.198E+02 0.136E+02 0.283E+02
   -.114E+03 -.108E+03 -.534E+03   0.124E+03 0.105E+03 0.558E+03   -.957E+01 0.289E+01 -.243E+02
   0.169E+03 0.435E+03 0.350E+03   -.158E+03 -.454E+03 -.370E+03   -.104E+02 0.190E+02 0.199E+02
   0.128E+03 0.694E+02 0.489E+03   -.131E+03 -.785E+02 -.514E+03   0.378E+01 0.904E+01 0.259E+02
   -.243E+03 -.431E+02 -.346E+03   0.248E+03 0.239E+02 0.370E+03   -.570E+01 0.193E+02 -.240E+02
   0.254E+03 -.270E+02 0.562E+03   -.260E+03 0.199E+02 -.588E+03   0.569E+01 0.707E+01 0.256E+02
   0.473E+02 -.891E+02 0.364E+03   -.620E+02 0.746E+02 -.392E+03   0.147E+02 0.145E+02 0.277E+02
   -.928E+02 0.124E+03 -.246E+03   0.112E+03 -.109E+03 0.263E+03   -.194E+02 -.153E+02 -.164E+02
   -.356E+03 0.299E+01 -.387E+03   0.365E+03 -.217E+02 0.411E+03   -.961E+01 0.188E+02 -.240E+02
   0.134E+02 -.389E+02 0.807E+02   -.859E+01 0.299E+02 -.575E+02   -.486E+01 0.901E+01 -.233E+02
   0.285E+02 -.108E+02 -.628E+01   -.228E+02 0.190E+01 0.321E+01   -.570E+01 0.890E+01 0.308E+01
   0.191E+03 0.236E+03 0.251E+02   -.206E+03 -.246E+03 0.799E+00   0.148E+02 0.100E+02 -.260E+02
   -.236E+03 -.711E+02 -.864E+02   0.245E+03 0.753E+02 0.594E+02   -.830E+01 -.424E+01 0.270E+02
   0.245E+03 0.286E+03 0.396E+02   -.254E+03 -.290E+03 -.138E+02   0.835E+01 0.399E+01 -.260E+02
   0.143E+03 0.168E+03 0.838E+02   -.155E+03 -.177E+03 -.599E+02   0.118E+02 0.892E+01 -.241E+02
   -.248E+03 -.270E+02 0.709E+02   0.269E+03 0.298E+02 -.510E+02   -.214E+02 -.277E+01 -.200E+02
   -.374E+03 -.622E+02 -.932E+02   0.381E+03 0.647E+02 0.656E+02   -.761E+01 -.250E+01 0.277E+02
   0.889E+02 -.166E+03 -.299E+02   -.847E+02 0.159E+03 0.312E+02   -.415E+01 0.713E+01 -.121E+01
   0.135E+03 0.496E+02 -.735E+02   -.126E+03 -.507E+02 0.471E+02   -.838E+01 0.108E+01 0.265E+02
   -.204E+03 0.263E+03 -.405E+02   0.219E+03 -.275E+03 0.419E+02   -.148E+02 0.121E+02 -.149E+01
   0.319E+03 0.415E+02 -.741E+02   -.319E+03 -.424E+02 0.485E+02   0.237E+00 0.876E+00 0.257E+02
   0.847E+02 0.236E+02 -.292E+02   -.822E+02 -.241E+02 0.402E+01   -.246E+01 0.478E+00 0.252E+02
   -.139E+03 0.248E+03 -.352E+02   0.148E+03 -.271E+03 0.137E+02   -.834E+01 0.227E+02 0.214E+02
   -.297E+03 0.383E+03 -.501E+02   0.309E+03 -.398E+03 0.509E+02   -.126E+02 0.147E+02 -.864E+00
   -.136E+03 -.117E+03 0.191E+02   0.135E+03 0.114E+03 0.771E+01   0.952E+00 0.328E+01 -.269E+02
   -.531E+02 -.124E+03 -.760E+02   0.527E+02 0.127E+03 0.539E+02   0.456E+00 -.320E+01 0.221E+02
   -.173E+03 -.260E+03 0.225E+02   0.173E+03 0.258E+03 0.626E+01   -.318E+00 0.178E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.782E+01 0.198E+02 0.726E+01   0.117E-11 0.165E-11 0.630E-12   0.828E+01 -.198E+02 -.718E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17827      3.82473      3.44101         0.016240     -0.006158      0.029242
     -1.51417     10.52148     10.46683         0.024846     -0.011223     -0.001216
      5.37588      6.66415      6.07995         0.001518     -0.004208      0.002213
      1.74186      5.46617     10.38862        -0.000512     -0.010066      0.007739
      8.54643      1.54959      6.10100        -0.014197     -0.016551     -0.003712
     -1.42764     10.74473      7.30043         0.001371     -0.006360     -0.010842
      5.35800      6.62815      2.89026        -0.009338      0.015251     -0.002679
      1.54044      5.48216      7.27168        -0.001940     -0.018674     -0.026642
      8.49995      1.38471      2.98714        -0.018396     -0.024416      0.007252
     -1.41782      2.69224      1.58394         0.037086     -0.022605      0.018351
     -1.42899      5.42495     10.47598        -0.002147      0.007222      0.008713
      2.98574      8.21523      7.16108        -0.013398     -0.032638      0.020399
      5.39859      1.53657      6.22382        -0.000670      0.004857      0.031335
     10.85277      0.19837     11.75995         0.035625      0.013808      0.001373
     10.01761      4.17920      2.78786        -0.002005      0.101825     -0.039577
     -2.91206      8.12349      7.14025        -0.020663      0.037433     -0.008206
      4.10305      3.88807      2.80368        -0.012820     -0.001156     -0.018900
      5.27367      9.39722      1.65674         0.013425      0.012538      0.040344
     -3.67840     11.91089      1.52480        -0.006066      0.024172      0.055647
      1.48004     10.82538     10.63982        -0.032130     -0.005924     -0.000672
      8.49142      9.31501     11.80096         0.004699      0.020406     -0.045822
      1.71118      2.76324     11.72985        -0.026252     -0.006251      0.002642
      8.41359      6.72130      6.22868         0.040212     -0.034800      0.047373
     -1.51409      5.34562      7.29724         0.026456     -0.016271      0.002152
      8.45046      9.31183      1.59974        -0.030503      0.034129      0.050682
     -3.78267     12.02545     11.69077        -0.044482      0.079472     -0.044669
      5.47207      1.14834      2.99897        -0.004730     -0.023965     -0.023240
      5.36943      9.46053     11.75303        -0.004088     -0.042694      0.041385
      3.10802      8.17899     10.40640        -0.018349     -0.013442      0.014130
     10.10698      4.11234      6.03972        -0.021108     -0.001059      0.008136
     -1.30063      2.65023     11.67220         0.045195      0.014023      0.000268
      1.57545     10.90762      7.37193        -0.025250      0.020422      0.009665
     -3.02812      7.97191     10.38735        -0.002780      0.014572     -0.018353
      1.61072      2.53273      1.66009        -0.045640     -0.015034      0.008834
     10.86446      0.11996      1.70503         0.048536      0.013563      0.070680
      8.36140      6.73171      2.96101        -0.018294      0.027578      0.027450
      3.79383      4.09855      6.02541         0.005335     -0.030542      0.016131
     11.66683      1.26018      2.30366        -0.026855     -0.050973     -0.010586
     -2.25394      9.16303     11.04684        -0.010064      0.002666      0.009028
      0.21872      5.84643     10.66096        -0.022519      0.007250      0.023704
     -1.93331      6.65712      6.70511         0.012235     -0.010057     -0.024890
      1.81577      6.97065      6.81395        -0.002460     -0.009457     -0.006873
      7.07166      1.94599      6.48840         0.005277     -0.015800      0.012421
      4.89920     10.79188     11.23393        -0.022904      0.050652     -0.031537
      7.01275      9.66533      1.91405         0.009395     -0.005170      0.001045
     -4.83769     10.92741     11.53510        -0.029394     -0.039977     -0.009645
      8.80332      2.89452      2.51777        -0.008542      0.015938      0.002119
      4.53884      5.30677      6.61595         0.005949     -0.005144     -0.002688
      5.01421      2.44610      2.32968         0.017643     -0.026054      0.019317
      2.24165      9.23704     11.03047        -0.009200     -0.000773      0.028130
      0.16329     10.84868      6.75700        -0.014219      0.007734     -0.005170
      9.26134      5.17882      6.66278        -0.027809      0.051495      0.010056
      0.10437      2.58002     11.06005        -0.030869      0.013460      0.006134
      2.16972      1.15278      2.05239         0.020484     -0.005975      0.031851
      6.96084      6.70631      2.33619         0.037272      0.000305      0.014282
     11.50513      4.05959      2.04220        -0.033475      0.016772      0.009281
     -2.58299     11.73324     10.76274         0.017933     -0.002343     -0.006914
     -1.92832      4.00441     11.33387        -0.008469      0.002053      0.005776
     -2.27470      4.16182      6.54743         0.018070     -0.000194      0.009361
      4.49905      7.93364      6.44350        -0.013285      0.000459      0.021456
      4.84227      0.15067      7.05076        -0.000678     -0.023882      0.014384
      4.57735      8.29686     11.00949        -0.025499     -0.011649     -0.007291
      4.71365      8.00942      2.45172         0.002688      0.003736     -0.012058
     -2.17285     11.98524      2.39645         0.005586      0.015279     -0.000103
     -4.50805      7.97171      6.65294         0.020940      0.003105      0.009482
      2.35575      4.24225     11.17974         0.005590      0.015118      0.011233
      2.47965      3.63552      2.23871         0.018686      0.009120     -0.014360
      9.27030      0.08850     11.23631        -0.004341      0.010601      0.003649
      8.95271      8.15677      2.55563        -0.009712     -0.017470     -0.007124
      9.08918      0.26114      6.97500         0.024564      0.004481     -0.005077
      2.29343      4.31472      6.38219        -0.003692      0.008488      0.026326
     -4.50164      8.16087     10.74020         0.004062      0.013433     -0.017227
      9.37272      0.28358      2.15401         0.031279      0.005949     -0.019844
      0.20653      2.66641      2.22387         0.047487      0.004805     -0.002881
     -0.14647     10.73004     11.20542         0.002276      0.010043     -0.001158
     -2.50700      6.69440     11.01305        -0.009440      0.001670      0.013459
     -0.03674      5.04296      6.98969         0.001759     -0.003636     -0.007647
      2.41953      9.82341      6.74192         0.004662     -0.002961     -0.022115
      4.29685      2.83323      6.68044         0.009633      0.003661     -0.011731
      6.81274      9.19309     11.38462        -0.000387     -0.003705     -0.033369
      4.43759     10.80512      2.24687        -0.016752      0.026563     -0.007343
      2.58276      1.33109     11.22906         0.026203     -0.042797     -0.011293
      9.24784      5.70640      2.30609         0.039593     -0.068934      0.006994
      6.79842      6.60393      6.76354        -0.036662      0.000637      0.008045
      6.97002      0.91274      2.63255        -0.012789      0.002119     -0.006790
     -2.07646      9.50585      6.56680         0.010228     -0.004806     -0.004332
      2.68090      6.77535     10.83745         0.004616      0.022499      0.025753
      4.72778      5.35207      2.18850         0.005343     -0.031473     -0.004099
     11.71343      1.57932     11.14418         0.010585      0.018594     -0.007943
     -4.47578     10.40312      1.85467        -0.005189     -0.011045     -0.014362
      9.65313      2.71317      6.50848         0.007616     -0.020449     -0.001750
     -1.19901      2.47139     13.17726        -0.003479     -0.002402     -0.043772
     -1.34513     10.42611      8.88780         0.004420     -0.006156      0.008583
     -1.79936      5.16486      8.76161         0.004013      0.016403      0.029679
      3.23036      8.27819      8.91598        -0.034132     -0.004404     -0.042371
      5.27810      1.19508      4.49374         0.020958     -0.014009     -0.052760
      5.12091      9.28154     13.23376         0.010750      0.010031     -0.048660
     -3.27279     12.05832     13.12621        -0.010199      0.019323     -0.008907
     10.22617      4.18467      4.55044         0.012177     -0.000349      0.014292
      5.46031      6.48594      4.47913         0.004793     -0.001780      0.028209
     -2.79580      7.99787      8.90434         0.020543     -0.001212      0.011781
      1.95175      5.23176      8.79467        -0.008179      0.005082     -0.025513
      3.89736      4.01133      4.53124        -0.000629     -0.003335      0.017618
     10.90568      0.11860      0.19959         0.020475     -0.000010     -0.071240
      8.61025      8.81027      0.17496        -0.014492      0.005232     -0.061062
      8.79355      1.15929      4.55427        -0.000418     -0.010897      0.014279
      1.51717     10.80244      8.86650         0.008797     -0.008615      0.030080
      1.60202      2.64391      0.14453         0.001231     -0.046519      0.007619
      8.37858      6.68280      4.44995        -0.003862      0.012426     -0.090547
 -----------------------------------------------------------------------------------
    total drift:                                0.455300      0.002614      0.083564


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38053174 eV

  energy  without entropy=    -1006.38053174  energy(sigma->0) =    -1006.38053174
 
 d Force = 0.6535483E-03[ 0.622E-03, 0.685E-03]  d Energy = 0.6213714E-03 0.322E-04
 d Force = 0.1765283E+01[ 0.177E+01, 0.177E+01]  d Ewald  = 0.2013605E+01-0.248E+00


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


    POTLOK:  cpu time      2.3126: real time      2.3190


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


 stress matrix after NEB project (eV)
      0.35819      0.01330     -0.10843
      0.01337      0.35928      0.12412
     -0.10806      0.12289      0.20853
  FORCES: max atom, RMS     0.109265    0.039616
  FORCE total and by dimension    0.413599    0.101825
  Stress total and by dimension    0.595962    0.359283
 Conjugate gradient step on ions:
 trial-energy change:   -0.000621  1 .order   -0.000645   -0.000687   -0.000604
  (g-gl).g = 0.905E-02      g.g   = 0.881E-02  gl.gl    = 0.394E-02
 g(Force)  = 0.878E-02   g(Stress)= 0.274E-04 ortho     =-0.201E-03
 gamma     =   2.29448
 trial     =   0.08226
 opt step  =   0.32902  (harmonic =   0.68514) maximal distance =0.00416316
 next E    = -1006.382770   (d E  =  -0.00286)


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      43079.90 KBytes
  max/ min on nodes  :       1481.88        918.74

    ORTHCH:  cpu time      0.1579: real time      0.1585
    POTLOK:  cpu time      2.2774: real time      2.2828
    EDDIAG:  cpu time      0.5324: real time      0.5337
     LOOP+:  cpu time    199.0597: real time    199.6386


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.8072: real time      2.8138
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8146: real time      2.8212

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.3280457E-02  (-0.1419881E+00)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729315 magnetization      -0.0292849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63925.45040735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55757778
  PAW double counting   =     84735.78629308   -92169.34460705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.95237477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37725133 eV

  energy without entropy =    -1006.37725133  energy(sigma->0) =    -1006.37725133


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




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


    TRIAL :  cpu time      2.8798: real time      2.8866
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8806: real time      2.8880

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.4371803E-02  (-0.4371803E-02)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729315 magnetization      -0.0292849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63925.45040735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55757778
  PAW double counting   =     84735.78629308   -92169.34460705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.95674658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38162313 eV

  energy without entropy =    -1006.38162313  energy(sigma->0) =    -1006.38162313


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




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


    TRIAL :  cpu time      3.4803: real time      3.4886
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4813: real time      3.4899

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.2817400E-03  (-0.2817407E-03)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729315 magnetization      -0.0292849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63925.45040735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55757778
  PAW double counting   =     84735.78629308   -92169.34460705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.95702832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38190487 eV

  energy without entropy =    -1006.38190487  energy(sigma->0) =    -1006.38190487


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1661: real time      3.1736
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1673: real time      3.1751

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.2451745E-04  (-0.2451599E-04)
 number of electron     771.0000121 magnetization      -1.0000000
 augmentation part      164.1729315 magnetization      -0.0292849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63925.45040735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55757778
  PAW double counting   =     84735.78629308   -92169.34460705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.95705284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38192939 eV

  energy without entropy =    -1006.38192939  energy(sigma->0) =    -1006.38192939


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2321: real time      3.2398
    CORREC:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      3.3702: real time      3.3782

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.4013127E-05  (-0.4014105E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1671720 magnetization      -0.0303752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63925.45040735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55757778
  PAW double counting   =     84735.78629308   -92169.34460705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21612.95705685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38193340 eV

  energy without entropy =    -1006.38193340  energy(sigma->0) =    -1006.38193340


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4374
    SETDIJ:  cpu time      1.7849: real time      1.7891
    TRIAL :  cpu time      1.7551: real time      1.7596
    CORREC:  cpu time      3.0888: real time      3.0964
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2042: real time      7.2220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8832683E-03  (-0.1495953E-03)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1704002 magnetization      -0.0304907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63917.01687007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10222835
  PAW double counting   =     84746.19895924   -92179.89320205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.79843260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38105014 eV

  energy without entropy =    -1006.38105014  energy(sigma->0) =    -1006.38105014


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




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


    POTLOK:  cpu time      0.4911: real time      0.4923
    SETDIJ:  cpu time      1.8452: real time      1.8495
    TRIAL :  cpu time      1.7183: real time      1.7227
    CORREC:  cpu time      2.6758: real time      2.6821
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      6.8755: real time      6.8923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463341E-03  ( 0.2461667E-03)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1711691 magnetization      -0.0305816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63917.72898217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13380653
  PAW double counting   =     84746.57643458   -92180.55297301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.83574940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38119647 eV

  energy without entropy =    -1006.38119647  energy(sigma->0) =    -1006.38119647


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4870: real time      0.4882
    SETDIJ:  cpu time      1.8447: real time      1.8491
    TRIAL :  cpu time      1.8530: real time      1.8617
    CORREC:  cpu time     12.7062: real time     12.7374
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time     17.0421: real time     17.0884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9066290E-04  (-0.7458488E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1709092 magnetization      -0.0303843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63918.11948934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15883326
  PAW double counting   =     84745.87994466   -92179.83629919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.49054351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38128713 eV

  energy without entropy =    -1006.38128713  energy(sigma->0) =    -1006.38128713


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.8372: real time      1.8416
    TRIAL :  cpu time      1.7168: real time      1.7212
    CORREC:  cpu time      3.1661: real time      3.1739
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.3346: real time      7.3531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9606071E-04  (-0.4165489E-03)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1761202 magnetization      -0.0304818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63918.93403284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23629832
  PAW double counting   =     84741.29835068   -92174.66118954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.34688468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38119107 eV

  energy without entropy =    -1006.38119107  energy(sigma->0) =    -1006.38119107


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4980: real time      0.4991
    SETDIJ:  cpu time      1.8314: real time      1.8357
    TRIAL :  cpu time      1.7189: real time      1.7233
    CORREC:  cpu time      3.1873: real time      3.1951
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3737: real time      7.3920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4044648E-03  (-0.1120539E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1766928 magnetization      -0.0304927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63919.89292350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27429725
  PAW double counting   =     84742.32662328   -92176.17733635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.93852320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38159554 eV

  energy without entropy =    -1006.38159554  energy(sigma->0) =    -1006.38159554


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.8585: real time      1.8629
    TRIAL :  cpu time      1.7245: real time      1.7289
    CORREC:  cpu time      3.2111: real time      3.2189
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.3970: real time      7.4152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9816984E-05  (-0.8949548E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1765434 magnetization      -0.0304776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63919.99813075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28030674
  PAW double counting   =     84742.20075120   -92176.06349075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.82730879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38160535 eV

  energy without entropy =    -1006.38160535  energy(sigma->0) =    -1006.38160535


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.8564: real time      1.8608
    TRIAL :  cpu time      1.7419: real time      1.7463
    CORREC:  cpu time      3.2092: real time      3.2171
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4145: real time      7.4326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7751427E-05  (-0.7748287E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1769481 magnetization      -0.0304822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.01867649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28256549
  PAW double counting   =     84742.02749539   -92175.85635416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.84291032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38161310 eV

  energy without entropy =    -1006.38161310  energy(sigma->0) =    -1006.38161310


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4267: real time      0.4277
    SETDIJ:  cpu time      1.8726: real time      1.8770
    TRIAL :  cpu time      1.7257: real time      1.7301
    CORREC:  cpu time      3.2107: real time      3.2186
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.4059: real time      7.4243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6007904E-05  (-0.9669115E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1764504 magnetization      -0.0304537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.14909881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28897646
  PAW double counting   =     84742.00896685   -92175.86646931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.69026128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38161911 eV

  energy without entropy =    -1006.38161911  energy(sigma->0) =    -1006.38161911


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.7234: real time      1.7278
    CORREC:  cpu time      3.1977: real time      3.2056
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4231: real time      7.4413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9818803E-05  (-0.1662754E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1765155 magnetization      -0.0304365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.14300204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29051262
  PAW double counting   =     84741.77443191   -92175.57502232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.75481609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38162893 eV

  energy without entropy =    -1006.38162893  energy(sigma->0) =    -1006.38162893


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.8410: real time      1.8466
    TRIAL :  cpu time      1.7917: real time      1.7975
    CORREC:  cpu time      3.2107: real time      3.2207
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.4451: real time      7.4682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1753366E-04  (-0.5122991E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1765671 magnetization      -0.0304409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.35697521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30269937
  PAW double counting   =     84741.52803850   -92175.32274500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.55893112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38164646 eV

  energy without entropy =    -1006.38164646  energy(sigma->0) =    -1006.38164646


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4560
    SETDIJ:  cpu time      1.8375: real time      1.8421
    TRIAL :  cpu time      1.7569: real time      1.7621
    CORREC:  cpu time      3.1493: real time      3.1583
    CHARGE:  cpu time      0.1644: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.3638: real time      7.3852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4468311E-05  (-0.8205275E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1759129 magnetization      -0.0304288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.44815282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30727458
  PAW double counting   =     84741.49757862   -92175.30560878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.45900952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38165093 eV

  energy without entropy =    -1006.38165093  energy(sigma->0) =    -1006.38165093


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4995: real time      0.5007
    SETDIJ:  cpu time      1.9071: real time      1.9124
    TRIAL :  cpu time      1.7516: real time      1.7569
    CORREC:  cpu time      3.1525: real time      3.1614
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.4662: real time      7.4875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050772E-04  (-0.5553994E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1761687 magnetization      -0.0304469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.47460173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31022045
  PAW double counting   =     84741.26643496   -92175.02651369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.48346842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38166144 eV

  energy without entropy =    -1006.38166144  energy(sigma->0) =    -1006.38166144


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4821: real time      0.4836
    SETDIJ:  cpu time      1.8497: real time      1.8545
    TRIAL :  cpu time      1.7353: real time      1.7405
    CORREC:  cpu time      3.1733: real time      3.1823
    CHARGE:  cpu time      0.1695: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      7.4109: real time      7.4327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5497233E-05  (-0.1273889E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1756461 magnetization      -0.0304625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.59318877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31580367
  PAW double counting   =     84741.26832884   -92175.06062555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.33825211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38166694 eV

  energy without entropy =    -1006.38166694  energy(sigma->0) =    -1006.38166694


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4824
    SETDIJ:  cpu time      1.8359: real time      1.8411
    TRIAL :  cpu time      1.7236: real time      1.7290
    CORREC:  cpu time      3.1564: real time      3.1652
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407447E-04  (-0.4005211E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1752827 magnetization      -0.0304555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.75923014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32567792
  PAW double counting   =     84740.96008969   -92174.73086464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.20362084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38168101 eV

  energy without entropy =    -1006.38168101  energy(sigma->0) =    -1006.38168101


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8254: real time      1.8305
    TRIAL :  cpu time      1.7403: real time      1.7455
    CORREC:  cpu time      3.1110: real time      3.1199
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2706: real time      7.2916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3942056E-05  (-0.4084897E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1748694 magnetization      -0.0304540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.73050572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32500171
  PAW double counting   =     84740.85849310   -92174.60023194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.26070909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38168495 eV

  energy without entropy =    -1006.38168495  energy(sigma->0) =    -1006.38168495


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4405
    SETDIJ:  cpu time      1.8595: real time      1.8645
    TRIAL :  cpu time      1.7349: real time      1.7393
    CORREC:  cpu time      3.1474: real time      3.1550
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3201: real time      7.3393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3880516E-05  (-0.3459869E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1750873 magnetization      -0.0304692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.73521522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32614674
  PAW double counting   =     84740.70938192   -92174.42339303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.28487624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38168884 eV

  energy without entropy =    -1006.38168884  energy(sigma->0) =    -1006.38168884


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.8329: real time      1.8373
    TRIAL :  cpu time      1.7984: real time      1.8029
    CORREC:  cpu time     12.7696: real time     12.8009
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time     16.9919: real time     17.0335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400331E-05  (-0.5886770E-06)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1744362 magnetization      -0.0304971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63920.81700036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32979276
  PAW double counting   =     84740.72042749   -92174.46146841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.17971071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38169224 eV

  energy without entropy =    -1006.38169224  energy(sigma->0) =    -1006.38169224


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.8473: real time      1.8516
    TRIAL :  cpu time      1.8002: real time      1.8047
    CORREC:  cpu time      3.1807: real time      3.1885
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4183: real time      7.4366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6904447E-05  (-0.1924496E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1740355 magnetization      -0.0304887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.12808799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34687678
  PAW double counting   =     84740.18751644   -92173.92913543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.88513594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38169914 eV

  energy without entropy =    -1006.38169914  energy(sigma->0) =    -1006.38169914


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.8453: real time      1.8497
    TRIAL :  cpu time      1.7397: real time      1.7442
    CORREC:  cpu time      3.1727: real time      3.1804
    CHARGE:  cpu time      0.1663: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      7.3730: real time      7.3910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018007E-04  (-0.4851093E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1736660 magnetization      -0.0304806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.06437693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34456366
  PAW double counting   =     84740.09596981   -92173.80148378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.98265907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38171932 eV

  energy without entropy =    -1006.38171932  energy(sigma->0) =    -1006.38171932


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4860: real time      0.4871
    SETDIJ:  cpu time      1.8445: real time      1.8489
    TRIAL :  cpu time      1.7318: real time      1.7362
    CORREC:  cpu time      3.2113: real time      3.2192
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4123: real time      7.4307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5304304E-05  (-0.1675467E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1735758 magnetization      -0.0304819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.01793815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34301874
  PAW double counting   =     84740.00540912   -92173.68015144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.05832988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38172462 eV

  energy without entropy =    -1006.38172462  energy(sigma->0) =    -1006.38172462


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.8721: real time      1.8765
    TRIAL :  cpu time      1.7079: real time      1.7122
    CORREC:  cpu time     12.7214: real time     12.7525
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time     16.8865: real time     16.9282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569904E-05  (-0.9046675E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1731882 magnetization      -0.0305274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.03209739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34384336
  PAW double counting   =     84739.97175796   -92173.64405233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.04744479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38172619 eV

  energy without entropy =    -1006.38172619  energy(sigma->0) =    -1006.38172619


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4338
    SETDIJ:  cpu time      1.8577: real time      1.8620
    TRIAL :  cpu time      1.7789: real time      1.7834
    CORREC:  cpu time      3.2425: real time      3.2505
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.4498: real time      7.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1446587E-04  (-0.2773471E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1723681 magnetization      -0.0304874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.42086402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36270026
  PAW double counting   =     84739.68075148   -92173.40745419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.62311225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38171173 eV

  energy without entropy =    -1006.38171173  energy(sigma->0) =    -1006.38171173


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      1.8047: real time      1.8092
    CORREC:  cpu time      3.1994: real time      3.2073
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.4514: real time      7.4697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2952549E-04  (-0.3011131E-05)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1720991 magnetization      -0.0304794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.26999733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35695594
  PAW double counting   =     84739.51462374   -92173.16402133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.84556927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38174125 eV

  energy without entropy =    -1006.38174125  energy(sigma->0) =    -1006.38174125


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4297
    SETDIJ:  cpu time      1.8594: real time      1.8638
    TRIAL :  cpu time      1.8570: real time      1.8616
    CORREC:  cpu time      3.1789: real time      3.1867
    CHARGE:  cpu time      0.1750: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      7.5001: real time      7.5187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3492532E-05  (-0.3131211E-06)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1720716 magnetization      -0.0304813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.22538533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35531638
  PAW double counting   =     84739.46393435   -92173.08918199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.91269515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38174475 eV

  energy without entropy =    -1006.38174475  energy(sigma->0) =    -1006.38174475


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4350
    SETDIJ:  cpu time      1.8457: real time      1.8501
    TRIAL :  cpu time      1.7853: real time      1.7898
    CORREC:  cpu time      3.1586: real time      3.1663
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3614: real time      7.3798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385779E-06  (-0.1093784E-06)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1720605 magnetization      -0.0304821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.22782920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35547385
  PAW double counting   =     84739.46510318   -92173.08950954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.91125016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38174489 eV

  energy without entropy =    -1006.38174489  energy(sigma->0) =    -1006.38174489


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




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4318: real time      0.4328
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.8754: real time      1.8802
    CORREC:  cpu time      3.2655: real time      3.2735
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5758: real time      7.5947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1654116E-06  (-0.8269886E-07)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1720435 magnetization      -0.0304811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.23352023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35574090
  PAW double counting   =     84739.46996230   -92173.09510852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.90508616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38174472 eV

  energy without entropy =    -1006.38174472  energy(sigma->0) =    -1006.38174472


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




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4288
    SETDIJ:  cpu time      1.8826: real time      1.8870
    TRIAL :  cpu time      1.9409: real time      1.9458
    CORREC:  cpu time      3.2580: real time      3.2660
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.6497: real time      7.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1062144E-06  (-0.7446979E-07)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1720192 magnetization      -0.0304796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.23673239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35589426
  PAW double counting   =     84739.47238625   -92173.09740362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.90215611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38174461 eV

  energy without entropy =    -1006.38174461  energy(sigma->0) =    -1006.38174461


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




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4251: real time      0.4261
    SETDIJ:  cpu time      1.8445: real time      1.8488
    TRIAL :  cpu time      1.8373: real time      1.8420
    CORREC:  cpu time      3.2253: real time      3.2332
    EDDIAG:  cpu time      0.5102: real time      0.5114
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.9817: real time      8.0015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3755849E-07  (-0.6283176E-07)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1719947 magnetization      -0.0304782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.24356643
  Ewald energy   TEWEN  =     -5852.49414104
  -Hartree energ DENC   =    -63921.23927504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35602616
  PAW double counting   =     84739.47383546   -92173.09823295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.90036519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38174458 eV

  energy without entropy =    -1006.38174458  energy(sigma->0) =    -1006.38174458


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


  average scaling for gradient   0.5216


 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 -86.5549       2 -52.8037       3 -52.0543       4 -52.4845       5 -53.3468
       6 -52.1429       7 -52.2723       8 -53.2121       9 -53.4704      10-104.5589
      11-105.3461      12-105.1177      13-105.1278      14-104.7039      15-105.0888
      16-104.4557      17-105.2096      18-105.5307      19-105.7984      20-104.5902
      21-106.0583      22-105.0415      23-104.4839      24 -85.6463      25 -85.5397
      26 -85.1241      27 -85.1162      28 -85.3700      29 -85.4060      30 -85.6436
      31 -84.2683      32 -85.0936      33 -84.9190      34 -84.3799      35 -84.8585
      36 -85.4129      37 -85.0902      38-124.8517      39-125.7559      40-124.0698
      41-125.3137      42-124.2502      43-124.2678      44-125.2099      45-125.5431
      46-125.4274      47-125.0324      48-125.5620      49-125.2405      50-125.1982
      51-125.5736      52-125.3196      53-124.5757      54-124.8394      55-125.8604
      56-122.6193      57-125.7839      58-124.6131      59-126.7805      60-123.5965
      61-123.6398      62-126.5742      63-123.8376      64-125.1633      65-122.3545
      66-123.8028      67-124.5669      68-122.4685      69-126.6494      70-125.8316
      71-125.7990      72-125.2162      73-125.7907      74-124.5362      75-123.8679
      76-125.0072      77-126.2360      78-125.0768      79-125.0560      80-125.5235
      81-125.0278      82-125.0721      83-125.3111      84-123.5040      85-125.9925
      86-123.5403      87-125.8210      88-123.8275      89-124.5142      90-125.5791
      91-126.2528      92-124.5768      93-124.7949      94-125.5056      95-125.3236
      96-125.1524      97-125.4490      98-125.3413      99-125.5109     100-124.5631
     101-124.9591     102-124.9956     103-125.1634     104-124.9772     105-125.6271
     106-125.4095     107-125.0729     108-124.7358     109-125.2722
 
 
 
 E-fermi :   1.2240     XC(G=0):  -6.8466     alpha+bet : -6.3294

 Fermi energy:         1.2239560538

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4210      1.00000
      2    -139.2935      1.00000
      3    -139.1565      1.00000
      4    -138.7389      1.00000
      5    -138.4247      1.00000
      6    -138.2086      1.00000
      7    -138.0759      1.00000
      8    -137.9884      1.00000
      9    -113.8583      1.00000
     10    -106.8828      1.00000
     11    -106.6239      1.00000
     12    -106.3552      1.00000
     13    -106.1690      1.00000
     14    -106.0324      1.00000
     15    -105.9517      1.00000
     16    -105.9421      1.00000
     17    -105.9131      1.00000
     18    -105.8647      1.00000
     19    -105.5260      1.00000
     20    -105.4119      1.00000
     21    -105.3822      1.00000
     22    -105.3085      1.00000
     23    -105.2791      1.00000
     24     -93.6595      1.00000
     25     -93.6424      1.00000
     26     -93.6165      1.00000
     27     -93.5407      1.00000
     28     -93.5244      1.00000
     29     -93.4674      1.00000
     30     -93.4124      1.00000
     31     -93.3765      1.00000
     32     -93.3323      1.00000
     33     -92.9902      1.00000
     34     -92.9648      1.00000
     35     -92.9066      1.00000
     36     -92.6840      1.00000
     37     -92.6441      1.00000
     38     -92.5916      1.00000
     39     -92.4814      1.00000
     40     -92.4141      1.00000
     41     -92.3706      1.00000
     42     -92.3451      1.00000
     43     -92.2983      1.00000
     44     -92.2593      1.00000
     45     -92.2291      1.00000
     46     -92.2024      1.00000
     47     -92.1487      1.00000
     48     -69.7927      1.00000
     49     -69.7803      1.00000
     50     -69.6890      1.00000
     51     -66.6255      1.00000
     52     -66.6122      1.00000
     53     -66.5978      1.00000
     54     -66.3686      1.00000
     55     -66.3488      1.00000
     56     -66.3395      1.00000
     57     -66.1146      1.00000
     58     -66.0896      1.00000
     59     -66.0471      1.00000
     60     -65.9292      1.00000
     61     -65.8944      1.00000
     62     -65.8709      1.00000
     63     -65.7911      1.00000
     64     -65.7704      1.00000
     65     -65.7238      1.00000
     66     -65.7148      1.00000
     67     -65.7125      1.00000
     68     -65.6825      1.00000
     69     -65.6807      1.00000
     70     -65.6601      1.00000
     71     -65.6592      1.00000
     72     -65.6440      1.00000
     73     -65.6382      1.00000
     74     -65.6211      1.00000
     75     -65.6004      1.00000
     76     -65.5824      1.00000
     77     -65.5587      1.00000
     78     -65.2954      1.00000
     79     -65.2690      1.00000
     80     -65.1978      1.00000
     81     -65.1929      1.00000
     82     -65.1465      1.00000
     83     -65.1423      1.00000
     84     -65.1289      1.00000
     85     -65.0922      1.00000
     86     -65.0807      1.00000
     87     -65.0639      1.00000
     88     -65.0579      1.00000
     89     -65.0498      1.00000
     90     -65.0098      1.00000
     91     -64.9646      1.00000
     92     -64.9448      1.00000
     93     -25.4748      1.00000
     94     -25.3659      1.00000
     95     -25.2312      1.00000
     96     -24.5660      1.00000
     97     -24.5442      1.00000
     98     -24.5299      1.00000
     99     -24.4697      1.00000
    100     -24.3782      1.00000
    101     -24.2851      1.00000
    102     -24.2508      1.00000
    103     -24.1759      1.00000
    104     -24.0831      1.00000
    105     -23.7230      1.00000
    106     -23.6004      1.00000
    107     -23.2497      1.00000
    108     -22.8944      1.00000
    109     -22.8683      1.00000
    110     -22.7892      1.00000
    111     -22.7368      1.00000
    112     -22.6543      1.00000
    113     -22.6246      1.00000
    114     -22.4711      1.00000
    115     -22.4283      1.00000
    116     -22.3987      1.00000
    117     -22.3715      1.00000
    118     -22.3067      1.00000
    119     -22.2589      1.00000
    120     -22.2379      1.00000
    121     -22.1599      1.00000
    122     -22.1558      1.00000
    123     -22.1382      1.00000
    124     -22.1089      1.00000
    125     -22.0935      1.00000
    126     -22.0441      1.00000
    127     -21.9754      1.00000
    128     -21.9449      1.00000
    129     -21.9288      1.00000
    130     -21.9112      1.00000
    131     -21.8950      1.00000
    132     -21.8660      1.00000
    133     -21.8466      1.00000
    134     -21.7867      1.00000
    135     -21.7575      1.00000
    136     -21.7526      1.00000
    137     -21.6968      1.00000
    138     -21.6759      1.00000
    139     -21.6359      1.00000
    140     -21.6151      1.00000
    141     -21.5460      1.00000
    142     -21.5059      1.00000
    143     -21.4308      1.00000
    144     -21.3148      1.00000
    145     -21.2681      1.00000
    146     -21.2329      1.00000
    147     -21.2197      1.00000
    148     -21.1752      1.00000
    149     -21.1218      1.00000
    150     -21.0691      1.00000
    151     -20.7197      1.00000
    152     -20.6680      1.00000
    153     -20.5437      1.00000
    154     -20.4977      1.00000
    155     -20.4246      1.00000
    156     -20.2151      1.00000
    157     -20.1656      1.00000
    158     -20.1333      1.00000
    159     -20.0729      1.00000
    160     -19.8694      1.00000
    161     -19.8069      1.00000
    162     -18.6997      1.00000
    163     -18.5524      1.00000
    164     -18.4189      1.00000
    165     -13.8641      1.00000
    166     -13.4980      1.00000
    167     -13.3927      1.00000
    168     -12.7361      1.00000
    169     -12.5284      1.00000
    170     -12.3781      1.00000
    171     -12.2438      1.00000
    172     -11.7040      1.00000
    173     -11.6012      1.00000
    174     -11.5516      1.00000
    175     -11.4973      1.00000
    176     -11.2908      1.00000
    177     -11.1287      1.00000
    178     -10.9119      1.00000
    179     -10.7551      1.00000
    180     -10.5768      1.00000
    181     -10.4634      1.00000
    182     -10.4131      1.00000
    183     -10.1587      1.00000
    184     -10.1285      1.00000
    185     -10.0545      1.00000
    186     -10.0057      1.00000
    187      -9.9266      1.00000
    188      -9.8535      1.00000
    189      -9.8008      1.00000
    190      -9.7224      1.00000
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    520       9.9092      0.00000
 Fermi energy:         1.2239560538

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4208      1.00000
      2    -139.2932      1.00000
      3    -139.1566      1.00000
      4    -138.7389      1.00000
      5    -138.4247      1.00000
      6    -138.2083      1.00000
      7    -138.0759      1.00000
      8    -137.9883      1.00000
      9    -113.9028      1.00000
     10    -106.8828      1.00000
     11    -106.6239      1.00000
     12    -106.3553      1.00000
     13    -106.1690      1.00000
     14    -106.0326      1.00000
     15    -105.9516      1.00000
     16    -105.9422      1.00000
     17    -105.9129      1.00000
     18    -105.8647      1.00000
     19    -105.5260      1.00000
     20    -105.4119      1.00000
     21    -105.3822      1.00000
     22    -105.3085      1.00000
     23    -105.2791      1.00000
     24     -93.6593      1.00000
     25     -93.6420      1.00000
     26     -93.6161      1.00000
     27     -93.5406      1.00000
     28     -93.5243      1.00000
     29     -93.4673      1.00000
     30     -93.4125      1.00000
     31     -93.3765      1.00000
     32     -93.3323      1.00000
     33     -92.9902      1.00000
     34     -92.9649      1.00000
     35     -92.9066      1.00000
     36     -92.6840      1.00000
     37     -92.6441      1.00000
     38     -92.5916      1.00000
     39     -92.4812      1.00000
     40     -92.4138      1.00000
     41     -92.3702      1.00000
     42     -92.3451      1.00000
     43     -92.2983      1.00000
     44     -92.2593      1.00000
     45     -92.2291      1.00000
     46     -92.2023      1.00000
     47     -92.1488      1.00000
     48     -69.8750      1.00000
     49     -69.8250      1.00000
     50     -69.7379      1.00000
     51     -66.6255      1.00000
     52     -66.6122      1.00000
     53     -66.5978      1.00000
     54     -66.3686      1.00000
     55     -66.3488      1.00000
     56     -66.3395      1.00000
     57     -66.1147      1.00000
     58     -66.0896      1.00000
     59     -66.0472      1.00000
     60     -65.9292      1.00000
     61     -65.8944      1.00000
     62     -65.8709      1.00000
     63     -65.7912      1.00000
     64     -65.7712      1.00000
     65     -65.7239      1.00000
     66     -65.7147      1.00000
     67     -65.7125      1.00000
     68     -65.6824      1.00000
     69     -65.6805      1.00000
     70     -65.6602      1.00000
     71     -65.6591      1.00000
     72     -65.6440      1.00000
     73     -65.6382      1.00000
     74     -65.6211      1.00000
     75     -65.6004      1.00000
     76     -65.5821      1.00000
     77     -65.5587      1.00000
     78     -65.2954      1.00000
     79     -65.2690      1.00000
     80     -65.1978      1.00000
     81     -65.1929      1.00000
     82     -65.1465      1.00000
     83     -65.1423      1.00000
     84     -65.1289      1.00000
     85     -65.0922      1.00000
     86     -65.0807      1.00000
     87     -65.0639      1.00000
     88     -65.0579      1.00000
     89     -65.0497      1.00000
     90     -65.0098      1.00000
     91     -64.9646      1.00000
     92     -64.9448      1.00000
     93     -25.4759      1.00000
     94     -25.3687      1.00000
     95     -25.2313      1.00000
     96     -24.5690      1.00000
     97     -24.5455      1.00000
     98     -24.5312      1.00000
     99     -24.4765      1.00000
    100     -24.3800      1.00000
    101     -24.2852      1.00000
    102     -24.2536      1.00000
    103     -24.1808      1.00000
    104     -24.0835      1.00000
    105     -23.7232      1.00000
    106     -23.6005      1.00000
    107     -23.2514      1.00000
    108     -22.8989      1.00000
    109     -22.8738      1.00000
    110     -22.7911      1.00000
    111     -22.7450      1.00000
    112     -22.6551      1.00000
    113     -22.6280      1.00000
    114     -22.4788      1.00000
    115     -22.4299      1.00000
    116     -22.4016      1.00000
    117     -22.3736      1.00000
    118     -22.3077      1.00000
    119     -22.2646      1.00000
    120     -22.2408      1.00000
    121     -22.1663      1.00000
    122     -22.1584      1.00000
    123     -22.1437      1.00000
    124     -22.1096      1.00000
    125     -22.0952      1.00000
    126     -22.0444      1.00000
    127     -21.9760      1.00000
    128     -21.9475      1.00000
    129     -21.9391      1.00000
    130     -21.9188      1.00000
    131     -21.8978      1.00000
    132     -21.8687      1.00000
    133     -21.8618      1.00000
    134     -21.7876      1.00000
    135     -21.7589      1.00000
    136     -21.7564      1.00000
    137     -21.6977      1.00000
    138     -21.6935      1.00000
    139     -21.6360      1.00000
    140     -21.6158      1.00000
    141     -21.5464      1.00000
    142     -21.5060      1.00000
    143     -21.4477      1.00000
    144     -21.3242      1.00000
    145     -21.3138      1.00000
    146     -21.2685      1.00000
    147     -21.2321      1.00000
    148     -21.1755      1.00000
    149     -21.1219      1.00000
    150     -21.0692      1.00000
    151     -20.7206      1.00000
    152     -20.6854      1.00000
    153     -20.5549      1.00000
    154     -20.5005      1.00000
    155     -20.4250      1.00000
    156     -20.2157      1.00000
    157     -20.1714      1.00000
    158     -20.1334      1.00000
    159     -20.0948      1.00000
    160     -19.8697      1.00000
    161     -19.8087      1.00000
    162     -18.7033      1.00000
    163     -18.5524      1.00000
    164     -18.4195      1.00000
    165     -13.8653      1.00000
    166     -13.4991      1.00000
    167     -13.3944      1.00000
    168     -12.7398      1.00000
    169     -12.5311      1.00000
    170     -12.3784      1.00000
    171     -12.2457      1.00000
    172     -11.7051      1.00000
    173     -11.6029      1.00000
    174     -11.5540      1.00000
    175     -11.5000      1.00000
    176     -11.2922      1.00000
    177     -11.1295      1.00000
    178     -10.9134      1.00000
    179     -10.7555      1.00000
    180     -10.5789      1.00000
    181     -10.4654      1.00000
    182     -10.4153      1.00000
    183     -10.1599      1.00000
    184     -10.1338      1.00000
    185     -10.0582      1.00000
    186     -10.0079      1.00000
    187      -9.9282      1.00000
    188      -9.8550      1.00000
    189      -9.8026      1.00000
    190      -9.7261      1.00000
    191      -9.6605      1.00000
    192      -9.6105      1.00000
    193      -9.5856      1.00000
    194      -9.4741      1.00000
    195      -9.4099      1.00000
    196      -9.3856      1.00000
    197      -9.3120      1.00000
    198      -9.1960      1.00000
    199      -9.1568      1.00000
    200      -9.1308      1.00000
    201      -9.0632      1.00000
    202      -9.0172      1.00000
    203      -8.9949      1.00000
    204      -8.9392      1.00000
    205      -8.8724      1.00000
    206      -8.7757      1.00000
    207      -8.7371      1.00000
    208      -8.6788      1.00000
    209      -8.6418      1.00000
    210      -8.6023      1.00000
    211      -8.5537      1.00000
    212      -8.5352      1.00000
    213      -8.4826      1.00000
    214      -8.4272      1.00000
    215      -8.3803      1.00000
    216      -8.3328      1.00000
    217      -8.2081      1.00000
    218      -8.1602      1.00000
    219      -7.9220      1.00000
    220      -7.8776      1.00000
    221      -7.7139      1.00000
    222      -7.6777      1.00000
    223      -7.6531      1.00000
    224      -7.5090      1.00000
    225      -7.3864      1.00000
    226      -7.3357      1.00000
    227      -7.2396      1.00000
    228      -7.1811      1.00000
    229      -6.9999      1.00000
    230      -6.9071      1.00000
    231      -6.8609      1.00000
    232      -6.8484      1.00000
    233      -6.8156      1.00000
    234      -6.8058      1.00000
    235      -6.7114      1.00000
    236      -6.6926      1.00000
    237      -6.6227      1.00000
    238      -6.5549      1.00000
    239      -6.5471      1.00000
    240      -6.5268      1.00000
    241      -6.5033      1.00000
    242      -6.4344      1.00000
    243      -6.4188      1.00000
    244      -6.3793      1.00000
    245      -6.3591      1.00000
    246      -6.3389      1.00000
    247      -6.3153      1.00000
    248      -6.2901      1.00000
    249      -6.2759      1.00000
    250      -6.2608      1.00000
    251      -6.2425      1.00000
    252      -6.2204      1.00000
    253      -6.1789      1.00000
    254      -6.1727      1.00000
    255      -6.1245      1.00000
    256      -6.1039      1.00000
    257      -6.0824      1.00000
    258      -6.0305      1.00000
    259      -6.0002      1.00000
    260      -5.9697      1.00000
    261      -5.9352      1.00000
    262      -5.8899      1.00000
    263      -5.8394      1.00000
    264      -5.7715      1.00000
    265      -5.7366      1.00000
    266      -5.7035      1.00000
    267      -5.6499      1.00000
    268      -5.6451      1.00000
    269      -5.6120      1.00000
    270      -5.5573      1.00000
    271      -5.5331      1.00000
    272      -5.4662      1.00000
    273      -5.4265      1.00000
    274      -5.3984      1.00000
    275      -5.3758      1.00000
    276      -5.2675      1.00000
    277      -5.2379      1.00000
    278      -5.2210      1.00000
    279      -5.2045      1.00000
    280      -5.1970      1.00000
    281      -5.1562      1.00000
    282      -5.1362      1.00000
    283      -5.1288      1.00000
    284      -5.1111      1.00000
    285      -5.0521      1.00000
    286      -5.0163      1.00000
    287      -4.9937      1.00000
    288      -4.9842      1.00000
    289      -4.9381      1.00000
    290      -4.9241      1.00000
    291      -4.8936      1.00000
    292      -4.8660      1.00000
    293      -4.8534      1.00000
    294      -4.7991      1.00000
    295      -4.7879      1.00000
    296      -4.7683      1.00000
    297      -4.7290      1.00000
    298      -4.7157      1.00000
    299      -4.6593      1.00000
    300      -4.6495      1.00000
    301      -4.6156      1.00000
    302      -4.5896      1.00000
    303      -4.5653      1.00000
    304      -4.5453      1.00000
    305      -4.4944      1.00000
    306      -4.4925      1.00000
    307      -4.4646      1.00000
    308      -4.4554      1.00000
    309      -4.4253      1.00000
    310      -4.3884      1.00000
    311      -4.3695      1.00000
    312      -4.3630      1.00000
    313      -4.3481      1.00000
    314      -4.3264      1.00000
    315      -4.2977      1.00000
    316      -4.2807      1.00000
    317      -4.2211      1.00000
    318      -4.2002      1.00000
    319      -4.1388      1.00000
    320      -4.1136      1.00000
    321      -4.1097      1.00000
    322      -4.0812      1.00000
    323      -4.0601      1.00000
    324      -4.0456      1.00000
    325      -4.0181      1.00000
    326      -4.0101      1.00000
    327      -3.9934      1.00000
    328      -3.9572      1.00000
    329      -3.9172      1.00000
    330      -3.9060      1.00000
    331      -3.9035      1.00000
    332      -3.8862      1.00000
    333      -3.8721      1.00000
    334      -3.8566      1.00000
    335      -3.8258      1.00000
    336      -3.7987      1.00000
    337      -3.7942      1.00000
    338      -3.7573      1.00000
    339      -3.7359      1.00000
    340      -3.7243      1.00000
    341      -3.6792      1.00000
    342      -3.6621      1.00000
    343      -3.6391      1.00000
    344      -3.6061      1.00000
    345      -3.5964      1.00000
    346      -3.5226      1.00000
    347      -3.5110      1.00000
    348      -3.4713      1.00000
    349      -3.4541      1.00000
    350      -3.4136      1.00000
    351      -3.3979      1.00000
    352      -3.3753      1.00000
    353      -3.3451      1.00000
    354      -3.3151      1.00000
    355      -3.2994      1.00000
    356      -3.2316      1.00000
    357      -3.1968      1.00000
    358      -3.1772      1.00000
    359      -3.1337      1.00000
    360      -3.1137      1.00000
    361      -3.0694      1.00000
    362      -3.0436      1.00000
    363      -3.0063      1.00000
    364      -2.9583      1.00000
    365      -2.9458      1.00000
    366      -2.9398      1.00000
    367      -2.8947      1.00000
    368      -2.8386      1.00000
    369      -2.8228      1.00000
    370      -2.7657      1.00000
    371      -2.7180      1.00000
    372      -2.6594      1.00000
    373      -2.5491      1.00000
    374      -2.4483      1.00000
    375      -2.3834      1.00000
    376      -2.2593      1.00000
    377      -2.1707      1.00000
    378      -2.1084      1.00000
    379      -2.0271      1.00000
    380      -1.9058      1.00000
    381      -0.5857      1.00000
    382      -0.5231      1.00000
    383      -0.4668      1.00000
    384      -0.3800      1.00000
    385      -0.3329      1.00000
    386       0.9794      1.00000
    387       3.7084      0.00000
    388       4.3071      0.00000
    389       4.5032      0.00000
    390       4.6384      0.00000
    391       4.8964      0.00000
    392       5.0228      0.00000
    393       5.0476      0.00000
    394       5.1094      0.00000
    395       5.3725      0.00000
    396       5.4611      0.00000
    397       5.5128      0.00000
    398       5.7450      0.00000
    399       5.8143      0.00000
    400       5.8766      0.00000
    401       5.9401      0.00000
    402       5.9916      0.00000
    403       6.0065      0.00000
    404       6.0179      0.00000
    405       6.0385      0.00000
    406       6.0927      0.00000
    407       6.2031      0.00000
    408       6.2290      0.00000
    409       6.3289      0.00000
    410       6.4053      0.00000
    411       6.5090      0.00000
    412       6.6137      0.00000
    413       6.6547      0.00000
    414       6.7151      0.00000
    415       6.7497      0.00000
    416       6.8006      0.00000
    417       6.8285      0.00000
    418       6.8361      0.00000
    419       6.8876      0.00000
    420       6.8957      0.00000
    421       6.9470      0.00000
    422       6.9842      0.00000
    423       7.0114      0.00000
    424       7.0331      0.00000
    425       7.0738      0.00000
    426       7.1129      0.00000
    427       7.1148      0.00000
    428       7.1556      0.00000
    429       7.1855      0.00000
    430       7.1961      0.00000
    431       7.2494      0.00000
    432       7.2784      0.00000
    433       7.2838      0.00000
    434       7.3438      0.00000
    435       7.3487      0.00000
    436       7.3709      0.00000
    437       7.3890      0.00000
    438       7.4227      0.00000
    439       7.4401      0.00000
    440       7.4748      0.00000
    441       7.5038      0.00000
    442       7.5514      0.00000
    443       7.5621      0.00000
    444       7.6185      0.00000
    445       7.6332      0.00000
    446       7.6643      0.00000
    447       7.6850      0.00000
    448       7.7171      0.00000
    449       7.7350      0.00000
    450       7.7614      0.00000
    451       7.7914      0.00000
    452       7.8261      0.00000
    453       7.8391      0.00000
    454       7.8911      0.00000
    455       7.9060      0.00000
    456       7.9380      0.00000
    457       7.9495      0.00000
    458       7.9686      0.00000
    459       8.0095      0.00000
    460       8.0152      0.00000
    461       8.0694      0.00000
    462       8.0932      0.00000
    463       8.1121      0.00000
    464       8.1362      0.00000
    465       8.1760      0.00000
    466       8.2014      0.00000
    467       8.2104      0.00000
    468       8.2235      0.00000
    469       8.2690      0.00000
    470       8.3203      0.00000
    471       8.3294      0.00000
    472       8.3765      0.00000
    473       8.3934      0.00000
    474       8.4028      0.00000
    475       8.4535      0.00000
    476       8.4723      0.00000
    477       8.5098      0.00000
    478       8.5133      0.00000
    479       8.5577      0.00000
    480       8.5635      0.00000
    481       8.6398      0.00000
    482       8.6877      0.00000
    483       8.7130      0.00000
    484       8.7415      0.00000
    485       8.7527      0.00000
    486       8.7905      0.00000
    487       8.7951      0.00000
    488       8.8334      0.00000
    489       8.9158      0.00000
    490       8.9327      0.00000
    491       8.9658      0.00000
    492       8.9889      0.00000
    493       9.0340      0.00000
    494       9.0581      0.00000
    495       9.1059      0.00000
    496       9.1362      0.00000
    497       9.1587      0.00000
    498       9.1775      0.00000
    499       9.1962      0.00000
    500       9.2216      0.00000
    501       9.2767      0.00000
    502       9.2976      0.00000
    503       9.3407      0.00000
    504       9.3555      0.00000
    505       9.3779      0.00000
    506       9.4130      0.00000
    507       9.4451      0.00000
    508       9.4618      0.00000
    509       9.4805      0.00000
    510       9.5342      0.00000
    511       9.5827      0.00000
    512       9.6094      0.00000
    513       9.6404      0.00000
    514       9.6749      0.00000
    515       9.7132      0.00000
    516       9.7919      0.00000
    517       9.8141      0.00000
    518       9.8299      0.00000
    519       9.8629      0.00000
    520       9.9040      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
-79.916  16.021 -16.307  -0.012   0.022   0.014  -0.011   0.018
 16.021   3.750  -6.497   0.002  -0.006  -0.002   0.003  -0.004
-16.307  -6.497  15.860  -0.019  -0.021   0.030  -0.010  -0.012
 -0.012   0.002  -0.019 -73.190   0.009  -0.006 -63.820   0.012
  0.022  -0.006  -0.021   0.009 -73.122   0.005   0.012 -63.760
  0.014  -0.002   0.030  -0.006   0.005 -73.171  -0.011  -0.002
 -0.011   0.003  -0.010 -63.820   0.012  -0.011 -55.700   0.014
  0.018  -0.004  -0.012   0.012 -63.760  -0.002   0.014 -55.647
  0.013  -0.003   0.016  -0.011  -0.002 -63.796  -0.014  -0.007
 -0.015  -0.001   0.028   8.611  -0.038   0.055   5.050  -0.043
  0.013   0.001   0.029  -0.038   8.618   0.062  -0.043   5.053
  0.020   0.003  -0.043   0.055   0.062   8.548   0.062   0.069
 -0.010  -0.030   0.035  -0.003   0.008  -0.017  -0.005   0.007
  0.012   0.021  -0.026   0.032  -0.004   0.008   0.030  -0.002
  0.035  -0.010   0.008   0.001   0.046  -0.000   0.000   0.043
  0.000  -0.033   0.037   0.008  -0.001   0.022   0.007  -0.003
  0.013   0.017  -0.022  -0.012  -0.005   0.002  -0.013  -0.005
 -0.039   0.014   0.070  -0.002  -0.005   0.008  -0.003  -0.003
  0.022  -0.010  -0.045  -0.025   0.006  -0.005  -0.021   0.006
 -0.042   0.007   0.026  -0.001  -0.030   0.000  -0.002  -0.025
 -0.050   0.016   0.074  -0.005  -0.004  -0.019  -0.003  -0.004
  0.018  -0.008  -0.039  -0.000   0.003  -0.003  -0.001   0.002
  0.083   0.040  -0.016   0.027   0.004  -0.015   0.027   0.004
 -0.055  -0.028   0.011  -0.006  -0.020   0.004  -0.007  -0.020
  0.041   0.007   0.000   0.008  -0.007  -0.013   0.008  -0.011
  0.095   0.042  -0.018   0.004   0.030  -0.010   0.004   0.029
 -0.047  -0.024   0.011   0.020  -0.002   0.026   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.012   0.005
  0.003   0.002   0.000  -0.020  -0.023   0.023  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.018  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.002  -0.006   0.013  -0.019  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.007   0.007  -0.032  -0.019   0.047  -0.034  -0.019
 -0.006   0.002  -0.005   0.032   0.042  -0.049   0.038   0.047
 -0.000  -0.001  -0.001  -0.022  -0.023   0.001  -0.020  -0.027
 -0.008  -0.002  -0.006   0.023  -0.002  -0.031   0.025   0.001
  0.002   0.003   0.002   0.001   0.021  -0.015  -0.000   0.028
  0.005   0.000   0.004   0.002  -0.025   0.028   0.006  -0.027
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.954  16.043 -16.295  -0.004   0.031   0.001  -0.004   0.028
 16.043   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.295  -6.572  15.434   0.001   0.011  -0.005   0.001   0.001
 -0.004  -0.003   0.001 -73.250   0.035  -0.030 -63.864   0.030
  0.031  -0.010   0.011   0.035 -73.158  -0.009   0.030 -63.785
  0.001   0.005  -0.005  -0.030  -0.009 -73.183  -0.026  -0.009
 -0.004  -0.003   0.001 -63.864   0.030  -0.026 -55.736   0.026
  0.028  -0.011   0.001   0.030 -63.785  -0.009   0.026 -55.667
  0.000   0.006  -0.001  -0.026  -0.009 -63.806  -0.023  -0.008
  0.010   0.008  -0.013   8.597   0.016  -0.010   5.026   0.011
  0.048   0.012  -0.054   0.016   8.628   0.002   0.011   5.052
 -0.021  -0.012   0.029  -0.010   0.002   8.621  -0.004   0.007
 -0.035   0.003  -0.027  -0.005  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.035   0.001  -0.000   0.029   0.000
  0.036  -0.004  -0.004   0.001   0.040   0.002   0.001   0.035
 -0.013  -0.002  -0.022  -0.000  -0.006   0.034   0.001  -0.004
  0.038  -0.004   0.018  -0.004  -0.000  -0.004  -0.005  -0.001
  0.014  -0.008   0.049   0.009   0.007  -0.014   0.009   0.005
 -0.025   0.008  -0.032  -0.033  -0.005   0.007  -0.032  -0.005
 -0.035   0.002   0.017   0.001  -0.028  -0.006   0.001  -0.029
 -0.008  -0.006   0.050   0.007   0.011  -0.042   0.005   0.010
 -0.023   0.006  -0.031  -0.007  -0.004   0.011  -0.004  -0.003
  0.000   0.021  -0.013  -0.015  -0.012   0.030  -0.015  -0.012
  0.015  -0.014   0.011   0.032   0.010  -0.012   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.020   0.022  -0.013  -0.012  -0.016   0.047  -0.012  -0.016
  0.011  -0.013   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.001   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.001  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.006  -0.009  -0.001  -0.001   0.003   0.002   0.001   0.005
 -0.001   0.000   0.000  -0.018  -0.018  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.001   0.005  -0.029   0.002   0.005  -0.025
  0.002   0.001  -0.001  -0.009   0.010  -0.008  -0.008   0.011
  0.004   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.004   1.194  -0.001  -0.008  -0.192   0.053   0.008   0.206  -0.056  -0.001  -0.007   0.003   0.154  -0.104   0.017   0.161
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.008   0.001   2.262   0.173  -0.254  -0.298  -0.185   0.272   0.009   0.005  -0.007  -0.002  -0.033   0.011   0.045
  0.001  -0.192   0.002   0.173   2.286  -0.282  -0.185  -0.321   0.301   0.005   0.010  -0.008   0.038  -0.010   0.033   0.012
  0.001   0.053  -0.002  -0.254  -0.282   2.584   0.272   0.301  -0.643  -0.007  -0.008   0.018  -0.123   0.040  -0.036  -0.101
  0.000   0.008  -0.001  -0.298  -0.185   0.272   0.342   0.198  -0.290  -0.009  -0.005   0.008   0.002   0.035  -0.012  -0.050
 -0.001   0.206  -0.002  -0.185  -0.321   0.301   0.198   0.363  -0.321  -0.005  -0.010   0.009  -0.042   0.011  -0.037  -0.013
 -0.001  -0.056   0.002   0.272   0.301  -0.643  -0.290  -0.321   0.711   0.008   0.009  -0.018   0.134  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.009   0.005  -0.007  -0.009  -0.005   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.005   0.010  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.018  -0.000  -0.000   0.000  -0.004   0.001  -0.001  -0.003
  0.000   0.154  -0.000  -0.002   0.038  -0.123   0.002  -0.042   0.134  -0.000   0.001  -0.004   1.974   0.018  -0.001  -0.024
 -0.000  -0.104   0.000  -0.033  -0.010   0.040   0.035   0.011  -0.044  -0.000  -0.000   0.001   0.018   1.989   0.001   0.021
 -0.000   0.017  -0.000   0.011   0.033  -0.036  -0.012  -0.037   0.039   0.000   0.002  -0.001  -0.001   0.001   1.997  -0.006
  0.000   0.161  -0.000   0.045   0.012  -0.101  -0.050  -0.013   0.110   0.002  -0.000  -0.003  -0.024   0.021  -0.006   1.973
 -0.000  -0.096   0.000  -0.104  -0.021   0.038   0.113   0.023  -0.041  -0.004  -0.001   0.001   0.015  -0.016  -0.001   0.021
  0.000  -0.013  -0.000  -0.021  -0.016   0.035   0.023   0.018  -0.037  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.005   0.000   0.014   0.014  -0.016  -0.015  -0.015   0.017   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.014   0.010   0.005  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.020   0.034   0.017   0.022  -0.037  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.019  -0.007  -0.011   0.020   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.018   0.010   0.009  -0.016  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.013  -0.017  -0.010  -0.011   0.016   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.010  -0.015  -0.008  -0.010   0.012   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.002  -0.002  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.750   0.001   0.178   0.341  -0.321  -0.194  -0.371   0.350   0.006   0.010  -0.010   0.132  -0.103   0.026   0.135
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.178  -0.000  -0.053  -0.069   0.072   0.057   0.078  -0.083  -0.002  -0.002   0.002  -0.057   0.063  -0.019  -0.024
  0.000   0.341  -0.001  -0.069  -0.143   0.126   0.078   0.157  -0.141  -0.002  -0.004   0.004  -0.035   0.047   0.039  -0.069
 -0.001  -0.321   0.001   0.072   0.126  -0.149  -0.083  -0.141   0.167   0.002   0.004  -0.004   0.071  -0.031   0.036   0.091
 -0.000  -0.194   0.001   0.057   0.078  -0.083  -0.062  -0.088   0.095   0.002   0.003  -0.003   0.063  -0.068   0.020   0.026
 -0.000  -0.371   0.001   0.078   0.157  -0.141  -0.088  -0.171   0.158   0.003   0.005  -0.005   0.038  -0.051  -0.043   0.075
  0.001   0.350  -0.001  -0.083  -0.141   0.167   0.095   0.158  -0.187  -0.003  -0.005   0.005  -0.078   0.033  -0.039  -0.099
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.010  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.003
  0.000   0.132  -0.001  -0.057  -0.035   0.071   0.063   0.038  -0.078  -0.002  -0.001   0.003  -0.016   0.015  -0.002  -0.020
 -0.000  -0.103   0.001   0.063   0.047  -0.031  -0.068  -0.051   0.033   0.002   0.002  -0.001   0.015  -0.007   0.002   0.016
  0.000   0.026  -0.000  -0.019   0.039   0.036   0.020  -0.043  -0.039  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.135  -0.001  -0.024  -0.069   0.091   0.026   0.075  -0.099  -0.001  -0.003   0.003  -0.020   0.016  -0.002  -0.015
 -0.000  -0.081   0.001   0.002   0.023  -0.068  -0.002  -0.025   0.074  -0.000   0.001  -0.003   0.011  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.004   0.004   0.000   0.000  -0.000  -0.006  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.007
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.004  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2425: real time      0.2431
    STRESS:  cpu time      2.6151: real time      2.6213
    FORCOR:  cpu time      0.4177: real time      0.4187
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.24357  1030.24357  1030.24357
  Ewald    1622.83781  1816.05037 -9291.73198  -257.20761  -786.24570 -1767.95495
  Hartree 24388.62198 24550.93298 14981.68612  -231.14727  -755.47282 -1632.63233
  E(xc)   -4579.21622 -4579.81110 -4579.55141     0.45739     0.00896     0.24830
  Local  -41440.83500-41787.57381-21108.87230   475.28359  1544.23724  3396.73516
  n-local   431.21209   437.26391   423.33048    -3.41584    -0.71703    -3.10028
  augment  3756.90801  3755.37009  3756.36514     2.55194    -0.45749     1.25592
  Kinetic 14790.47361 14777.63921 14788.33961    13.44925    -1.25583     5.31019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24585     0.11522    -0.19078    -0.02854     0.09735    -0.13799
  in kB       0.17728     0.08309    -0.13757    -0.02058     0.07020    -0.09951
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.84
      direct lattice vectors                 reciprocal lattice vectors
    13.866487934  0.037173781  0.071272552     0.072008535  0.041338923 -0.000592077
    -6.902552123 12.023603235  0.000249195    -0.000221069  0.083042838 -0.000302594
     0.081450094  0.048703379 13.306458154    -0.000385691 -0.000222976  0.075154655

  length of vectors
    13.866720927 13.864063640 13.306796562     0.083033043  0.083043684  0.075155976


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.210E+03 -.207E+03 0.293E+03   -.214E+03 0.209E+03 -.284E+03   0.392E+01 -.195E+01 -.882E+01
   0.191E+02 -.175E+03 -.321E+03   -.846E+01 0.176E+03 0.320E+03   -.106E+02 -.942E+00 0.564E+00
   -.442E+02 -.335E+03 -.356E+03   0.487E+02 0.343E+03 0.358E+03   -.453E+01 -.816E+01 -.184E+01
   -.244E+03 0.271E+02 -.308E+03   0.238E+03 -.354E+02 0.311E+03   0.584E+01 0.830E+01 -.250E+01
   -.368E+03 0.110E+03 -.430E+03   0.356E+03 -.111E+03 0.428E+03   0.113E+02 0.433E+00 0.147E+01
   0.269E+03 -.163E+02 0.233E+03   -.278E+03 0.165E+02 -.235E+03   0.932E+01 -.236E+00 0.268E+01
   0.363E+03 -.284E+03 0.350E+03   -.372E+03 0.284E+03 -.351E+03   0.874E+01 -.446E+00 0.120E+01
   0.190E+03 0.245E+03 0.263E+03   -.184E+03 -.236E+03 -.260E+03   -.600E+01 -.970E+01 -.327E+01
   -.121E+03 0.558E+03 0.362E+03   0.124E+03 -.552E+03 -.360E+03   -.297E+01 -.547E+01 -.203E+01
   -.188E+03 -.195E+03 -.154E+03   0.182E+03 0.203E+03 0.155E+03   0.567E+01 -.802E+01 -.102E+01
   0.255E+03 0.728E+02 -.236E+03   -.251E+03 -.730E+02 0.238E+03   -.387E+01 0.249E+00 -.268E+01
   -.888E+02 -.287E+03 0.183E+03   0.935E+02 0.282E+03 -.187E+03   -.471E+01 0.402E+01 0.344E+01
   0.355E+03 0.231E+02 -.311E+03   -.353E+03 -.288E+02 0.314E+03   -.117E+01 0.572E+01 -.322E+01
   0.653E+02 -.171E+03 0.200E+03   -.769E+02 0.172E+03 -.205E+03   0.116E+02 -.870E+00 0.405E+01
   -.457E+03 -.279E+03 0.313E+03   0.468E+03 0.277E+03 -.319E+03   -.118E+02 0.202E+01 0.626E+01
   0.147E+03 -.121E+03 0.235E+03   -.157E+03 0.126E+03 -.240E+03   0.104E+02 -.432E+01 0.461E+01
   0.408E+03 -.426E+02 0.334E+03   -.409E+03 0.481E+02 -.336E+03   0.153E+01 -.551E+01 0.216E+01
   0.193E+03 -.816E+02 -.978E+02   -.197E+03 0.763E+02 0.101E+03   0.369E+01 0.536E+01 -.366E+01
   -.981E+02 0.222E+03 -.139E+03   0.968E+02 -.219E+03 0.139E+03   0.129E+01 -.341E+01 0.211E-01
   -.615E+00 -.189E+03 -.251E+03   0.274E+01 0.199E+03 0.257E+03   -.215E+01 -.991E+01 -.607E+01
   0.109E+03 0.176E+03 0.189E+03   -.108E+03 -.176E+03 -.189E+03   -.112E+01 0.584E+00 -.138E-01
   -.219E+03 0.258E+02 0.133E+03   0.218E+03 -.214E+02 -.133E+03   0.105E+01 -.446E+01 0.613E+00
   -.250E+02 -.296E+03 -.328E+03   0.257E+02 0.306E+03 0.333E+03   -.630E+00 -.107E+02 -.566E+01
   -.109E+02 0.123E+03 0.861E+02   0.991E+01 -.117E+03 -.825E+02   0.104E+01 -.654E+01 -.377E+01
   -.100E+03 -.781E+01 -.726E+02   0.988E+02 0.112E+02 0.696E+02   0.176E+01 -.354E+01 0.321E+01
   -.153E+02 -.731E+02 0.744E+02   0.139E+02 0.746E+02 -.731E+02   0.149E+01 -.150E+01 -.138E+01
   0.619E+02 0.225E+03 0.109E+03   -.657E+02 -.224E+03 -.108E+03   0.396E+01 -.966E+00 -.143E+01
   -.343E+02 0.872E+02 0.961E+02   0.360E+02 -.819E+02 -.936E+02   -.179E+01 -.550E+01 -.257E+01
   -.103E+03 0.393E+02 -.111E+03   0.974E+02 -.368E+02 0.108E+03   0.537E+01 -.264E+01 0.327E+01
   -.168E+03 0.478E+02 -.142E+03   0.163E+03 -.438E+02 0.138E+03   0.550E+01 -.423E+01 0.347E+01
   0.891E+02 -.281E+01 0.981E+02   -.888E+02 0.249E+01 -.978E+02   -.245E+00 0.354E+00 -.368E+00
   -.151E+03 -.903E+01 0.465E+02   0.151E+03 0.588E+01 -.442E+02   0.110E+00 0.333E+01 -.244E+01
   0.110E+03 0.978E+02 -.999E+02   -.111E+03 -.999E+02 0.976E+02   0.354E+00 0.220E+01 0.238E+01
   0.579E+02 -.676E+02 -.874E+02   -.582E+02 0.685E+02 0.873E+02   0.258E+00 -.103E+01 0.134E+00
   0.132E+02 0.993E+02 -.594E+02   -.931E+01 -.986E+02 0.579E+02   -.406E+01 -.642E+00 0.161E+01
   -.174E+03 -.164E+03 0.119E+03   0.174E+03 0.160E+03 -.115E+03   0.197E+00 0.514E+01 -.325E+01
   0.139E+03 0.112E+03 -.101E+03   -.137E+03 -.114E+03 0.992E+02   -.265E+01 0.190E+01 0.193E+01
   -.153E+03 0.135E+03 -.297E+03   0.170E+03 -.118E+03 0.323E+03   -.163E+02 -.174E+02 -.265E+02
   0.957E+01 0.205E+03 -.374E+03   -.139E+01 -.201E+03 0.405E+03   -.821E+01 -.473E+01 -.311E+02
   0.111E+03 -.199E+03 -.287E+03   -.121E+03 0.214E+03 0.296E+03   0.102E+02 -.150E+02 -.937E+01
   -.143E+03 0.243E+01 0.308E+03   0.141E+03 0.248E+02 -.332E+03   0.221E+01 -.274E+02 0.246E+02
   0.206E+03 -.215E+03 0.349E+03   -.216E+03 0.233E+03 -.365E+03   0.914E+01 -.185E+02 0.159E+02
   0.980E+02 -.194E+03 -.418E+03   -.111E+03 0.209E+03 0.431E+03   0.131E+02 -.155E+02 -.129E+02
   -.170E+03 -.124E+02 0.297E+03   0.167E+03 0.389E+02 -.320E+03   0.329E+01 -.265E+02 0.235E+02
   -.862E+02 -.203E+03 -.195E+03   0.629E+02 0.218E+03 0.209E+03   0.234E+02 -.157E+02 -.141E+02
   0.144E+03 -.137E+03 0.183E+03   -.169E+03 0.128E+03 -.191E+03   0.251E+02 0.925E+01 0.828E+01
   -.135E+03 -.393E+02 0.510E+03   0.133E+03 0.538E+02 -.528E+03   0.183E+01 -.145E+02 0.176E+02
   0.164E+02 0.159E+03 -.369E+03   -.807E+01 -.148E+03 0.398E+03   -.840E+01 -.107E+02 -.289E+02
   0.279E+02 0.114E+03 0.409E+03   -.299E+02 -.936E+02 -.436E+03   0.198E+01 -.206E+02 0.268E+02
   0.451E+02 0.125E+03 -.314E+03   -.653E+02 -.109E+03 0.339E+03   0.203E+02 -.156E+02 -.252E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.126E+01 0.294E+02
   0.293E-01 0.777E+02 -.371E+03   -.195E+02 -.602E+02 0.397E+03   0.195E+02 -.175E+02 -.259E+02
   0.747E+02 0.166E+03 0.324E+03   -.550E+02 -.171E+03 -.351E+03   -.198E+02 0.547E+01 0.271E+02
   0.195E+03 0.453E+02 -.270E+03   -.195E+03 -.676E+02 0.290E+03   -.462E-01 0.223E+02 -.197E+02
   -.159E+03 -.804E+02 0.404E+03   0.144E+03 0.795E+02 -.434E+03   0.145E+02 0.933E+00 0.298E+02
   -.259E+03 -.406E+03 0.111E+03   0.269E+03 0.426E+03 -.117E+03   -.956E+01 -.196E+02 0.629E+01
   0.632E+02 -.392E+03 0.475E+02   -.496E+02 0.410E+03 -.703E+02   -.136E+02 -.187E+02 0.229E+02
   0.340E+03 0.282E+02 -.924E+02   -.367E+03 -.820E+01 0.949E+02   0.269E+02 -.201E+02 -.256E+01
   -.219E+03 0.284E+03 0.444E+01   0.240E+03 -.316E+03 -.952E+01   -.210E+02 0.322E+02 0.511E+01
   -.122E+03 -.494E+03 0.715E+01   0.125E+03 0.519E+03 -.966E+01   -.329E+01 -.253E+02 0.256E+01
   0.488E+03 -.135E+03 -.105E+03   -.512E+03 0.148E+03 0.112E+03   0.236E+02 -.128E+02 -.641E+01
   -.195E+03 0.243E+03 0.125E+02   0.216E+03 -.274E+03 -.169E+02   -.205E+02 0.312E+02 0.445E+01
   0.475E+03 -.181E+03 0.206E+02   -.499E+03 0.191E+03 -.183E+02   0.241E+02 -.103E+02 -.241E+01
   -.156E+03 0.387E+03 -.231E+02   0.155E+03 -.423E+03 0.173E+02   0.101E+01 0.357E+02 0.580E+01
   0.211E+03 -.401E+03 -.158E+02   -.221E+03 0.420E+03 0.160E+02   0.104E+02 -.188E+02 -.151E+00
   -.442E+03 0.628E+02 -.154E+03   0.466E+03 -.690E+02 0.164E+03   -.242E+02 0.627E+01 -.104E+02
   0.300E+03 -.242E+03 0.364E+02   -.297E+03 0.274E+03 -.262E+02   -.334E+01 -.316E+02 -.102E+02
   0.200E+03 -.380E+03 -.228E+02   -.211E+03 0.399E+03 0.239E+02   0.117E+02 -.192E+02 -.112E+01
   -.338E+03 -.127E+03 -.632E+02   0.371E+03 0.134E+03 0.807E+02   -.331E+02 -.721E+01 -.176E+02
   -.431E+03 0.104E+03 -.214E+03   0.461E+03 -.917E+02 0.221E+03   -.302E+02 -.128E+02 -.736E+01
   0.192E+03 0.398E+03 0.176E+03   -.220E+03 -.417E+03 -.185E+03   0.285E+02 0.191E+02 0.891E+01
   0.208E+03 0.293E+03 0.111E+03   -.241E+03 -.305E+03 -.116E+03   0.324E+02 0.115E+02 0.431E+01
   0.394E+02 0.430E+03 0.187E+03   -.634E+02 -.451E+03 -.193E+03   0.241E+02 0.209E+02 0.606E+01
   -.589E+02 -.938E+02 -.351E+03   0.378E+02 0.979E+02 0.378E+03   0.213E+02 -.411E+01 -.268E+02
   -.103E+03 -.115E+03 -.493E+03   0.114E+03 0.119E+03 0.519E+03   -.112E+02 -.408E+01 -.264E+02
   0.197E+03 0.599E+02 -.351E+03   -.196E+03 -.830E+02 0.378E+03   -.104E+01 0.231E+02 -.277E+02
   0.166E+03 0.276E+03 0.263E+03   -.153E+03 -.296E+03 -.279E+03   -.135E+02 0.196E+02 0.164E+02
   -.164E+03 -.130E+03 0.301E+03   0.184E+03 0.117E+03 -.327E+03   -.199E+02 0.125E+02 0.263E+02
   0.243E+03 0.805E+02 -.370E+03   -.242E+03 -.104E+03 0.398E+03   -.930E+00 0.237E+02 -.278E+02
   0.588E+02 0.143E+03 0.284E+03   -.374E+02 -.154E+03 -.302E+03   -.215E+02 0.107E+02 0.188E+02
   0.109E+03 0.200E+02 -.310E+03   -.106E+03 -.419E+02 0.336E+03   -.253E+01 0.220E+02 -.261E+02
   -.119E+03 -.608E+01 0.298E+03   0.114E+03 0.294E+02 -.321E+03   0.547E+01 -.234E+02 0.227E+02
   -.242E+03 -.235E+03 0.409E+03   0.262E+03 0.222E+03 -.438E+03   -.198E+02 0.136E+02 0.283E+02
   -.115E+03 -.108E+03 -.534E+03   0.124E+03 0.105E+03 0.558E+03   -.956E+01 0.289E+01 -.243E+02
   0.169E+03 0.435E+03 0.350E+03   -.159E+03 -.454E+03 -.370E+03   -.104E+02 0.189E+02 0.200E+02
   0.127E+03 0.699E+02 0.489E+03   -.131E+03 -.789E+02 -.515E+03   0.375E+01 0.904E+01 0.259E+02
   -.243E+03 -.430E+02 -.346E+03   0.248E+03 0.238E+02 0.370E+03   -.575E+01 0.193E+02 -.240E+02
   0.253E+03 -.272E+02 0.562E+03   -.259E+03 0.201E+02 -.588E+03   0.567E+01 0.709E+01 0.256E+02
   0.475E+02 -.891E+02 0.364E+03   -.621E+02 0.747E+02 -.392E+03   0.147E+02 0.145E+02 0.277E+02
   -.927E+02 0.124E+03 -.246E+03   0.112E+03 -.109E+03 0.262E+03   -.194E+02 -.153E+02 -.163E+02
   -.356E+03 0.280E+01 -.387E+03   0.365E+03 -.215E+02 0.411E+03   -.956E+01 0.187E+02 -.240E+02
   0.135E+02 -.389E+02 0.805E+02   -.864E+01 0.299E+02 -.573E+02   -.488E+01 0.901E+01 -.233E+02
   0.284E+02 -.104E+02 -.606E+01   -.227E+02 0.152E+01 0.298E+01   -.570E+01 0.895E+01 0.309E+01
   0.191E+03 0.235E+03 0.252E+02   -.206E+03 -.245E+03 0.751E+00   0.148E+02 0.995E+01 -.260E+02
   -.236E+03 -.709E+02 -.862E+02   0.244E+03 0.752E+02 0.592E+02   -.827E+01 -.425E+01 0.270E+02
   0.245E+03 0.286E+03 0.396E+02   -.254E+03 -.290E+03 -.138E+02   0.838E+01 0.408E+01 -.259E+02
   0.143E+03 0.168E+03 0.834E+02   -.155E+03 -.177E+03 -.594E+02   0.118E+02 0.885E+01 -.241E+02
   -.248E+03 -.271E+02 0.708E+02   0.269E+03 0.300E+02 -.509E+02   -.214E+02 -.283E+01 -.199E+02
   -.374E+03 -.624E+02 -.933E+02   0.382E+03 0.649E+02 0.657E+02   -.761E+01 -.253E+01 0.277E+02
   0.890E+02 -.166E+03 -.296E+02   -.849E+02 0.159E+03 0.309E+02   -.410E+01 0.709E+01 -.123E+01
   0.134E+03 0.496E+02 -.734E+02   -.126E+03 -.508E+02 0.470E+02   -.844E+01 0.112E+01 0.265E+02
   -.204E+03 0.263E+03 -.405E+02   0.219E+03 -.275E+03 0.419E+02   -.147E+02 0.120E+02 -.151E+01
   0.319E+03 0.415E+02 -.741E+02   -.319E+03 -.424E+02 0.485E+02   0.240E+00 0.905E+00 0.257E+02
   0.845E+02 0.237E+02 -.293E+02   -.820E+02 -.241E+02 0.410E+01   -.247E+01 0.477E+00 0.252E+02
   -.139E+03 0.248E+03 -.354E+02   0.148E+03 -.271E+03 0.139E+02   -.831E+01 0.226E+02 0.215E+02
   -.297E+03 0.384E+03 -.499E+02   0.310E+03 -.398E+03 0.508E+02   -.126E+02 0.147E+02 -.890E+00
   -.136E+03 -.117E+03 0.192E+02   0.135E+03 0.114E+03 0.762E+01   0.960E+00 0.329E+01 -.269E+02
   -.530E+02 -.123E+03 -.761E+02   0.526E+02 0.126E+03 0.540E+02   0.481E+00 -.310E+01 0.221E+02
   -.173E+03 -.260E+03 0.223E+02   0.173E+03 0.258E+03 0.642E+01   -.309E+00 0.176E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.808E+01 0.200E+02 0.706E+01   0.188E-11 -.114E-12 -.364E-13   0.851E+01 -.200E+02 -.703E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18116      3.82357      3.44193        -0.000651     -0.001275      0.035557
     -1.51379     10.52088     10.46580         0.023818     -0.011393     -0.000382
      5.37607      6.66366      6.07989        -0.011692     -0.010329     -0.002186
      1.74149      5.46569     10.38860         0.000799      0.000066     -0.015739
      8.54600      1.54906      6.10068        -0.007972     -0.011620      0.002658
     -1.42727     10.74428      7.29913         0.005200     -0.017224      0.012615
      5.35813      6.62768      2.89003        -0.015265      0.000897     -0.001419
      1.54030      5.48136      7.27124        -0.008170     -0.013897     -0.028890
      8.49956      1.38427      2.98717        -0.012064     -0.007450     -0.009516
     -1.41723      2.69202      1.58334         0.021118     -0.017835      0.016557
     -1.42883      5.42482     10.47502        -0.011164      0.000189      0.019858
      2.98464      8.21443      7.15993        -0.007815     -0.039428      0.025948
      5.39856      1.53590      6.22323         0.004417      0.003051      0.027193
     10.85349      0.19855     11.75834         0.029741      0.023005     -0.003641
     10.01747      4.17832      2.78743        -0.020430      0.115686     -0.038523
     -2.91169      8.12324      7.13889         0.009006      0.047118      0.003142
      4.10321      3.88780      2.80308        -0.012895     -0.019045     -0.014273
      5.27360      9.39609      1.65649         0.012104      0.038028      0.033159
     -3.67798     11.91073      1.52473         0.008462      0.020157      0.041311
      1.48008     10.82495     10.63877        -0.028929     -0.000157      0.006849
      8.48982      9.31491     11.79809         0.002123      0.009579     -0.052557
      1.71172      2.76246     11.72898        -0.042148     -0.005850     -0.006724
      8.41366      6.72088      6.22831         0.041451     -0.030937      0.051199
     -1.51389      5.34558      7.29617         0.024343     -0.017326      0.011645
      8.44983      9.31187      1.59926        -0.018724      0.027305      0.024242
     -3.78290     12.02530     11.68841        -0.041699      0.051603     -0.033523
      5.47244      1.14812      2.99847        -0.002931     -0.028112     -0.025970
      5.36869      9.45987     11.75116        -0.000426     -0.018055      0.018774
      3.10701      8.17843     10.40592        -0.017264     -0.002742     -0.000716
     10.10657      4.11194      6.03951        -0.022844      0.003337      0.009503
     -1.30015      2.65031     11.67101         0.022192      0.007091     -0.016236
      1.57582     10.90702      7.37094        -0.021068      0.013654      0.009038
     -3.02780      7.97172     10.38595        -0.013398      0.014151     -0.007787
      1.61057      2.53212      1.66033        -0.028444     -0.014745      0.017034
     10.86483      0.11978      1.70515         0.050663      0.018247      0.040744
      8.36111      6.73124      2.96079        -0.006040      0.028804     -0.000227
      3.79390      4.09802      6.02494         0.011392     -0.025192      0.011705
     11.66678      1.26019      2.30354        -0.017195     -0.045533     -0.003119
     -2.25377      9.16263     11.04615        -0.011190      0.003548      0.006373
      0.21860      5.84644     10.66075        -0.022360      0.006174      0.025383
     -1.93293      6.65709      6.70408         0.012929     -0.014781     -0.030449
      1.81525      6.96942      6.81217         0.001038     -0.003515     -0.003031
      7.07174      1.94554      6.48948        -0.007109     -0.019281      0.004447
      4.89850     10.79153     11.23189        -0.011144      0.028941     -0.028476
      7.01230      9.66557      1.91386         0.005207     -0.007248      0.006690
     -4.83836     10.92738     11.53199        -0.017299     -0.034713     -0.001256
      8.79999      2.89575      2.51841         0.019661     -0.008415      0.003144
      4.53902      5.30620      6.61594         0.001703     -0.013183     -0.009477
      5.01535      2.44577      2.32910        -0.000205     -0.012817      0.021190
      2.24118      9.23699     11.03011        -0.003583     -0.014131      0.027028
      0.16364     10.84876      6.75602        -0.012098      0.007749     -0.006725
      9.26094      5.17808      6.66359        -0.027697      0.057177     -0.000807
      0.10438      2.58035     11.05932        -0.002633      0.012713     -0.005490
      2.16988      1.15230      2.05442         0.010841      0.016858      0.028442
      6.96082      6.70573      2.33554         0.029518      0.002677      0.016367
     11.50450      4.05934      2.04214        -0.014097      0.004577     -0.001782
     -2.58258     11.73284     10.76121         0.015823     -0.003699     -0.005662
     -1.92869      4.00400     11.33332        -0.005172      0.023189     -0.005018
     -2.27473      4.16116      6.54782         0.011687     -0.001541     -0.000594
      4.49873      7.93238      6.44331        -0.027037      0.015905      0.030911
      4.84184      0.15024      7.05036        -0.002407     -0.014977      0.013721
      4.57655      8.29642     11.00794        -0.023410     -0.014701     -0.004266
      4.71302      8.00858      2.45126         0.003895      0.004047     -0.012950
     -2.17182     11.98416      2.39659        -0.014793      0.007487     -0.020888
     -4.50706      7.97137      6.65254        -0.009065     -0.007045     -0.001700
      2.35562      4.24192     11.17928         0.010957      0.007082      0.018219
      2.48019      3.63601      2.23693        -0.000660     -0.008762     -0.017841
      9.27059      0.08814     11.23572        -0.005349      0.011021      0.002031
      8.95252      8.15629      2.55429        -0.010664     -0.017417     -0.003959
      9.08957      0.26096      6.97466         0.025118     -0.004033     -0.002692
      2.29346      4.31381      6.38215         0.002647      0.005166      0.024543
     -4.50201      8.16126     10.73721         0.023025      0.006844     -0.016445
      9.37331      0.28433      2.15344         0.013345      0.009163     -0.012357
      0.20615      2.66647      2.22382         0.071115      0.004729      0.002525
     -0.14628     10.72980     11.20495        -0.001907      0.009218     -0.006582
     -2.50672      6.69438     11.01218        -0.015062      0.001280      0.014152
     -0.03693      5.04221      6.98852         0.014943     -0.003732     -0.007581
      2.41931      9.82209      6.74046        -0.007093      0.022463     -0.015846
      4.29755      2.83274      6.67949         0.002472      0.005585     -0.005670
      6.81163      9.19230     11.38108        -0.001133     -0.002927     -0.025324
      4.43723     10.80427      2.24636        -0.011392      0.019487     -0.002411
      2.58243      1.33077     11.22619         0.021947     -0.023708     -0.012746
      9.24759      5.70578      2.30593         0.038383     -0.064524      0.011351
      6.79844      6.60368      6.76324        -0.025013      0.000188      0.012677
      6.97012      0.91338      2.63070        -0.007825     -0.010203      0.002960
     -2.07539      9.50559      6.56499        -0.001643     -0.021415     -0.002064
      2.68077      6.77483     10.83738        -0.001372      0.015043      0.027001
      4.72816      5.35114      2.18831         0.012350     -0.009069     -0.005650
     11.71330      1.57970     11.14247         0.015198      0.018509     -0.003203
     -4.47580     10.40324      1.85367        -0.006807     -0.022065     -0.010480
      9.65221      2.71293      6.50780         0.015356     -0.020966     -0.000208
     -1.19826      2.47123     13.17545        -0.005259     -0.007626     -0.010975
     -1.34469     10.42466      8.88681         0.005347     -0.000380     -0.004281
     -1.79842      5.16574      8.76070        -0.000339      0.011765      0.033915
      3.22859      8.27753      8.91531        -0.034658     -0.005876     -0.043413
      5.27839      1.19341      4.49309         0.026729     -0.003189     -0.034408
      5.12111      9.28164     13.23167         0.009081      0.003956     -0.020452
     -3.27328     12.05923     13.12425        -0.017140      0.012564     -0.009201
     10.22591      4.18474      4.55013         0.013050     -0.000834      0.022534
      5.45981      6.48611      4.47909         0.008342     -0.004682      0.016939
     -2.79432      7.99715      8.90326         0.020121      0.001371     -0.000864
      1.95115      5.23192      8.79446        -0.006354      0.002664     -0.027989
      3.89717      4.01047      4.53054        -0.003812      0.001203      0.031497
     10.90653      0.11871      0.19943         0.020676     -0.000797     -0.056806
      8.60865      8.81118      0.17353        -0.013762      0.009101     -0.036462
      8.79335      1.15815      4.55419        -0.003471     -0.009022      0.004557
      1.51738     10.80163      8.86556         0.010870     -0.009405      0.022483
      1.60168      2.64131      0.14462         0.002485     -0.045620      0.009246
      8.37830      6.68285      4.44932        -0.001448      0.013034     -0.063150
 -----------------------------------------------------------------------------------
    total drift:                                0.426227      0.012690      0.034493


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38174458 eV

  energy  without entropy=    -1006.38174458  energy(sigma->0) =    -1006.38174458
 
 d Force = 0.1427610E-02[ 0.989E-03, 0.187E-02]  d Energy = 0.1212838E-02 0.215E-03
 d Force = 0.5298632E+01[ 0.530E+01, 0.530E+01]  d Ewald  = 0.6044350E+01-0.746E+00


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


    POTLOK:  cpu time      2.3129: real time      2.3184


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


 stress matrix after NEB project (eV)
      0.24585     -0.02861     -0.13799
     -0.02854      0.11522      0.09859
     -0.13764      0.09735     -0.19078
  FORCES: max atom, RMS     0.123631    0.035350
  FORCE total and by dimension    0.369065    0.115686
  Stress total and by dimension    0.411013    0.245847


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43087.34 KBytes
  max/ min on nodes  :       1482.81        919.05

    ORTHCH:  cpu time      0.1652: real time      0.1656
    POTLOK:  cpu time      2.2962: real time      2.3016
    EDDIAG:  cpu time      0.4873: real time      0.4884
     LOOP+:  cpu time    262.3123: real time    262.9883


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.8031: real time      2.8097
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8115: real time      2.8181

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.1640608E-01  (-0.5689645E+00)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1719947 magnetization      -0.0304782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63918.16443786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71852871
  PAW double counting   =     84739.47452488   -92173.09815209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.55743066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.36533853 eV

  energy without entropy =    -1006.36533853  energy(sigma->0) =    -1006.36533853


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




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


    TRIAL :  cpu time      2.9733: real time      2.9803
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9746: real time      2.9816

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1670975E-01  (-0.1670975E-01)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1719947 magnetization      -0.0304782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63918.16443786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71852871
  PAW double counting   =     84739.47452488   -92173.09815209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.57414041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38204828 eV

  energy without entropy =    -1006.38204828  energy(sigma->0) =    -1006.38204828


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




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


    TRIAL :  cpu time      3.3897: real time      3.3977
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3908: real time      3.3990

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1094724E-02  (-0.1094725E-02)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1719947 magnetization      -0.0304782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63918.16443786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71852871
  PAW double counting   =     84739.47452488   -92173.09815209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.57523514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38314301 eV

  energy without entropy =    -1006.38314301  energy(sigma->0) =    -1006.38314301


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      3.3154: real time      3.3233
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3164: real time      3.3246

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.9748651E-04  (-0.9748583E-04)
 number of electron     771.0000107 magnetization      -1.0000000
 augmentation part      164.1719947 magnetization      -0.0304782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63918.16443786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71852871
  PAW double counting   =     84739.47452488   -92173.09815209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.57533263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38324049 eV

  energy without entropy =    -1006.38324049  energy(sigma->0) =    -1006.38324049


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      3.4381: real time      3.4463
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      3.5908: real time      3.5997

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1780268E-04  (-0.1780408E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1668700 magnetization      -0.0324122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63918.16443786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71852871
  PAW double counting   =     84739.47452488   -92173.09815209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21608.57535043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38325830 eV

  energy without entropy =    -1006.38325830  energy(sigma->0) =    -1006.38325830


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.7734: real time      1.7776
    TRIAL :  cpu time      1.7691: real time      1.7735
    CORREC:  cpu time      3.0786: real time      3.0862
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.2124: real time      7.2303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3803130E-02  (-0.5627622E-03)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1730082 magnetization      -0.0326439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63902.54235172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89984983
  PAW double counting   =     84756.95883860   -92190.85394286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.10347751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37945517 eV

  energy without entropy =    -1006.37945517  energy(sigma->0) =    -1006.37945517


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4502
    SETDIJ:  cpu time      1.8942: real time      1.8987
    TRIAL :  cpu time      1.7298: real time      1.7342
    CORREC:  cpu time      3.1694: real time      3.1772
    CHARGE:  cpu time      0.1604: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.4042: real time      7.4225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5539275E-03  (-0.1195697E-02)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1814731 magnetization      -0.0342300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63903.90658048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95962680
  PAW double counting   =     84757.77681498   -92192.22259895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.24889993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38000909 eV

  energy without entropy =    -1006.38000909  energy(sigma->0) =    -1006.38000909


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




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


    POTLOK:  cpu time      0.5062: real time      0.5074
    SETDIJ:  cpu time      1.8755: real time      1.8799
    TRIAL :  cpu time      1.7218: real time      1.7261
    CORREC:  cpu time      3.2182: real time      3.2261
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.4671: real time      7.4856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033626E-02  (-0.2672090E-03)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1855364 magnetization      -0.0335764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63909.58201229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32160739
  PAW double counting   =     84748.07717151   -92182.13675795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.32267986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38104272 eV

  energy without entropy =    -1006.38104272  energy(sigma->0) =    -1006.38104272


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4507
    SETDIJ:  cpu time      1.8393: real time      1.8436
    TRIAL :  cpu time      1.7133: real time      1.7177
    CORREC:  cpu time      3.2072: real time      3.2150
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.3690: real time      7.3873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2982280E-03  (-0.1389135E-03)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1902888 magnetization      -0.0326381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.97057653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41309021
  PAW double counting   =     84745.03179289   -92178.95282752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.16444849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38134095 eV

  energy without entropy =    -1006.38134095  energy(sigma->0) =    -1006.38134095


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4789
    SETDIJ:  cpu time      1.8617: real time      1.8661
    TRIAL :  cpu time      1.7271: real time      1.7314
    CORREC:  cpu time      3.1878: real time      3.1957
    CHARGE:  cpu time      0.1543: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.4096: real time      7.4285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391436E-03  (-0.1265750E-03)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1943782 magnetization      -0.0317690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63911.46824896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43888371
  PAW double counting   =     84744.51211958   -92178.57881603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.54704687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38148009 eV

  energy without entropy =    -1006.38148009  energy(sigma->0) =    -1006.38148009


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4254: real time      0.4267
    SETDIJ:  cpu time      1.8747: real time      1.8797
    TRIAL :  cpu time      1.7257: real time      1.7301
    CORREC:  cpu time      3.1438: real time      3.1516
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3102: real time      7.3290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9702580E-04  (-0.1258434E-03)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1942799 magnetization      -0.0317696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63911.28168906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42401452
  PAW double counting   =     84744.76481064   -92178.94404306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.60629865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38157712 eV

  energy without entropy =    -1006.38157712  energy(sigma->0) =    -1006.38157712


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      1.7937: real time      1.7983
    CORREC:  cpu time      3.1709: real time      3.1787
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4189: real time      7.4375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6749343E-04  (-0.6344558E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1905957 magnetization      -0.0324055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.78432743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39189071
  PAW double counting   =     84745.44337675   -92179.58417596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.11003717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38164461 eV

  energy without entropy =    -1006.38164461  energy(sigma->0) =    -1006.38164461


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4525
    SETDIJ:  cpu time      1.8595: real time      1.8639
    TRIAL :  cpu time      1.8207: real time      1.8253
    CORREC:  cpu time      3.1757: real time      3.1835
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.4574: real time      7.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050708E-04  (-0.4351557E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1852709 magnetization      -0.0325885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.56908806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37391482
  PAW double counting   =     84746.34657758   -92180.41882491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.37587304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38166512 eV

  energy without entropy =    -1006.38166512  energy(sigma->0) =    -1006.38166512


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8825: real time      1.8869
    TRIAL :  cpu time      1.7530: real time      1.7574
    CORREC:  cpu time      3.1581: real time      3.1658
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3882: real time      7.4063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3731635E-04  (-0.3633325E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1801173 magnetization      -0.0327214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.44839965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36639325
  PAW double counting   =     84746.68545916   -92180.61351265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.63327103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38170243 eV

  energy without entropy =    -1006.38170243  energy(sigma->0) =    -1006.38170243


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8610: real time      1.8654
    TRIAL :  cpu time      1.7547: real time      1.7591
    CORREC:  cpu time      3.1526: real time      3.1603
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3371: real time      7.3550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2894941E-04  (-0.4049848E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1744442 magnetization      -0.0325004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.39544296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36048533
  PAW double counting   =     84747.23206040   -92181.08457182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.75589081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38173138 eV

  energy without entropy =    -1006.38173138  energy(sigma->0) =    -1006.38173138


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.8528: real time      1.8571
    TRIAL :  cpu time      1.7503: real time      1.7547
    CORREC:  cpu time      3.1460: real time      3.1537
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3372: real time      7.3551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4008407E-04  (-0.4823033E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1676799 magnetization      -0.0321825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.05744927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34067088
  PAW double counting   =     84747.69548972   -92181.46066077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.16145052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38177147 eV

  energy without entropy =    -1006.38177147  energy(sigma->0) =    -1006.38177147


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4970: real time      0.4982
    SETDIJ:  cpu time      1.8461: real time      1.8505
    TRIAL :  cpu time      1.7378: real time      1.7422
    CORREC:  cpu time      3.1627: real time      3.1705
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.3955: real time      7.4138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4545326E-04  (-0.4924741E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1696187 magnetization      -0.0323623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63909.55463708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30737902
  PAW double counting   =     84748.54487418   -92182.34018437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.60087715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38181692 eV

  energy without entropy =    -1006.38181692  energy(sigma->0) =    -1006.38181692


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8455: real time      1.8499
    TRIAL :  cpu time      1.8428: real time      1.8475
    CORREC:  cpu time      3.1403: real time      3.1480
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4143: real time      7.4324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5439126E-04  (-0.3952617E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1736345 magnetization      -0.0326300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63909.57283383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30906730
  PAW double counting   =     84748.19620849   -92182.00939067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.56655110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38187131 eV

  energy without entropy =    -1006.38187131  energy(sigma->0) =    -1006.38187131


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4298: real time      0.4309
    SETDIJ:  cpu time      1.8394: real time      1.8438
    TRIAL :  cpu time      1.7086: real time      1.7130
    CORREC:  cpu time      3.1247: real time      3.1324
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.2434: real time      7.2611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4122748E-04  (-0.3234603E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1782215 magnetization      -0.0326624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63909.69213361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31730490
  PAW double counting   =     84747.46188495   -92181.32495457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.40564270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38191254 eV

  energy without entropy =    -1006.38191254  energy(sigma->0) =    -1006.38191254


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4246
    SETDIJ:  cpu time      1.8375: real time      1.8419
    TRIAL :  cpu time      1.7860: real time      1.7905
    CORREC:  cpu time      3.1341: real time      3.1418
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.3307: real time      7.3489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3011724E-04  (-0.6467646E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1779340 magnetization      -0.0325703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63909.93753333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33531507
  PAW double counting   =     84746.26778290   -92180.14315771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.16597807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194266 eV

  energy without entropy =    -1006.38194266  energy(sigma->0) =    -1006.38194266


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      1.8496: real time      1.8540
    TRIAL :  cpu time      1.8051: real time      1.8109
    CORREC:  cpu time      3.2063: real time      3.2141
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.5199: real time      7.5395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2215776E-05  (-0.4631224E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1771457 magnetization      -0.0324921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.00928593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34030304
  PAW double counting   =     84746.09509916   -92179.93985176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.12983788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194487 eV

  energy without entropy =    -1006.38194487  energy(sigma->0) =    -1006.38194487


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8487: real time      1.8531
    TRIAL :  cpu time      1.8068: real time      1.8114
    CORREC:  cpu time      3.1388: real time      3.1465
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3841: real time      7.4025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1055028E-05  (-0.2768149E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1765208 magnetization      -0.0324674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.06220146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34359289
  PAW double counting   =     84746.06829689   -92179.88504550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.10821512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194382 eV

  energy without entropy =    -1006.38194382  energy(sigma->0) =    -1006.38194382


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4343
    SETDIJ:  cpu time      1.8529: real time      1.8573
    TRIAL :  cpu time      1.7467: real time      1.7511
    CORREC:  cpu time      3.1434: real time      3.1511
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3145: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5098991E-07  (-0.1751920E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1760573 magnetization      -0.0324501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.09006522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34501175
  PAW double counting   =     84746.11531394   -92179.91988989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.09394293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194387 eV

  energy without entropy =    -1006.38194387  energy(sigma->0) =    -1006.38194387


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      1.8444: real time      1.8487
    TRIAL :  cpu time      1.9237: real time      1.9285
    CORREC:  cpu time      3.1586: real time      3.1664
    CHARGE:  cpu time      0.1711: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      7.5258: real time      7.5446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1361186E-06  (-0.1325124E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1756974 magnetization      -0.0324375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.10967766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34604688
  PAW double counting   =     84746.14715459   -92179.94249267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.08460336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194373 eV

  energy without entropy =    -1006.38194373  energy(sigma->0) =    -1006.38194373


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4966: real time      0.4978
    SETDIJ:  cpu time      1.8536: real time      1.8579
    TRIAL :  cpu time      1.7439: real time      1.7483
    CORREC:  cpu time      3.1269: real time      3.1346
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3596: real time      7.3779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1235458E-07  (-0.1094456E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1754014 magnetization      -0.0324278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.12647802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34693445
  PAW double counting   =     84746.17191637   -92179.96063182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.07531319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194372 eV

  energy without entropy =    -1006.38194372  energy(sigma->0) =    -1006.38194372


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.9003: real time      1.9048
    TRIAL :  cpu time      1.8407: real time      1.8454
    CORREC:  cpu time      3.1466: real time      3.1543
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4621: real time      7.4807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385197E-06  (-0.9638959E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1751488 magnetization      -0.0324208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.14139781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34772704
  PAW double counting   =     84746.19149742   -92179.97509101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.06630798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194386 eV

  energy without entropy =    -1006.38194386  energy(sigma->0) =    -1006.38194386


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4289: real time      0.4299
    SETDIJ:  cpu time      1.8597: real time      1.8640
    TRIAL :  cpu time      1.7636: real time      1.7680
    CORREC:  cpu time      3.1405: real time      3.1482
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3327: real time      7.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2878369E-06  (-0.8718998E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1749309 magnetization      -0.0324153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.15522677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34846582
  PAW double counting   =     84746.20716594   -92179.98664808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.05732955
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194415 eV

  energy without entropy =    -1006.38194415  energy(sigma->0) =    -1006.38194415


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4363
    SETDIJ:  cpu time      1.8759: real time      1.8804
    TRIAL :  cpu time      1.8110: real time      1.8155
    CORREC:  cpu time      3.1791: real time      3.1869
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.4622: real time      7.4804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3886234E-06  (-0.7988468E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1747429 magnetization      -0.0324116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.16805665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34915451
  PAW double counting   =     84746.21938248   -92179.99546473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.04858863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194453 eV

  energy without entropy =    -1006.38194453  energy(sigma->0) =    -1006.38194453


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8805: real time      1.8850
    TRIAL :  cpu time      1.8094: real time      1.8140
    CORREC:  cpu time      3.2399: real time      3.2478
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.5255: real time      7.5443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4383037E-06  (-0.7514465E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1745780 magnetization      -0.0324094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.17983455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34978916
  PAW double counting   =     84746.22838260   -92180.00159522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.04031545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194497 eV

  energy without entropy =    -1006.38194497  energy(sigma->0) =    -1006.38194497


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4363
    SETDIJ:  cpu time      1.8414: real time      1.8458
    TRIAL :  cpu time      1.8428: real time      1.8475
    CORREC:  cpu time      3.1808: real time      3.1886
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4410: real time      7.4593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4777103E-06  (-0.7207144E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1744305 magnetization      -0.0324076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.19072328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35037804
  PAW double counting   =     84746.23458188   -92180.00529034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.03252024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194545 eV

  energy without entropy =    -1006.38194545  energy(sigma->0) =    -1006.38194545


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8652: real time      1.8696
    TRIAL :  cpu time      1.7667: real time      1.7712
    CORREC:  cpu time      3.1544: real time      3.1622
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5141483E-06  (-0.7271316E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1742909 magnetization      -0.0324061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.20084694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35092738
  PAW double counting   =     84746.23830855   -92180.00672562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.02523782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194597 eV

  energy without entropy =    -1006.38194597  energy(sigma->0) =    -1006.38194597


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4373
    SETDIJ:  cpu time      1.8547: real time      1.8591
    TRIAL :  cpu time      1.8384: real time      1.8430
    CORREC:  cpu time      3.2263: real time      3.2342
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.5033: real time      7.5219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6003393E-06  (-0.7488426E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1741531 magnetization      -0.0324050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.21067295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35146223
  PAW double counting   =     84746.23992855   -92180.00607441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.01821847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194657 eV

  energy without entropy =    -1006.38194657  energy(sigma->0) =    -1006.38194657


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




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4901
    SETDIJ:  cpu time      1.8473: real time      1.8516
    TRIAL :  cpu time      1.8279: real time      1.8325
    CORREC:  cpu time      3.1536: real time      3.1613
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4562: real time      7.4746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7038470E-06  (-0.7734039E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1740132 magnetization      -0.0324045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.22039364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35199232
  PAW double counting   =     84746.23956370   -92180.00328673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.01145141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194727 eV

  energy without entropy =    -1006.38194727  energy(sigma->0) =    -1006.38194727


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




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.8772: real time      1.8816
    TRIAL :  cpu time      1.8809: real time      1.8856
    CORREC:  cpu time      3.1738: real time      3.1815
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.5036: real time      7.5223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8018978E-06  (-0.7991175E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1738667 magnetization      -0.0324045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.23008675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35252033
  PAW double counting   =     84746.23757337   -92179.99859422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.00498929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194807 eV

  energy without entropy =    -1006.38194807  energy(sigma->0) =    -1006.38194807


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




--------------------------------------- Iteration      8(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.8463: real time      1.8506
    TRIAL :  cpu time      1.7349: real time      1.7393
    CORREC:  cpu time      3.1593: real time      3.1671
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3114: real time      7.3295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8986244E-06  (-0.9487829E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1736885 magnetization      -0.0324047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.23988471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35305210
  PAW double counting   =     84746.23420271   -92179.99210120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.99884636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38194897 eV

  energy without entropy =    -1006.38194897  energy(sigma->0) =    -1006.38194897


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




--------------------------------------- Iteration      8(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4302: real time      0.4312
    SETDIJ:  cpu time      1.8702: real time      1.8746
    TRIAL :  cpu time      1.9229: real time      1.9277
    CORREC:  cpu time      3.2088: real time      3.2167
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5707: real time      7.5925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185326E-05  (-0.8059762E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1735432 magnetization      -0.0324047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.25132135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35366903
  PAW double counting   =     84746.22945331   -92179.98325128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.99212834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195016 eV

  energy without entropy =    -1006.38195016  energy(sigma->0) =    -1006.38195016


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




--------------------------------------- Iteration      8(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.8531: real time      1.8575
    TRIAL :  cpu time      1.7888: real time      1.7939
    CORREC:  cpu time      3.1967: real time      3.2098
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4510: real time      7.4755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9301439E-06  (-0.7783158E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1734042 magnetization      -0.0324043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.26098732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35418601
  PAW double counting   =     84746.22441493   -92179.97477004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.98642315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195109 eV

  energy without entropy =    -1006.38195109  energy(sigma->0) =    -1006.38195109


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




--------------------------------------- Iteration      8(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4357
    SETDIJ:  cpu time      1.8618: real time      1.8662
    TRIAL :  cpu time      1.8625: real time      1.8672
    CORREC:  cpu time      3.1887: real time      3.1966
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4892: real time      7.5081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8285861E-06  (-0.4891621E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1733537 magnetization      -0.0324049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.26843497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35459940
  PAW double counting   =     84746.21909726   -92179.96553895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.98330314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195191 eV

  energy without entropy =    -1006.38195191  energy(sigma->0) =    -1006.38195191


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




--------------------------------------- Iteration      8(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.8589: real time      1.8633
    TRIAL :  cpu time      1.7723: real time      1.7768
    CORREC:  cpu time      3.1932: real time      3.2011
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3962: real time      7.4146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3643654E-06  (-0.1475126E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1729166 magnetization      -0.0324011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.27757600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35502428
  PAW double counting   =     84746.22070311   -92179.96746952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.97426263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195228 eV

  energy without entropy =    -1006.38195228  energy(sigma->0) =    -1006.38195228


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




--------------------------------------- Iteration      8(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4420
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      1.8076: real time      1.8122
    CORREC:  cpu time      3.1705: real time      3.1783
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4136: real time      7.4321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118570E-05  (-0.5016823E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1730217 magnetization      -0.0324032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.27783646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35533312
  PAW double counting   =     84746.18765844   -92179.91468324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.99405475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195440 eV

  energy without entropy =    -1006.38195440  energy(sigma->0) =    -1006.38195440


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




--------------------------------------- Iteration      8(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8353: real time      1.8397
    TRIAL :  cpu time      1.8150: real time      1.8196
    CORREC:  cpu time      3.1330: real time      3.1409
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.3652: real time      7.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187153E-06  (-0.8202627E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1728734 magnetization      -0.0324072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.30409986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35637910
  PAW double counting   =     84746.21461196   -92179.95366934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.95680497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195462 eV

  energy without entropy =    -1006.38195462  energy(sigma->0) =    -1006.38195462


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




--------------------------------------- Iteration      8(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4410
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      1.9178: real time      1.9226
    CORREC:  cpu time      3.1754: real time      3.1833
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5258: real time      7.5450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8190982E-06  (-0.6818533E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1725558 magnetization      -0.0324054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.31421623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35692476
  PAW double counting   =     84746.21203347   -92179.94661417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.95171175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195543 eV

  energy without entropy =    -1006.38195543  energy(sigma->0) =    -1006.38195543


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




--------------------------------------- Iteration      8(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4300
    SETDIJ:  cpu time      1.8825: real time      1.8869
    TRIAL :  cpu time      1.7180: real time      1.7225
    CORREC:  cpu time      3.1973: real time      3.2051
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.3680: real time      7.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6190530E-06  (-0.1233975E-05)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1721728 magnetization      -0.0324032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.30916560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35695402
  PAW double counting   =     84746.18835629   -92179.90617776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.97355149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195605 eV

  energy without entropy =    -1006.38195605  energy(sigma->0) =    -1006.38195605


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




--------------------------------------- Iteration      8(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.8306: real time      1.8349
    TRIAL :  cpu time      1.8190: real time      1.8236
    CORREC:  cpu time      3.2104: real time      3.2182
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4291: real time      7.4476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8039497E-06  (-0.7465722E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1721895 magnetization      -0.0324089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.34012261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35857961
  PAW double counting   =     84746.19073242   -92179.89808677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.95468799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195686 eV

  energy without entropy =    -1006.38195686  energy(sigma->0) =    -1006.38195686


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




--------------------------------------- Iteration      8(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4404
    SETDIJ:  cpu time      1.8966: real time      1.9011
    TRIAL :  cpu time      1.8174: real time      1.8220
    CORREC:  cpu time      3.2327: real time      3.2407
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.5255: real time      7.5443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5780457E-06  (-0.4127281E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1720297 magnetization      -0.0324102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.35908251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35936743
  PAW double counting   =     84746.20801787   -92179.92131059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.93057811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195744 eV

  energy without entropy =    -1006.38195744  energy(sigma->0) =    -1006.38195744


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




--------------------------------------- Iteration      8(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4353
    SETDIJ:  cpu time      1.8359: real time      1.8402
    TRIAL :  cpu time      1.8844: real time      1.8892
    CORREC:  cpu time      3.2082: real time      3.2161
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.5047: real time      7.5233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3292953E-06  (-0.1150843E-06)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1719770 magnetization      -0.0324093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.35803800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35943363
  PAW double counting   =     84746.20172452   -92179.90715369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.93955271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195776 eV

  energy without entropy =    -1006.38195776  energy(sigma->0) =    -1006.38195776


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




--------------------------------------- Iteration      8(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      1.8529: real time      1.8573
    TRIAL :  cpu time      1.7388: real time      1.7432
    CORREC:  cpu time      3.2095: real time      3.2174
    EDDIAG:  cpu time      0.4758: real time      0.4770
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.8484: real time      7.8678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5046604E-07  (-0.8667194E-07)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1719253 magnetization      -0.0324092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.58362650
  Ewald energy   TEWEN  =     -5864.59883962
  -Hartree energ DENC   =    -63910.36068305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35958622
  PAW double counting   =     84746.20331601   -92179.90696034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.93884504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38195771 eV

  energy without entropy =    -1006.38195771  energy(sigma->0) =    -1006.38195771


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


  average scaling for gradient   0.4605


 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 -86.5608       2 -52.7978       3 -52.0469       4 -52.4828       5 -53.3441
       6 -52.1391       7 -52.2754       8 -53.2094       9 -53.4783      10-104.5636
      11-105.3424      12-105.1152      13-105.1274      14-104.6905      15-105.0901
      16-104.4525      17-105.2056      18-105.5363      19-105.8009      20-104.5815
      21-106.0499      22-105.0444      23-104.4926      24 -85.6422      25 -85.5404
      26 -85.1205      27 -85.1090      28 -85.3660      29 -85.4012      30 -85.6442
      31 -84.2596      32 -85.0956      33 -84.9126      34 -84.3900      35 -84.8567
      36 -85.4127      37 -85.0904      38-124.8546      39-125.7483      40-124.0691
      41-125.3129      42-124.2468      43-124.2656      44-125.2012      45-125.5460
      46-125.4188      47-125.0448      48-125.5573      49-125.2364      50-125.1933
      51-125.5737      52-125.3178      53-124.5746      54-124.8417      55-125.8626
      56-122.6260      57-125.7775      58-124.6062      59-126.7800      60-123.5900
      61-123.6400      62-126.5734      63-123.8430      64-125.1575      65-122.3597
      66-123.8075      67-124.5693      68-122.4555      69-126.6484      70-125.8307
      71-125.7989      72-125.2075      73-125.7955      74-124.5480      75-123.8615
      76-125.0000      77-126.2322      78-125.0779      79-125.0549      80-125.5180
      81-125.0298      82-125.0740      83-125.3049      84-123.5058      85-125.9905
      86-123.5370      87-125.8194      88-123.8243      89-124.5056      90-125.5786
      91-126.2522      92-124.5794      93-124.7880      94-125.5011      95-125.3152
      96-125.1516      97-125.4532      98-125.3358      99-125.5129     100-124.5606
     101-124.9524     102-124.9955     103-125.1613     104-124.9654     105-125.6175
     106-125.4177     107-125.0719     108-124.7436     109-125.2805
 
 
 
 E-fermi :   1.2265     XC(G=0):  -6.8486     alpha+bet : -6.3315

 Fermi energy:         1.2265179127

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4293      1.00000
      2    -139.2909      1.00000
      3    -139.1538      1.00000
      4    -138.7332      1.00000
      5    -138.4230      1.00000
      6    -138.2120      1.00000
      7    -138.0723      1.00000
      8    -137.9807      1.00000
      9    -113.8635      1.00000
     10    -106.8747      1.00000
     11    -106.6264      1.00000
     12    -106.3608      1.00000
     13    -106.1654      1.00000
     14    -106.0283      1.00000
     15    -105.9513      1.00000
     16    -105.9395      1.00000
     17    -105.9143      1.00000
     18    -105.8677      1.00000
     19    -105.5127      1.00000
     20    -105.4032      1.00000
     21    -105.3870      1.00000
     22    -105.3173      1.00000
     23    -105.2757      1.00000
     24     -93.6673      1.00000
     25     -93.6506      1.00000
     26     -93.6249      1.00000
     27     -93.5379      1.00000
     28     -93.5216      1.00000
     29     -93.4644      1.00000
     30     -93.4097      1.00000
     31     -93.3737      1.00000
     32     -93.3294      1.00000
     33     -92.9845      1.00000
     34     -92.9590      1.00000
     35     -92.9008      1.00000
     36     -92.6822      1.00000
     37     -92.6423      1.00000
     38     -92.5899      1.00000
     39     -92.4845      1.00000
     40     -92.4174      1.00000
     41     -92.3739      1.00000
     42     -92.3412      1.00000
     43     -92.2942      1.00000
     44     -92.2515      1.00000
     45     -92.2252      1.00000
     46     -92.1949      1.00000
     47     -92.1408      1.00000
     48     -69.7979      1.00000
     49     -69.7853      1.00000
     50     -69.6932      1.00000
     51     -66.6173      1.00000
     52     -66.6040      1.00000
     53     -66.5893      1.00000
     54     -66.3712      1.00000
     55     -66.3512      1.00000
     56     -66.3419      1.00000
     57     -66.1200      1.00000
     58     -66.0953      1.00000
     59     -66.0528      1.00000
     60     -65.9255      1.00000
     61     -65.8908      1.00000
     62     -65.8672      1.00000
     63     -65.7869      1.00000
     64     -65.7663      1.00000
     65     -65.7199      1.00000
     66     -65.7143      1.00000
     67     -65.7099      1.00000
     68     -65.6822      1.00000
     69     -65.6819      1.00000
     70     -65.6606      1.00000
     71     -65.6574      1.00000
     72     -65.6437      1.00000
     73     -65.6357      1.00000
     74     -65.6237      1.00000
     75     -65.6035      1.00000
     76     -65.5835      1.00000
     77     -65.5618      1.00000
     78     -65.2824      1.00000
     79     -65.2554      1.00000
     80     -65.1848      1.00000
     81     -65.1837      1.00000
     82     -65.1469      1.00000
     83     -65.1379      1.00000
     84     -65.1336      1.00000
     85     -65.1010      1.00000
     86     -65.0719      1.00000
     87     -65.0627      1.00000
     88     -65.0606      1.00000
     89     -65.0587      1.00000
     90     -65.0065      1.00000
     91     -64.9733      1.00000
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    520       9.9119      0.00000
 Fermi energy:         1.2265179127

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4290      1.00000
      2    -139.2905      1.00000
      3    -139.1538      1.00000
      4    -138.7332      1.00000
      5    -138.4230      1.00000
      6    -138.2116      1.00000
      7    -138.0722      1.00000
      8    -137.9806      1.00000
      9    -113.9122      1.00000
     10    -106.8747      1.00000
     11    -106.6264      1.00000
     12    -106.3608      1.00000
     13    -106.1654      1.00000
     14    -106.0285      1.00000
     15    -105.9513      1.00000
     16    -105.9395      1.00000
     17    -105.9142      1.00000
     18    -105.8677      1.00000
     19    -105.5127      1.00000
     20    -105.4032      1.00000
     21    -105.3870      1.00000
     22    -105.3173      1.00000
     23    -105.2757      1.00000
     24     -93.6671      1.00000
     25     -93.6502      1.00000
     26     -93.6246      1.00000
     27     -93.5378      1.00000
     28     -93.5215      1.00000
     29     -93.4643      1.00000
     30     -93.4098      1.00000
     31     -93.3737      1.00000
     32     -93.3295      1.00000
     33     -92.9845      1.00000
     34     -92.9590      1.00000
     35     -92.9008      1.00000
     36     -92.6822      1.00000
     37     -92.6424      1.00000
     38     -92.5900      1.00000
     39     -92.4843      1.00000
     40     -92.4171      1.00000
     41     -92.3735      1.00000
     42     -92.3412      1.00000
     43     -92.2942      1.00000
     44     -92.2515      1.00000
     45     -92.2252      1.00000
     46     -92.1947      1.00000
     47     -92.1409      1.00000
     48     -69.8830      1.00000
     49     -69.8352      1.00000
     50     -69.7458      1.00000
     51     -66.6173      1.00000
     52     -66.6040      1.00000
     53     -66.5893      1.00000
     54     -66.3712      1.00000
     55     -66.3512      1.00000
     56     -66.3419      1.00000
     57     -66.1201      1.00000
     58     -66.0954      1.00000
     59     -66.0528      1.00000
     60     -65.9255      1.00000
     61     -65.8908      1.00000
     62     -65.8672      1.00000
     63     -65.7869      1.00000
     64     -65.7671      1.00000
     65     -65.7200      1.00000
     66     -65.7142      1.00000
     67     -65.7100      1.00000
     68     -65.6822      1.00000
     69     -65.6817      1.00000
     70     -65.6606      1.00000
     71     -65.6574      1.00000
     72     -65.6437      1.00000
     73     -65.6357      1.00000
     74     -65.6237      1.00000
     75     -65.6035      1.00000
     76     -65.5832      1.00000
     77     -65.5618      1.00000
     78     -65.2824      1.00000
     79     -65.2554      1.00000
     80     -65.1848      1.00000
     81     -65.1837      1.00000
     82     -65.1469      1.00000
     83     -65.1379      1.00000
     84     -65.1336      1.00000
     85     -65.1009      1.00000
     86     -65.0719      1.00000
     87     -65.0627      1.00000
     88     -65.0606      1.00000
     89     -65.0586      1.00000
     90     -65.0065      1.00000
     91     -64.9733      1.00000
     92     -64.9415      1.00000
     93     -25.4755      1.00000
     94     -25.3652      1.00000
     95     -25.2323      1.00000
     96     -24.5658      1.00000
     97     -24.5422      1.00000
     98     -24.5260      1.00000
     99     -24.4772      1.00000
    100     -24.3787      1.00000
    101     -24.2775      1.00000
    102     -24.2553      1.00000
    103     -24.1799      1.00000
    104     -24.0809      1.00000
    105     -23.7252      1.00000
    106     -23.6032      1.00000
    107     -23.2512      1.00000
    108     -22.8983      1.00000
    109     -22.8732      1.00000
    110     -22.7908      1.00000
    111     -22.7446      1.00000
    112     -22.6483      1.00000
    113     -22.6270      1.00000
    114     -22.4786      1.00000
    115     -22.4276      1.00000
    116     -22.3989      1.00000
    117     -22.3713      1.00000
    118     -22.3011      1.00000
    119     -22.2644      1.00000
    120     -22.2403      1.00000
    121     -22.1659      1.00000
    122     -22.1566      1.00000
    123     -22.1439      1.00000
    124     -22.1039      1.00000
    125     -22.0921      1.00000
    126     -22.0395      1.00000
    127     -21.9727      1.00000
    128     -21.9473      1.00000
    129     -21.9386      1.00000
    130     -21.9194      1.00000
    131     -21.8911      1.00000
    132     -21.8682      1.00000
    133     -21.8599      1.00000
    134     -21.7831      1.00000
    135     -21.7542      1.00000
    136     -21.7520      1.00000
    137     -21.6954      1.00000
    138     -21.6919      1.00000
    139     -21.6307      1.00000
    140     -21.6198      1.00000
    141     -21.5390      1.00000
    142     -21.4985      1.00000
    143     -21.4459      1.00000
    144     -21.3333      1.00000
    145     -21.3170      1.00000
    146     -21.2724      1.00000
    147     -21.2327      1.00000
    148     -21.1730      1.00000
    149     -21.1233      1.00000
    150     -21.0741      1.00000
    151     -20.7195      1.00000
    152     -20.6843      1.00000
    153     -20.5558      1.00000
    154     -20.5011      1.00000
    155     -20.4200      1.00000
    156     -20.2138      1.00000
    157     -20.1702      1.00000
    158     -20.1379      1.00000
    159     -20.0958      1.00000
    160     -19.8684      1.00000
    161     -19.8082      1.00000
    162     -18.7108      1.00000
    163     -18.5389      1.00000
    164     -18.4265      1.00000
    165     -13.8642      1.00000
    166     -13.4982      1.00000
    167     -13.3937      1.00000
    168     -12.7400      1.00000
    169     -12.5301      1.00000
    170     -12.3721      1.00000
    171     -12.2446      1.00000
    172     -11.7009      1.00000
    173     -11.5999      1.00000
    174     -11.5509      1.00000
    175     -11.4983      1.00000
    176     -11.2904      1.00000
    177     -11.1324      1.00000
    178     -10.9113      1.00000
    179     -10.7523      1.00000
    180     -10.5745      1.00000
    181     -10.4642      1.00000
    182     -10.4132      1.00000
    183     -10.1573      1.00000
    184     -10.1322      1.00000
    185     -10.0562      1.00000
    186     -10.0056      1.00000
    187      -9.9250      1.00000
    188      -9.8546      1.00000
    189      -9.8017      1.00000
    190      -9.7259      1.00000
    191      -9.6578      1.00000
    192      -9.6094      1.00000
    193      -9.5837      1.00000
    194      -9.4716      1.00000
    195      -9.4091      1.00000
    196      -9.3835      1.00000
    197      -9.3084      1.00000
    198      -9.1951      1.00000
    199      -9.1522      1.00000
    200      -9.1291      1.00000
    201      -9.0602      1.00000
    202      -9.0164      1.00000
    203      -8.9917      1.00000
    204      -8.9356      1.00000
    205      -8.8704      1.00000
    206      -8.7738      1.00000
    207      -8.7346      1.00000
    208      -8.6778      1.00000
    209      -8.6403      1.00000
    210      -8.6002      1.00000
    211      -8.5504      1.00000
    212      -8.5328      1.00000
    213      -8.4797      1.00000
    214      -8.4267      1.00000
    215      -8.3752      1.00000
    216      -8.3285      1.00000
    217      -8.2094      1.00000
    218      -8.1614      1.00000
    219      -7.9183      1.00000
    220      -7.8787      1.00000
    221      -7.7147      1.00000
    222      -7.6789      1.00000
    223      -7.6494      1.00000
    224      -7.5061      1.00000
    225      -7.3841      1.00000
    226      -7.3346      1.00000
    227      -7.2383      1.00000
    228      -7.1808      1.00000
    229      -6.9958      1.00000
    230      -6.9043      1.00000
    231      -6.8592      1.00000
    232      -6.8490      1.00000
    233      -6.8137      1.00000
    234      -6.8043      1.00000
    235      -6.7126      1.00000
    236      -6.6887      1.00000
    237      -6.6209      1.00000
    238      -6.5541      1.00000
    239      -6.5458      1.00000
    240      -6.5226      1.00000
    241      -6.5016      1.00000
    242      -6.4342      1.00000
    243      -6.4168      1.00000
    244      -6.3759      1.00000
    245      -6.3573      1.00000
    246      -6.3378      1.00000
    247      -6.3141      1.00000
    248      -6.2889      1.00000
    249      -6.2747      1.00000
    250      -6.2587      1.00000
    251      -6.2403      1.00000
    252      -6.2180      1.00000
    253      -6.1786      1.00000
    254      -6.1715      1.00000
    255      -6.1223      1.00000
    256      -6.1039      1.00000
    257      -6.0812      1.00000
    258      -6.0290      1.00000
    259      -5.9999      1.00000
    260      -5.9684      1.00000
    261      -5.9352      1.00000
    262      -5.8892      1.00000
    263      -5.8412      1.00000
    264      -5.7713      1.00000
    265      -5.7362      1.00000
    266      -5.7015      1.00000
    267      -5.6491      1.00000
    268      -5.6437      1.00000
    269      -5.6090      1.00000
    270      -5.5562      1.00000
    271      -5.5324      1.00000
    272      -5.4638      1.00000
    273      -5.4226      1.00000
    274      -5.3968      1.00000
    275      -5.3744      1.00000
    276      -5.2642      1.00000
    277      -5.2363      1.00000
    278      -5.2181      1.00000
    279      -5.2012      1.00000
    280      -5.1946      1.00000
    281      -5.1554      1.00000
    282      -5.1362      1.00000
    283      -5.1298      1.00000
    284      -5.1099      1.00000
    285      -5.0491      1.00000
    286      -5.0135      1.00000
    287      -4.9898      1.00000
    288      -4.9805      1.00000
    289      -4.9414      1.00000
    290      -4.9233      1.00000
    291      -4.8916      1.00000
    292      -4.8665      1.00000
    293      -4.8519      1.00000
    294      -4.7994      1.00000
    295      -4.7883      1.00000
    296      -4.7685      1.00000
    297      -4.7291      1.00000
    298      -4.7176      1.00000
    299      -4.6608      1.00000
    300      -4.6503      1.00000
    301      -4.6151      1.00000
    302      -4.5883      1.00000
    303      -4.5667      1.00000
    304      -4.5459      1.00000
    305      -4.4954      1.00000
    306      -4.4902      1.00000
    307      -4.4631      1.00000
    308      -4.4531      1.00000
    309      -4.4222      1.00000
    310      -4.3876      1.00000
    311      -4.3702      1.00000
    312      -4.3634      1.00000
    313      -4.3458      1.00000
    314      -4.3249      1.00000
    315      -4.2966      1.00000
    316      -4.2810      1.00000
    317      -4.2178      1.00000
    318      -4.1998      1.00000
    319      -4.1379      1.00000
    320      -4.1130      1.00000
    321      -4.1078      1.00000
    322      -4.0799      1.00000
    323      -4.0592      1.00000
    324      -4.0431      1.00000
    325      -4.0182      1.00000
    326      -4.0079      1.00000
    327      -3.9924      1.00000
    328      -3.9546      1.00000
    329      -3.9148      1.00000
    330      -3.9045      1.00000
    331      -3.9012      1.00000
    332      -3.8843      1.00000
    333      -3.8691      1.00000
    334      -3.8536      1.00000
    335      -3.8236      1.00000
    336      -3.7957      1.00000
    337      -3.7910      1.00000
    338      -3.7554      1.00000
    339      -3.7347      1.00000
    340      -3.7229      1.00000
    341      -3.6786      1.00000
    342      -3.6597      1.00000
    343      -3.6378      1.00000
    344      -3.6049      1.00000
    345      -3.5948      1.00000
    346      -3.5216      1.00000
    347      -3.5074      1.00000
    348      -3.4698      1.00000
    349      -3.4524      1.00000
    350      -3.4113      1.00000
    351      -3.3962      1.00000
    352      -3.3727      1.00000
    353      -3.3448      1.00000
    354      -3.3133      1.00000
    355      -3.2972      1.00000
    356      -3.2304      1.00000
    357      -3.1975      1.00000
    358      -3.1761      1.00000
    359      -3.1325      1.00000
    360      -3.1138      1.00000
    361      -3.0675      1.00000
    362      -3.0438      1.00000
    363      -3.0069      1.00000
    364      -2.9581      1.00000
    365      -2.9478      1.00000
    366      -2.9401      1.00000
    367      -2.8959      1.00000
    368      -2.8391      1.00000
    369      -2.8217      1.00000
    370      -2.7659      1.00000
    371      -2.7177      1.00000
    372      -2.6589      1.00000
    373      -2.5474      1.00000
    374      -2.4461      1.00000
    375      -2.3905      1.00000
    376      -2.2459      1.00000
    377      -2.1765      1.00000
    378      -2.1129      1.00000
    379      -2.0153      1.00000
    380      -1.9114      1.00000
    381      -0.5905      1.00000
    382      -0.5278      1.00000
    383      -0.4718      1.00000
    384      -0.3817      1.00000
    385      -0.3358      1.00000
    386       0.9893      1.00000
    387       3.7109      0.00000
    388       4.3098      0.00000
    389       4.5055      0.00000
    390       4.6419      0.00000
    391       4.8984      0.00000
    392       5.0262      0.00000
    393       5.0511      0.00000
    394       5.1114      0.00000
    395       5.3769      0.00000
    396       5.4624      0.00000
    397       5.5161      0.00000
    398       5.7480      0.00000
    399       5.8200      0.00000
    400       5.8806      0.00000
    401       5.9412      0.00000
    402       5.9935      0.00000
    403       6.0090      0.00000
    404       6.0206      0.00000
    405       6.0392      0.00000
    406       6.0934      0.00000
    407       6.2042      0.00000
    408       6.2301      0.00000
    409       6.3299      0.00000
    410       6.4085      0.00000
    411       6.5115      0.00000
    412       6.6142      0.00000
    413       6.6578      0.00000
    414       6.7175      0.00000
    415       6.7529      0.00000
    416       6.8007      0.00000
    417       6.8308      0.00000
    418       6.8388      0.00000
    419       6.8887      0.00000
    420       6.8972      0.00000
    421       6.9482      0.00000
    422       6.9874      0.00000
    423       7.0138      0.00000
    424       7.0341      0.00000
    425       7.0773      0.00000
    426       7.1136      0.00000
    427       7.1156      0.00000
    428       7.1569      0.00000
    429       7.1877      0.00000
    430       7.1962      0.00000
    431       7.2529      0.00000
    432       7.2800      0.00000
    433       7.2845      0.00000
    434       7.3475      0.00000
    435       7.3513      0.00000
    436       7.3729      0.00000
    437       7.3888      0.00000
    438       7.4254      0.00000
    439       7.4416      0.00000
    440       7.4763      0.00000
    441       7.5070      0.00000
    442       7.5534      0.00000
    443       7.5651      0.00000
    444       7.6205      0.00000
    445       7.6362      0.00000
    446       7.6659      0.00000
    447       7.6882      0.00000
    448       7.7203      0.00000
    449       7.7362      0.00000
    450       7.7624      0.00000
    451       7.7929      0.00000
    452       7.8259      0.00000
    453       7.8414      0.00000
    454       7.8951      0.00000
    455       7.9079      0.00000
    456       7.9386      0.00000
    457       7.9518      0.00000
    458       7.9709      0.00000
    459       8.0088      0.00000
    460       8.0180      0.00000
    461       8.0707      0.00000
    462       8.0953      0.00000
    463       8.1142      0.00000
    464       8.1363      0.00000
    465       8.1779      0.00000
    466       8.2032      0.00000
    467       8.2128      0.00000
    468       8.2276      0.00000
    469       8.2696      0.00000
    470       8.3206      0.00000
    471       8.3302      0.00000
    472       8.3792      0.00000
    473       8.3955      0.00000
    474       8.4054      0.00000
    475       8.4557      0.00000
    476       8.4762      0.00000
    477       8.5122      0.00000
    478       8.5165      0.00000
    479       8.5609      0.00000
    480       8.5660      0.00000
    481       8.6419      0.00000
    482       8.6898      0.00000
    483       8.7156      0.00000
    484       8.7425      0.00000
    485       8.7543      0.00000
    486       8.7926      0.00000
    487       8.7953      0.00000
    488       8.8355      0.00000
    489       8.9202      0.00000
    490       8.9359      0.00000
    491       8.9680      0.00000
    492       8.9910      0.00000
    493       9.0331      0.00000
    494       9.0594      0.00000
    495       9.1082      0.00000
    496       9.1377      0.00000
    497       9.1615      0.00000
    498       9.1827      0.00000
    499       9.1999      0.00000
    500       9.2249      0.00000
    501       9.2791      0.00000
    502       9.2985      0.00000
    503       9.3436      0.00000
    504       9.3577      0.00000
    505       9.3811      0.00000
    506       9.4159      0.00000
    507       9.4469      0.00000
    508       9.4654      0.00000
    509       9.4820      0.00000
    510       9.5373      0.00000
    511       9.5861      0.00000
    512       9.6122      0.00000
    513       9.6423      0.00000
    514       9.6795      0.00000
    515       9.7157      0.00000
    516       9.7960      0.00000
    517       9.8180      0.00000
    518       9.8332      0.00000
    519       9.8671      0.00000
    520       9.9066      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
-79.913  16.022 -16.307  -0.013   0.021   0.015  -0.012   0.017
 16.022   3.750  -6.498   0.002  -0.006  -0.002   0.003  -0.004
-16.307  -6.498  15.856  -0.020  -0.021   0.031  -0.011  -0.012
 -0.013   0.002  -0.020 -73.194   0.009  -0.006 -63.823   0.012
  0.021  -0.006  -0.021   0.009 -73.125   0.005   0.012 -63.763
  0.015  -0.002   0.031  -0.006   0.005 -73.174  -0.012  -0.002
 -0.012   0.003  -0.011 -63.823   0.012  -0.012 -55.702   0.014
  0.017  -0.004  -0.012   0.012 -63.763  -0.002   0.014 -55.649
  0.014  -0.003   0.017  -0.012  -0.002 -63.798  -0.015  -0.007
 -0.016  -0.001   0.028   8.608  -0.038   0.056   5.048  -0.043
  0.012   0.001   0.030  -0.038   8.616   0.063  -0.043   5.051
  0.021   0.003  -0.044   0.056   0.063   8.545   0.063   0.070
 -0.010  -0.030   0.035  -0.002   0.008  -0.018  -0.004   0.007
  0.012   0.021  -0.027   0.032  -0.005   0.008   0.029  -0.003
  0.035  -0.010   0.008   0.001   0.045  -0.000   0.000   0.042
  0.001  -0.034   0.038   0.008  -0.001   0.021   0.007  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.002  -0.012  -0.005
 -0.040   0.015   0.072  -0.002  -0.005   0.008  -0.003  -0.004
  0.023  -0.010  -0.046  -0.024   0.007  -0.005  -0.020   0.006
 -0.042   0.007   0.026  -0.001  -0.029   0.001  -0.002  -0.025
 -0.052   0.017   0.076  -0.005  -0.005  -0.018  -0.004  -0.005
  0.018  -0.008  -0.040  -0.000   0.003  -0.004  -0.001   0.002
  0.085   0.041  -0.017   0.028   0.005  -0.016   0.028   0.004
 -0.056  -0.028   0.012  -0.007  -0.021   0.005  -0.008  -0.020
  0.042   0.007  -0.000   0.009  -0.008  -0.014   0.008  -0.011
  0.097   0.043  -0.018   0.005   0.030  -0.011   0.004   0.030
 -0.047  -0.024   0.011   0.020  -0.002   0.026   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.023   0.023  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.018  -0.001   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.013  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.006   0.007  -0.032  -0.020   0.048  -0.035  -0.019
 -0.007   0.002  -0.005   0.033   0.043  -0.050   0.039   0.048
 -0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.008  -0.002  -0.006   0.024  -0.002  -0.032   0.026   0.002
  0.002   0.002   0.002   0.002   0.021  -0.016  -0.000   0.028
  0.005  -0.000   0.003   0.001  -0.025   0.029   0.005  -0.027
 -0.003  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.952  16.045 -16.295  -0.005   0.030   0.001  -0.004   0.027
 16.045   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.295  -6.572  15.434   0.001   0.011  -0.004   0.001   0.001
 -0.005  -0.003   0.001 -73.256   0.035  -0.030 -63.870   0.030
  0.030  -0.010   0.011   0.035 -73.164  -0.009   0.030 -63.790
  0.001   0.005  -0.004  -0.030  -0.009 -73.189  -0.026  -0.008
 -0.004  -0.003   0.001 -63.870   0.030  -0.026 -55.740   0.025
  0.027  -0.011   0.001   0.030 -63.790  -0.008   0.025 -55.672
  0.001   0.006  -0.001  -0.026  -0.008 -63.811  -0.023  -0.007
  0.010   0.008  -0.013   8.592   0.016  -0.010   5.022   0.011
  0.047   0.012  -0.053   0.016   8.623   0.002   0.011   5.048
 -0.021  -0.013   0.029  -0.010   0.002   8.616  -0.003   0.007
 -0.035   0.002  -0.027  -0.005  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.035   0.001  -0.000   0.029  -0.000
  0.036  -0.004  -0.004   0.001   0.039   0.002   0.001   0.035
 -0.012  -0.002  -0.022  -0.000  -0.006   0.034   0.001  -0.004
  0.038  -0.004   0.018  -0.003  -0.000  -0.004  -0.005  -0.001
  0.013  -0.008   0.050   0.009   0.008  -0.014   0.009   0.005
 -0.025   0.008  -0.032  -0.033  -0.005   0.008  -0.032  -0.005
 -0.035   0.002   0.017   0.001  -0.028  -0.006   0.001  -0.029
 -0.009  -0.005   0.052   0.008   0.011  -0.042   0.005   0.010
 -0.023   0.006  -0.031  -0.007  -0.004   0.011  -0.004  -0.003
  0.001   0.022  -0.013  -0.015  -0.012   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.012   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.022   0.023  -0.013  -0.012  -0.017   0.047  -0.013  -0.017
  0.011  -0.013   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.026   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.018  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.010   0.006  -0.009   0.008
 -0.006  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.001   0.000   0.000  -0.018  -0.019  -0.009  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.030   0.003   0.005  -0.025
  0.002   0.001  -0.002  -0.009   0.010  -0.008  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.197  -0.001  -0.007  -0.190   0.050   0.007   0.204  -0.053  -0.001  -0.007   0.003   0.156  -0.106   0.017   0.165
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.007   0.001   2.269   0.179  -0.263  -0.306  -0.192   0.282   0.010   0.005  -0.007  -0.001  -0.033   0.012   0.046
  0.001  -0.190   0.002   0.179   2.296  -0.293  -0.192  -0.332   0.313   0.005   0.011  -0.008   0.038  -0.011   0.033   0.012
  0.001   0.050  -0.002  -0.263  -0.293   2.600   0.282   0.313  -0.660  -0.007  -0.008   0.018  -0.123   0.040  -0.036  -0.101
  0.001   0.007  -0.001  -0.306  -0.192   0.282   0.350   0.205  -0.301  -0.009  -0.005   0.008   0.001   0.036  -0.013  -0.050
 -0.001   0.204  -0.002  -0.192  -0.332   0.313   0.205   0.374  -0.334  -0.005  -0.010   0.009  -0.042   0.012  -0.036  -0.013
 -0.001  -0.053   0.002   0.282   0.313  -0.660  -0.301  -0.334   0.729   0.008   0.009  -0.019   0.134  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.010   0.005  -0.007  -0.009  -0.005   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.156  -0.000  -0.001   0.038  -0.123   0.001  -0.042   0.134  -0.000   0.001  -0.004   1.973   0.019  -0.001  -0.025
 -0.000  -0.106   0.000  -0.033  -0.011   0.040   0.036   0.012  -0.044  -0.000  -0.000   0.002   0.019   1.989   0.001   0.022
  0.000   0.017  -0.000   0.012   0.033  -0.036  -0.013  -0.036   0.039   0.000   0.002  -0.001  -0.001   0.001   1.997  -0.007
  0.001   0.165  -0.000   0.046   0.012  -0.101  -0.050  -0.013   0.110   0.002  -0.000  -0.003  -0.025   0.022  -0.007   1.972
 -0.000  -0.097   0.000  -0.104  -0.021   0.037   0.113   0.023  -0.040  -0.004  -0.001   0.001   0.015  -0.016  -0.001   0.021
  0.000  -0.013  -0.000  -0.022  -0.017   0.036   0.024   0.018  -0.039  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.014  -0.017  -0.016  -0.016   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.015   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.014  -0.000  -0.016  -0.021   0.035   0.017   0.023  -0.038  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.008   0.010  -0.019  -0.008  -0.011   0.021   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.010   0.019   0.010   0.009  -0.016  -0.000  -0.000   0.000   0.004  -0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.014  -0.018  -0.010  -0.011   0.016   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.011  -0.015  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.002  -0.003  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.001   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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.742   0.001   0.181   0.344  -0.327  -0.198  -0.374   0.356   0.006   0.011  -0.010   0.133  -0.104   0.026   0.137
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.181  -0.000  -0.055  -0.071   0.076   0.059   0.081  -0.087  -0.002  -0.002   0.002  -0.059   0.064  -0.019  -0.025
  0.000   0.344  -0.001  -0.071  -0.147   0.131   0.081   0.161  -0.146  -0.002  -0.004   0.004  -0.036   0.048   0.040  -0.071
 -0.001  -0.327   0.001   0.076   0.131  -0.155  -0.087  -0.146   0.173   0.002   0.004  -0.004   0.073  -0.032   0.036   0.093
 -0.000  -0.198   0.001   0.059   0.081  -0.087  -0.064  -0.092   0.099   0.002   0.003  -0.003   0.064  -0.069   0.021   0.027
 -0.000  -0.374   0.001   0.081   0.161  -0.146  -0.092  -0.176   0.164   0.003   0.005  -0.005   0.039  -0.053  -0.043   0.077
  0.001   0.356  -0.001  -0.087  -0.146   0.173   0.099   0.164  -0.194  -0.003  -0.005   0.006  -0.079   0.035  -0.040  -0.101
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.133  -0.001  -0.059  -0.036   0.073   0.064   0.039  -0.079  -0.002  -0.001   0.003  -0.016   0.016  -0.002  -0.021
 -0.000  -0.104   0.001   0.064   0.048  -0.032  -0.069  -0.053   0.035   0.002   0.002  -0.001   0.016  -0.008   0.003   0.017
  0.000   0.026  -0.000  -0.019   0.040   0.036   0.021  -0.043  -0.040  -0.001   0.002   0.001  -0.002   0.003   0.006  -0.002
  0.000   0.137  -0.001  -0.025  -0.071   0.093   0.027   0.077  -0.101  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.016
 -0.000  -0.081   0.001   0.002   0.023  -0.069  -0.002  -0.026   0.075  -0.000   0.001  -0.003   0.011  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.004   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.008   0.001
  0.000  -0.010   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2442: real time      0.2448
    STRESS:  cpu time      2.7529: real time      2.7595
    FORCOR:  cpu time      0.4275: real time      0.4285
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.58363  1030.58363  1030.58363
  Ewald    1628.36778  1811.58278 -9304.89901  -261.20823  -787.97829 -1762.84237
  Hartree 24392.05744 24547.40561 14970.90008  -232.59955  -756.31927 -1627.53608
  E(xc)   -4579.20860 -4579.80941 -4579.56028     0.45564     0.01346     0.24558
  Local  -41450.16243-41780.13548-21085.35292   480.53638  1546.80015  3386.45735
  n-local   431.41010   437.40843   423.48430    -3.42229    -0.76736    -3.09702
  augment  3757.00014  3755.44210  3756.42239     2.58466    -0.46923     1.26681
  Kinetic 14790.59228 14777.75342 14788.05412    13.54097    -1.21315     5.29359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.64034     0.23107    -0.36770    -0.11243     0.06632    -0.21215
  in kB       0.46190     0.16668    -0.26523    -0.08110     0.04784    -0.15303
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2221.11
      direct lattice vectors                 reciprocal lattice vectors
    13.865387461  0.037296010  0.071530170     0.072013887  0.041340887 -0.000591356
    -6.901890691 12.022762393 -0.000533491    -0.000221851  0.083048190 -0.000298055
     0.081712717  0.047965477 13.303983500    -0.000387199 -0.000218943  0.075168625

  length of vectors
    13.865622128 13.863005120 13.304320900     0.083038657  0.083049021  0.075169941


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.217E+03 -.211E+03 0.289E+03   -.221E+03 0.213E+03 -.280E+03   0.395E+01 -.196E+01 -.878E+01
   0.190E+02 -.175E+03 -.321E+03   -.837E+01 0.176E+03 0.320E+03   -.106E+02 -.939E+00 0.550E+00
   -.446E+02 -.334E+03 -.356E+03   0.491E+02 0.342E+03 0.358E+03   -.448E+01 -.820E+01 -.186E+01
   -.244E+03 0.270E+02 -.309E+03   0.239E+03 -.353E+02 0.311E+03   0.585E+01 0.827E+01 -.254E+01
   -.367E+03 0.111E+03 -.429E+03   0.356E+03 -.111E+03 0.428E+03   0.113E+02 0.418E+00 0.139E+01
   0.269E+03 -.161E+02 0.232E+03   -.278E+03 0.163E+02 -.235E+03   0.933E+01 -.229E+00 0.274E+01
   0.362E+03 -.283E+03 0.350E+03   -.371E+03 0.283E+03 -.351E+03   0.875E+01 -.423E+00 0.119E+01
   0.189E+03 0.246E+03 0.262E+03   -.183E+03 -.237E+03 -.259E+03   -.599E+01 -.972E+01 -.322E+01
   -.123E+03 0.559E+03 0.362E+03   0.126E+03 -.554E+03 -.360E+03   -.282E+01 -.540E+01 -.204E+01
   -.187E+03 -.196E+03 -.154E+03   0.181E+03 0.204E+03 0.155E+03   0.562E+01 -.798E+01 -.103E+01
   0.255E+03 0.735E+02 -.236E+03   -.251E+03 -.737E+02 0.239E+03   -.388E+01 0.188E+00 -.266E+01
   -.888E+02 -.286E+03 0.184E+03   0.935E+02 0.282E+03 -.187E+03   -.470E+01 0.400E+01 0.344E+01
   0.355E+03 0.228E+02 -.310E+03   -.353E+03 -.285E+02 0.313E+03   -.114E+01 0.568E+01 -.327E+01
   0.652E+02 -.172E+03 0.201E+03   -.768E+02 0.173E+03 -.205E+03   0.116E+02 -.813E+00 0.404E+01
   -.458E+03 -.278E+03 0.314E+03   0.469E+03 0.277E+03 -.320E+03   -.118E+02 0.193E+01 0.625E+01
   0.146E+03 -.122E+03 0.236E+03   -.157E+03 0.127E+03 -.240E+03   0.105E+02 -.426E+01 0.462E+01
   0.407E+03 -.419E+02 0.334E+03   -.408E+03 0.474E+02 -.336E+03   0.149E+01 -.561E+01 0.219E+01
   0.193E+03 -.809E+02 -.975E+02   -.197E+03 0.756E+02 0.101E+03   0.369E+01 0.538E+01 -.370E+01
   -.989E+02 0.223E+03 -.138E+03   0.976E+02 -.219E+03 0.138E+03   0.136E+01 -.339E+01 -.385E-01
   -.245E+00 -.190E+03 -.250E+03   0.241E+01 0.200E+03 0.256E+03   -.219E+01 -.988E+01 -.611E+01
   0.109E+03 0.175E+03 0.188E+03   -.108E+03 -.176E+03 -.188E+03   -.116E+01 0.545E+00 -.445E-01
   -.220E+03 0.251E+02 0.132E+03   0.219E+03 -.207E+02 -.133E+03   0.104E+01 -.445E+01 0.626E+00
   -.251E+02 -.296E+03 -.327E+03   0.258E+02 0.306E+03 0.333E+03   -.603E+00 -.107E+02 -.569E+01
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 -----------------------------------------------------------------------------------------------
   -.861E+01 0.205E+02 0.672E+01   0.134E-11 0.114E-11 0.242E-11   0.895E+01 -.204E+02 -.680E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18693      3.82123      3.44378        -0.041454      0.014644      0.073492
     -1.51302     10.51969     10.46373         0.023191     -0.011331      0.001791
      5.37645      6.66267      6.07977        -0.036009     -0.021730     -0.016414
      1.74074      5.46472     10.38857         0.003429      0.020632     -0.060699
      8.54514      1.54799      6.10005         0.003854     -0.003658      0.014148
     -1.42652     10.74336      7.29654         0.011809     -0.038808      0.060270
      5.35840      6.62672      2.88958        -0.024160     -0.025435      0.000732
      1.54000      5.47975      7.27034        -0.020812     -0.003084     -0.037977
      8.49877      1.38337      2.98724         0.002169      0.027489     -0.039306
     -1.41604      2.69160      1.58216        -0.011772     -0.009059      0.011974
     -1.42852      5.42457     10.47310        -0.030773     -0.015768      0.044074
      2.98243      8.21284      7.15764         0.014963     -0.052354      0.039289
      5.39850      1.53455      6.22206         0.016912      0.000223      0.017356
     10.85492      0.19891     11.75513         0.006094      0.030266     -0.004592
     10.01720      4.17655      2.78657        -0.060513      0.139182     -0.035889
     -2.91097      8.12273      7.13618         0.070218      0.068954      0.026344
      4.10354      3.88728      2.80188        -0.015599     -0.055821     -0.002072
      5.27347      9.39383      1.65597         0.009056      0.085082      0.013816
     -3.67715     11.91041      1.52460         0.038823      0.015258      0.011572
      1.48016     10.82408     10.63667        -0.024153      0.013678      0.021403
      8.48663      9.31472     11.79236        -0.009223     -0.015474     -0.075609
      1.71281      2.76092     11.72726        -0.071130     -0.008184     -0.025487
      8.41378      6.72005      6.22755         0.045724     -0.021212      0.057080
     -1.51348      5.34552      7.29404         0.024017     -0.019548      0.027240
      8.44855      9.31194      1.59829        -0.000866      0.016958     -0.028774
     -3.78336     12.02501     11.68369        -0.035806      0.008428     -0.013566
      5.47318      1.14769      2.99747         0.004268     -0.036163     -0.031679
      5.36721      9.45854     11.74741         0.017784      0.024895     -0.028109
      3.10500      8.17732     10.40495        -0.021016      0.016182     -0.022099
     10.10574      4.11116      6.03910        -0.028207      0.011711      0.012811
     -1.29919      2.65048     11.66863        -0.026918     -0.003103     -0.050156
      1.57655     10.90582      7.36897        -0.013034      0.001046      0.006334
     -3.02715      7.97134     10.38315        -0.034416      0.013463      0.013547
      1.61026      2.53090      1.66083         0.005979     -0.012257      0.031330
     10.86557      0.11943      1.70540         0.045180      0.021090     -0.024519
      8.36052      6.73029      2.96034         0.021211      0.027073     -0.060196
      3.79405      4.09695      6.02400         0.022111     -0.014971      0.003191
     11.66669      1.26019      2.30329         0.002266     -0.034750      0.011311
     -2.25344      9.16182     11.04477        -0.014578      0.005511      0.004640
      0.21838      5.84645     10.66034        -0.022637      0.005149      0.034688
     -1.93217      6.65702      6.70203         0.014635     -0.023675     -0.043857
      1.81421      6.96695      6.80861         0.006130      0.003360     -0.001264
      7.07192      1.94462      6.49163        -0.031804     -0.028382     -0.006667
      4.89709     10.79082     11.22782         0.010935     -0.012024     -0.024907
      7.01139      9.66606      1.91346        -0.001736     -0.012450      0.018843
     -4.83971     10.92732     11.52576         0.004579     -0.023343      0.012796
      8.79333      2.89821      2.51970         0.068958     -0.054971      0.009553
      4.53936      5.30507      6.61591        -0.007675     -0.031733     -0.023142
      5.01762      2.44510      2.32793        -0.031990      0.015614      0.026275
      2.24023      9.23689     11.02938         0.005173     -0.039180      0.028527
      0.16432     10.84891      6.75406        -0.004724      0.010217     -0.007658
      9.26015      5.17659      6.66521        -0.026319      0.068643     -0.020374
      0.10441      2.58101     11.05786         0.054468      0.015578     -0.027777
      2.17021      1.15132      2.05849        -0.007561      0.063824      0.026120
      6.96078      6.70458      2.33422         0.013396      0.006901      0.022322
     11.50326      4.05886      2.04203         0.026710     -0.021820     -0.023623
     -2.58176     11.73205     10.75815         0.013124     -0.006332     -0.002782
     -1.92943      4.00319     11.33220        -0.000608      0.067467     -0.024504
     -2.27480      4.15984      6.54862        -0.000206     -0.004877     -0.016064
      4.49810      7.92986      6.44292        -0.054538      0.044797      0.050665
      4.84098      0.14938      7.04958        -0.006714      0.001113      0.013390
      4.57494      8.29553     11.00482        -0.023033     -0.021801      0.000622
      4.71178      8.00689      2.45034         0.009475      0.000201     -0.014679
     -2.16975     11.98200      2.39687        -0.052897     -0.009299     -0.059034
     -4.50508      7.97069      6.65175        -0.066897     -0.027083     -0.024388
      2.35534      4.24127     11.17836         0.018737     -0.008478      0.033513
      2.48125      3.63701      2.23336        -0.037406     -0.045883     -0.029483
      9.27118      0.08743     11.23454        -0.007842      0.013660      0.000038
      8.95214      8.15532      2.55162        -0.014884     -0.016181     -0.002947
      9.09035      0.26062      6.97400         0.027665     -0.024271      0.002327
      2.29353      4.31200      6.38208         0.016602     -0.003272      0.023060
     -4.50275      8.16205     10.73124         0.059495     -0.003576     -0.019562
      9.37449      0.28585      2.15230        -0.017274      0.019574      0.002734
      0.20540      2.66660      2.22373         0.119862      0.005222      0.011163
     -0.14590     10.72933     11.20401        -0.011037      0.009263     -0.014991
     -2.50617      6.69434     11.01043        -0.027434      0.002519      0.017595
     -0.03730      5.04071      6.98619         0.039037     -0.006749     -0.010212
      2.41888      9.81947      6.73753        -0.031107      0.071077     -0.005101
      4.29896      2.83175      6.67759        -0.008328      0.008822      0.002705
      6.80940      9.19074     11.37402        -0.009159     -0.003019     -0.016312
      4.43650     10.80259      2.24535        -0.000108      0.005302      0.007786
      2.58178      1.33011     11.22046         0.013701      0.013615     -0.022277
      9.24711      5.70455      2.30561         0.036687     -0.057057      0.019101
      6.79848      6.60317      6.76265         0.000086      0.000774      0.020419
      6.97031      0.91466      2.62699         0.004493     -0.032201      0.019551
     -2.07327      9.50509      6.56137        -0.020292     -0.051426     -0.000160
      2.68052      6.77381     10.83724        -0.012234      0.001595      0.034125
      4.72890      5.34928      2.18793         0.031391      0.032462     -0.005069
     11.71304      1.58045     11.13905         0.023894      0.019028      0.002438
     -4.47582     10.40348      1.85167        -0.012372     -0.042745     -0.005191
      9.65036      2.71244      6.50644         0.030892     -0.021915      0.000449
     -1.19675      2.47092     13.17183        -0.006034     -0.016436      0.054733
     -1.34381     10.42176      8.88481         0.007995      0.008149     -0.027169
     -1.79655      5.16752      8.75887        -0.005060      0.007254      0.044267
      3.22505      8.27620      8.91398        -0.041850     -0.010499     -0.042995
      5.27898      1.19007      4.49179         0.038518      0.015334      0.001815
      5.12150      9.28186     13.22748         0.009468     -0.007367      0.030001
     -3.27426     12.06107     13.12034        -0.035007      0.006015     -0.012734
     10.22541      4.18488      4.54950         0.017225     -0.000665      0.041629
      5.45881      6.48645      4.47901         0.016463     -0.009927     -0.007621
     -2.79135      7.99571      8.90109         0.021678      0.005991     -0.023803
      1.94995      5.23224      8.79404        -0.005016     -0.000729     -0.029290
      3.89678      4.00875      4.52913        -0.008936      0.007817      0.058616
     10.90823      0.11892      0.19909         0.024884     -0.001472     -0.029765
      8.60546      8.81300      0.17066        -0.017339      0.020956      0.006273
      8.79294      1.15587      4.55403        -0.008001     -0.009713     -0.013907
      1.51779     10.80002      8.86367         0.014583     -0.010417      0.006719
      1.60099      2.63610      0.14479         0.005476     -0.052431      0.018259
      8.37775      6.68295      4.44805         0.001022      0.017049     -0.010412
 -----------------------------------------------------------------------------------
    total drift:                                0.343562      0.044837     -0.085941


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38195771 eV

  energy  without entropy=    -1006.38195771  energy(sigma->0) =    -1006.38195771
 
 d Force = 0.5799655E-03[-0.817E-03, 0.198E-02]  d Energy = 0.2131386E-03 0.367E-03
 d Force = 0.1061027E+02[ 0.106E+02, 0.106E+02]  d Ewald  = 0.1210470E+02-0.149E+01


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


    POTLOK:  cpu time      2.3308: real time      2.3364


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


 stress matrix after NEB project (eV)
      0.64034     -0.11249     -0.21215
     -0.11243      0.23107      0.06758
     -0.21183      0.06632     -0.36770
  FORCES: max atom, RMS     0.155954    0.050634
  FORCE total and by dimension    0.528635    0.139182
  Stress total and by dimension    0.850158    0.640338


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


    WAVPRE:  cpu time      0.0184: real time      0.0186
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43095.20 KBytes
  max/ min on nodes  :       1483.36        919.09

    ORTHCH:  cpu time      0.1930: real time      0.1935
    POTLOK:  cpu time      2.3709: real time      2.3765
    EDDIAG:  cpu time      0.5307: real time      0.5319
     LOOP+:  cpu time    338.6657: real time    339.5163


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.5798: real time      2.5859
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5872: real time      2.5933

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.1271716E-02  (-0.6113776E-01)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1719253 magnetization      -0.0324092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63907.91022127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43936121
  PAW double counting   =     84746.20474135   -92179.90663927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.75978266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38068605 eV

  energy without entropy =    -1006.38068605  energy(sigma->0) =    -1006.38068605


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




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


    TRIAL :  cpu time      3.0563: real time      3.0636
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0572: real time      3.0650

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.2238253E-02  (-0.2238253E-02)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1719253 magnetization      -0.0324092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63907.91022127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43936121
  PAW double counting   =     84746.20474135   -92179.90663927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.76202092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38292430 eV

  energy without entropy =    -1006.38292430  energy(sigma->0) =    -1006.38292430


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




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


    TRIAL :  cpu time      3.4069: real time      3.4150
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4079: real time      3.4163

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1418558E-03  (-0.1418562E-03)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1719253 magnetization      -0.0324092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63907.91022127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43936121
  PAW double counting   =     84746.20474135   -92179.90663927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.76216277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38306616 eV

  energy without entropy =    -1006.38306616  energy(sigma->0) =    -1006.38306616


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1238: real time      3.1312
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1247: real time      3.1325

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.1025150E-04  (-0.1025037E-04)
 number of electron     771.0000070 magnetization      -1.0000000
 augmentation part      164.1719253 magnetization      -0.0324092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63907.91022127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43936121
  PAW double counting   =     84746.20474135   -92179.90663927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.76217302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38307641 eV

  energy without entropy =    -1006.38307641  energy(sigma->0) =    -1006.38307641


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1939: real time      3.2015
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      3.3420: real time      3.3505

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.2019471E-05  (-0.2020131E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1634079 magnetization      -0.0330299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63907.91022127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43936121
  PAW double counting   =     84746.20474135   -92179.90663927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.76217504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38307843 eV

  energy without entropy =    -1006.38307843  energy(sigma->0) =    -1006.38307843


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.7849: real time      1.7892
    TRIAL :  cpu time      1.7189: real time      1.7232
    CORREC:  cpu time      3.1237: real time      3.1313
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.2228: real time      7.2409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1345219E-03  (-0.3824969E-04)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1651293 magnetization      -0.0330906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63904.15861337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24851521
  PAW double counting   =     84749.40040629   -92182.90681436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.51829226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38294391 eV

  energy without entropy =    -1006.38294391  energy(sigma->0) =    -1006.38294391


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4909: real time      0.4920
    SETDIJ:  cpu time      1.8416: real time      1.8459
    TRIAL :  cpu time      1.7216: real time      1.7260
    CORREC:  cpu time     12.8008: real time     12.8378
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time     16.9944: real time     17.0421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3559978E-04  (-0.1770751E-04)
 number of electron     771.0000055 magnetization      -1.0000000
 augmentation part      164.1737977 magnetization      -0.0338494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63904.50972428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26381104
  PAW double counting   =     84749.61872159   -92183.27378766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.03385479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38297951 eV

  energy without entropy =    -1006.38297951  energy(sigma->0) =    -1006.38297951


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4310
    SETDIJ:  cpu time      1.8414: real time      1.8465
    TRIAL :  cpu time      1.7188: real time      1.7242
    CORREC:  cpu time      3.1945: real time      3.2035
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3231: real time      7.3445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130973E-04  (-0.1024281E-03)
 number of electron     771.0000055 magnetization      -1.0000000
 augmentation part      164.1724555 magnetization      -0.0333320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63907.19729801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43025500
  PAW double counting   =     84745.51422055   -92179.24104277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.44100017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38301082 eV

  energy without entropy =    -1006.38301082  energy(sigma->0) =    -1006.38301082


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




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


    POTLOK:  cpu time      0.4448: real time      0.4460
    SETDIJ:  cpu time      1.8795: real time      1.8846
    TRIAL :  cpu time      1.7110: real time      1.7163
    CORREC:  cpu time      3.1968: real time      3.2058
    CHARGE:  cpu time      0.1374: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3705: real time      7.3920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9354789E-04  (-0.2762637E-04)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1727329 magnetization      -0.0330240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.84713216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41250788
  PAW double counting   =     84745.46786172   -92179.07217240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.89602398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38310436 eV

  energy without entropy =    -1006.38310436  energy(sigma->0) =    -1006.38310436


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4261: real time      0.4274
    SETDIJ:  cpu time      1.8649: real time      1.8701
    TRIAL :  cpu time      1.7939: real time      1.7991
    CORREC:  cpu time      3.2532: real time      3.2627
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4768: real time      7.4985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449819E-04  (-0.1511148E-04)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1719258 magnetization      -0.0328948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.81022106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40677932
  PAW double counting   =     84745.84353205   -92179.49525654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.87980722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38311886 eV

  energy without entropy =    -1006.38311886  energy(sigma->0) =    -1006.38311886


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4396
    SETDIJ:  cpu time      1.8820: real time      1.8872
    TRIAL :  cpu time      1.8335: real time      1.8392
    CORREC:  cpu time      3.2127: real time      3.2218
    CHARGE:  cpu time      0.1375: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.5054: real time      7.5272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2270041E-05  (-0.6177173E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1712545 magnetization      -0.0329883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.58363359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39201956
  PAW double counting   =     84746.20895579   -92179.83466022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.11765726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312113 eV

  energy without entropy =    -1006.38312113  energy(sigma->0) =    -1006.38312113


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4295
    SETDIJ:  cpu time      1.8675: real time      1.8727
    TRIAL :  cpu time      1.7286: real time      1.7337
    CORREC:  cpu time      3.1498: real time      3.1591
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3138: real time      7.3353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2311601E-05  (-0.4991634E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1705396 magnetization      -0.0330905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.48080491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38621559
  PAW double counting   =     84746.29716521   -92179.89341153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.24414238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312344 eV

  energy without entropy =    -1006.38312344  energy(sigma->0) =    -1006.38312344


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4258: real time      0.4268
    SETDIJ:  cpu time      1.8508: real time      1.8559
    TRIAL :  cpu time      1.7207: real time      1.7252
    CORREC:  cpu time      3.2186: real time      3.2265
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.3704: real time      7.3897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1933367E-06  (-0.2800702E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1702359 magnetization      -0.0330523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.38239665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37936589
  PAW double counting   =     84746.52766947   -92180.11484273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.34477381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312325 eV

  energy without entropy =    -1006.38312325  energy(sigma->0) =    -1006.38312325


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.8790: real time      1.8835
    TRIAL :  cpu time      1.7995: real time      1.8041
    CORREC:  cpu time      3.2754: real time      3.2834
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.5617: real time      7.5802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212393E-05  (-0.2925081E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1696216 magnetization      -0.0330116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.34226665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37628166
  PAW double counting   =     84746.64789101   -92180.23799028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.37889479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312446 eV

  energy without entropy =    -1006.38312446  energy(sigma->0) =    -1006.38312446


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5123: real time      0.5135
    SETDIJ:  cpu time      1.8665: real time      1.8709
    TRIAL :  cpu time      1.7898: real time      1.7944
    CORREC:  cpu time      3.2226: real time      3.2305
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5306: real time      7.5491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5768379E-06  (-0.1657773E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1693022 magnetization      -0.0330249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.25375710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37051451
  PAW double counting   =     84746.79900079   -92180.38015059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.47058724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312504 eV

  energy without entropy =    -1006.38312504  energy(sigma->0) =    -1006.38312504


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4261: real time      0.4271
    SETDIJ:  cpu time      1.8669: real time      1.8713
    TRIAL :  cpu time      1.7378: real time      1.7422
    CORREC:  cpu time      3.2140: real time      3.2220
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.3944: real time      7.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9982759E-06  (-0.2113360E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1689449 magnetization      -0.0330282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.20997747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36780437
  PAW double counting   =     84746.85700774   -92180.43245650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.51735876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312604 eV

  energy without entropy =    -1006.38312604  energy(sigma->0) =    -1006.38312604


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      1.8543: real time      1.8587
    TRIAL :  cpu time      1.7300: real time      1.7344
    CORREC:  cpu time      3.2033: real time      3.2111
    CHARGE:  cpu time      0.1834: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      7.4066: real time      7.4248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2126748E-05  (-0.2518499E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1682997 magnetization      -0.0330275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.17064370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36489223
  PAW double counting   =     84746.95235510   -92180.53040284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.55118354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38312817 eV

  energy without entropy =    -1006.38312817  energy(sigma->0) =    -1006.38312817


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4844: real time      0.4855
    SETDIJ:  cpu time      1.8349: real time      1.8392
    TRIAL :  cpu time      1.8020: real time      1.8066
    CORREC:  cpu time      3.2280: real time      3.2359
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4926: real time      7.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928085E-05  (-0.1108396E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1680982 magnetization      -0.0330176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.09304028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36008974
  PAW double counting   =     84747.04096063   -92180.60784890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.63514586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38313009 eV

  energy without entropy =    -1006.38313009  energy(sigma->0) =    -1006.38313009


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4256: real time      0.4266
    SETDIJ:  cpu time      1.8544: real time      1.8588
    TRIAL :  cpu time      1.7631: real time      1.7675
    CORREC:  cpu time      3.2395: real time      3.2475
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4229: real time      7.4413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131528E-05  (-0.6003136E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1665019 magnetization      -0.0330017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.08492848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35945359
  PAW double counting   =     84747.05337514   -92180.61984417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.64304189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38313122 eV

  energy without entropy =    -1006.38313122  energy(sigma->0) =    -1006.38313122


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8476: real time      1.8520
    TRIAL :  cpu time      1.7338: real time      1.7382
    CORREC:  cpu time      3.1243: real time      3.1319
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2743: real time      7.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5507158E-05  (-0.3335865E-05)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1657432 magnetization      -0.0329970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63905.98558952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35369168
  PAW double counting   =     84747.04723091   -92180.58039381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.76993057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38313673 eV

  energy without entropy =    -1006.38313673  energy(sigma->0) =    -1006.38313673


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4287
    SETDIJ:  cpu time      1.8367: real time      1.8410
    TRIAL :  cpu time      1.7390: real time      1.7434
    CORREC:  cpu time      3.2033: real time      3.2111
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.3569: real time      7.3749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3313369E-05  (-0.7097002E-06)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1655372 magnetization      -0.0330052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63905.97322881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35239168
  PAW double counting   =     84747.05485417   -92180.58500852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.78400315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38314005 eV

  energy without entropy =    -1006.38314005  energy(sigma->0) =    -1006.38314005


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8399: real time      1.8442
    TRIAL :  cpu time      1.9029: real time      1.9077
    CORREC:  cpu time      3.3453: real time      3.3535
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.6944: real time      7.7132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7851049E-06  (-0.5423242E-06)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654268 magnetization      -0.0330177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63905.97701210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35262924
  PAW double counting   =     84747.02522267   -92180.55057431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.78526091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38314083 eV

  energy without entropy =    -1006.38314083  energy(sigma->0) =    -1006.38314083


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4968: real time      0.4980
    SETDIJ:  cpu time      1.8476: real time      1.8520
    TRIAL :  cpu time      1.7771: real time      1.7816
    CORREC:  cpu time      3.1857: real time      3.1935
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4481: real time      7.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3880705E-06  (-0.2357189E-06)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654402 magnetization      -0.0330230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63905.98810802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35348970
  PAW double counting   =     84746.97209116   -92180.49033851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.78213012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38314122 eV

  energy without entropy =    -1006.38314122  energy(sigma->0) =    -1006.38314122


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8662: real time      1.8707
    TRIAL :  cpu time      1.7933: real time      1.7979
    CORREC:  cpu time      3.1648: real time      3.1726
    EDDIAG:  cpu time      0.4935: real time      0.4946
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.8833: real time      7.9029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1949957E-08  (-0.8108816E-07)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654756 magnetization      -0.0330223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.66503303
  Ewald energy   TEWEN  =     -5869.39002005
  -Hartree energ DENC   =    -63906.00439211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35455713
  PAW double counting   =     84746.93552333   -92180.45129957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.76938457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38314122 eV

  energy without entropy =    -1006.38314122  energy(sigma->0) =    -1006.38314122


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


  average scaling for gradient   0.4261


 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 -86.5615       2 -52.7985       3 -52.0461       4 -52.4823       5 -53.3437
       6 -52.1395       7 -52.2745       8 -53.2074       9 -53.4781      10-104.5656
      11-105.3401      12-105.1124      13-105.1263      14-104.6910      15-105.0912
      16-104.4515      17-105.2069      18-105.5365      19-105.8033      20-104.5816
      21-106.0512      22-105.0430      23-104.4902      24 -85.6416      25 -85.5406
      26 -85.1200      27 -85.1093      28 -85.3665      29 -85.4001      30 -85.6443
      31 -84.2625      32 -85.0940      33 -84.9123      34 -84.3878      35 -84.8575
      36 -85.4124      37 -85.0887      38-124.8580      39-125.7478      40-124.0675
      41-125.3110      42-124.2457      43-124.2653      44-125.2020      45-125.5466
      46-125.4188      47-125.0480      48-125.5565      49-125.2369      50-125.1934
      51-125.5732      52-125.3182      53-124.5773      54-124.8412      55-125.8621
      56-122.6275      57-125.7748      58-124.6085      59-126.7788      60-123.5875
      61-123.6388      62-126.5725      63-123.8418      64-125.1602      65-122.3585
      66-123.8055      67-124.5689      68-122.4545      69-126.6491      70-125.8292
      71-125.7967      72-125.2109      73-125.7942      74-124.5501      75-123.8635
      76-124.9980      77-126.2325      78-125.0756      79-125.0541      80-125.5201
      81-125.0318      82-125.0750      83-125.3063      84-123.5033      85-125.9911
      86-123.5381      87-125.8179      88-123.8235      89-124.5111      90-125.5796
      91-126.2524      92-124.5804      93-124.7900      94-125.5006      95-125.3146
      96-125.1509      97-125.4533      98-125.3344      99-125.5123     100-124.5601
     101-124.9509     102-124.9960     103-125.1612     104-124.9650     105-125.6158
     106-125.4173     107-125.0718     108-124.7409     109-125.2777
 
 
 
 E-fermi :   1.2265     XC(G=0):  -6.8490     alpha+bet : -6.3320

 Fermi energy:         1.2264723374

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4292      1.00000
      2    -139.2905      1.00000
      3    -139.1518      1.00000
      4    -138.7339      1.00000
      5    -138.4226      1.00000
      6    -138.2111      1.00000
      7    -138.0727      1.00000
      8    -137.9800      1.00000
      9    -113.8640      1.00000
     10    -106.8761      1.00000
     11    -106.6288      1.00000
     12    -106.3609      1.00000
     13    -106.1630      1.00000
     14    -106.0295      1.00000
     15    -105.9502      1.00000
     16    -105.9367      1.00000
     17    -105.9154      1.00000
     18    -105.8663      1.00000
     19    -105.5132      1.00000
     20    -105.4033      1.00000
     21    -105.3891      1.00000
     22    -105.3150      1.00000
     23    -105.2748      1.00000
     24     -93.6671      1.00000
     25     -93.6505      1.00000
     26     -93.6248      1.00000
     27     -93.5375      1.00000
     28     -93.5212      1.00000
     29     -93.4639      1.00000
     30     -93.4076      1.00000
     31     -93.3717      1.00000
     32     -93.3274      1.00000
     33     -92.9851      1.00000
     34     -92.9597      1.00000
     35     -92.9015      1.00000
     36     -92.6818      1.00000
     37     -92.6419      1.00000
     38     -92.5895      1.00000
     39     -92.4836      1.00000
     40     -92.4166      1.00000
     41     -92.3730      1.00000
     42     -92.3417      1.00000
     43     -92.2947      1.00000
     44     -92.2508      1.00000
     45     -92.2257      1.00000
     46     -92.1941      1.00000
     47     -92.1400      1.00000
     48     -69.7984      1.00000
     49     -69.7858      1.00000
     50     -69.6935      1.00000
     51     -66.6186      1.00000
     52     -66.6054      1.00000
     53     -66.5906      1.00000
     54     -66.3737      1.00000
     55     -66.3535      1.00000
     56     -66.3443      1.00000
     57     -66.1202      1.00000
     58     -66.0955      1.00000
     59     -66.0529      1.00000
     60     -65.9231      1.00000
     61     -65.8885      1.00000
     62     -65.8649      1.00000
     63     -65.7881      1.00000
     64     -65.7676      1.00000
     65     -65.7212      1.00000
     66     -65.7132      1.00000
     67     -65.7071      1.00000
     68     -65.6830      1.00000
     69     -65.6812      1.00000
     70     -65.6617      1.00000
     71     -65.6547      1.00000
     72     -65.6427      1.00000
     73     -65.6329      1.00000
     74     -65.6223      1.00000
     75     -65.6022      1.00000
     76     -65.5846      1.00000
     77     -65.5605      1.00000
     78     -65.2831      1.00000
     79     -65.2559      1.00000
     80     -65.1851      1.00000
     81     -65.1840      1.00000
     82     -65.1490      1.00000
     83     -65.1380      1.00000
     84     -65.1357      1.00000
     85     -65.0987      1.00000
     86     -65.0720      1.00000
     87     -65.0649      1.00000
     88     -65.0598      1.00000
     89     -65.0564      1.00000
     90     -65.0056      1.00000
     91     -64.9710      1.00000
     92     -64.9404      1.00000
     93     -25.4726      1.00000
     94     -25.3619      1.00000
     95     -25.2319      1.00000
     96     -24.5622      1.00000
     97     -24.5392      1.00000
     98     -24.5235      1.00000
     99     -24.4711      1.00000
    100     -24.3762      1.00000
    101     -24.2765      1.00000
    102     -24.2529      1.00000
    103     -24.1746      1.00000
    104     -24.0800      1.00000
    105     -23.7264      1.00000
    106     -23.6056      1.00000
    107     -23.2490      1.00000
    108     -22.8933      1.00000
    109     -22.8672      1.00000
    110     -22.7882      1.00000
    111     -22.7364      1.00000
    112     -22.6462      1.00000
    113     -22.6225      1.00000
    114     -22.4701      1.00000
    115     -22.4251      1.00000
    116     -22.3952      1.00000
    117     -22.3683      1.00000
    118     -22.2994      1.00000
    119     -22.2592      1.00000
    120     -22.2372      1.00000
    121     -22.1595      1.00000
    122     -22.1525      1.00000
    123     -22.1376      1.00000
    124     -22.1011      1.00000
    125     -22.0893      1.00000
    126     -22.0397      1.00000
    127     -21.9717      1.00000
    128     -21.9420      1.00000
    129     -21.9289      1.00000
    130     -21.9120      1.00000
    131     -21.8872      1.00000
    132     -21.8659      1.00000
    133     -21.8458      1.00000
    134     -21.7828      1.00000
    135     -21.7535      1.00000
    136     -21.7487      1.00000
    137     -21.6935      1.00000
    138     -21.6751      1.00000
    139     -21.6294      1.00000
    140     -21.6220      1.00000
    141     -21.5394      1.00000
    142     -21.4984      1.00000
    143     -21.4286      1.00000
    144     -21.3172      1.00000
    145     -21.2731      1.00000
    146     -21.2370      1.00000
    147     -21.2291      1.00000
    148     -21.1758      1.00000
    149     -21.1257      1.00000
    150     -21.0763      1.00000
    151     -20.7171      1.00000
    152     -20.6660      1.00000
    153     -20.5430      1.00000
    154     -20.4968      1.00000
    155     -20.4209      1.00000
    156     -20.2134      1.00000
    157     -20.1618      1.00000
    158     -20.1351      1.00000
    159     -20.0724      1.00000
    160     -19.8680      1.00000
    161     -19.8031      1.00000
    162     -18.7081      1.00000
    163     -18.5374      1.00000
    164     -18.4245      1.00000
    165     -13.8620      1.00000
    166     -13.4968      1.00000
    167     -13.3919      1.00000
    168     -12.7361      1.00000
    169     -12.5268      1.00000
    170     -12.3704      1.00000
    171     -12.2412      1.00000
    172     -11.6991      1.00000
    173     -11.5976      1.00000
    174     -11.5485      1.00000
    175     -11.4952      1.00000
    176     -11.2881      1.00000
    177     -11.1309      1.00000
    178     -10.9091      1.00000
    179     -10.7531      1.00000
    180     -10.5720      1.00000
    181     -10.4615      1.00000
    182     -10.4110      1.00000
    183     -10.1555      1.00000
    184     -10.1266      1.00000
    185     -10.0517      1.00000
    186     -10.0030      1.00000
    187      -9.9226      1.00000
    188      -9.8529      1.00000
    189      -9.7991      1.00000
    190      -9.7209      1.00000
    191      -9.6560      1.00000
    192      -9.6050      1.00000
    193      -9.5814      1.00000
    194      -9.4709      1.00000
    195      -9.4062      1.00000
    196      -9.3801      1.00000
    197      -9.3057      1.00000
    198      -9.1924      1.00000
    199      -9.1504      1.00000
    200      -9.1272      1.00000
    201      -9.0585      1.00000
    202      -9.0135      1.00000
    203      -8.9906      1.00000
    204      -8.9331      1.00000
    205      -8.8648      1.00000
    206      -8.7704      1.00000
    207      -8.7298      1.00000
    208      -8.6740      1.00000
    209      -8.6385      1.00000
    210      -8.5983      1.00000
    211      -8.5483      1.00000
    212      -8.5314      1.00000
    213      -8.4781      1.00000
    214      -8.4255      1.00000
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    225      -7.3820      1.00000
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    520       9.9126      0.00000
 Fermi energy:         1.2264723374

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4289      1.00000
      2    -139.2901      1.00000
      3    -139.1518      1.00000
      4    -138.7339      1.00000
      5    -138.4226      1.00000
      6    -138.2108      1.00000
      7    -138.0727      1.00000
      8    -137.9799      1.00000
      9    -113.9138      1.00000
     10    -106.8761      1.00000
     11    -106.6288      1.00000
     12    -106.3609      1.00000
     13    -106.1630      1.00000
     14    -106.0297      1.00000
     15    -105.9502      1.00000
     16    -105.9367      1.00000
     17    -105.9153      1.00000
     18    -105.8663      1.00000
     19    -105.5132      1.00000
     20    -105.4033      1.00000
     21    -105.3891      1.00000
     22    -105.3150      1.00000
     23    -105.2748      1.00000
     24     -93.6669      1.00000
     25     -93.6501      1.00000
     26     -93.6245      1.00000
     27     -93.5374      1.00000
     28     -93.5211      1.00000
     29     -93.4639      1.00000
     30     -93.4077      1.00000
     31     -93.3718      1.00000
     32     -93.3274      1.00000
     33     -92.9851      1.00000
     34     -92.9597      1.00000
     35     -92.9015      1.00000
     36     -92.6818      1.00000
     37     -92.6420      1.00000
     38     -92.5895      1.00000
     39     -92.4834      1.00000
     40     -92.4163      1.00000
     41     -92.3726      1.00000
     42     -92.3416      1.00000
     43     -92.2946      1.00000
     44     -92.2508      1.00000
     45     -92.2257      1.00000
     46     -92.1940      1.00000
     47     -92.1401      1.00000
     48     -69.8843      1.00000
     49     -69.8370      1.00000
     50     -69.7471      1.00000
     51     -66.6186      1.00000
     52     -66.6054      1.00000
     53     -66.5907      1.00000
     54     -66.3737      1.00000
     55     -66.3535      1.00000
     56     -66.3443      1.00000
     57     -66.1202      1.00000
     58     -66.0955      1.00000
     59     -66.0530      1.00000
     60     -65.9231      1.00000
     61     -65.8885      1.00000
     62     -65.8649      1.00000
     63     -65.7882      1.00000
     64     -65.7683      1.00000
     65     -65.7213      1.00000
     66     -65.7131      1.00000
     67     -65.7072      1.00000
     68     -65.6828      1.00000
     69     -65.6812      1.00000
     70     -65.6617      1.00000
     71     -65.6547      1.00000
     72     -65.6426      1.00000
     73     -65.6330      1.00000
     74     -65.6223      1.00000
     75     -65.6022      1.00000
     76     -65.5843      1.00000
     77     -65.5605      1.00000
     78     -65.2831      1.00000
     79     -65.2559      1.00000
     80     -65.1851      1.00000
     81     -65.1840      1.00000
     82     -65.1490      1.00000
     83     -65.1380      1.00000
     84     -65.1357      1.00000
     85     -65.0986      1.00000
     86     -65.0720      1.00000
     87     -65.0649      1.00000
     88     -65.0598      1.00000
     89     -65.0563      1.00000
     90     -65.0057      1.00000
     91     -64.9710      1.00000
     92     -64.9404      1.00000
     93     -25.4737      1.00000
     94     -25.3647      1.00000
     95     -25.2319      1.00000
     96     -24.5650      1.00000
     97     -24.5412      1.00000
     98     -24.5244      1.00000
     99     -24.4776      1.00000
    100     -24.3779      1.00000
    101     -24.2767      1.00000
    102     -24.2556      1.00000
    103     -24.1794      1.00000
    104     -24.0804      1.00000
    105     -23.7266      1.00000
    106     -23.6056      1.00000
    107     -23.2507      1.00000
    108     -22.8979      1.00000
    109     -22.8727      1.00000
    110     -22.7901      1.00000
    111     -22.7445      1.00000
    112     -22.6470      1.00000
    113     -22.6259      1.00000
    114     -22.4779      1.00000
    115     -22.4268      1.00000
    116     -22.3981      1.00000
    117     -22.3702      1.00000
    118     -22.3005      1.00000
    119     -22.2645      1.00000
    120     -22.2404      1.00000
    121     -22.1659      1.00000
    122     -22.1552      1.00000
    123     -22.1430      1.00000
    124     -22.1023      1.00000
    125     -22.0905      1.00000
    126     -22.0400      1.00000
    127     -21.9724      1.00000
    128     -21.9464      1.00000
    129     -21.9379      1.00000
    130     -21.9187      1.00000
    131     -21.8906      1.00000
    132     -21.8684      1.00000
    133     -21.8605      1.00000
    134     -21.7838      1.00000
    135     -21.7544      1.00000
    136     -21.7528      1.00000
    137     -21.6951      1.00000
    138     -21.6917      1.00000
    139     -21.6295      1.00000
    140     -21.6226      1.00000
    141     -21.5398      1.00000
    142     -21.4986      1.00000
    143     -21.4456      1.00000
    144     -21.3355      1.00000
    145     -21.3168      1.00000
    146     -21.2734      1.00000
    147     -21.2335      1.00000
    148     -21.1762      1.00000
    149     -21.1258      1.00000
    150     -21.0764      1.00000
    151     -20.7181      1.00000
    152     -20.6835      1.00000
    153     -20.5540      1.00000
    154     -20.4995      1.00000
    155     -20.4213      1.00000
    156     -20.2140      1.00000
    157     -20.1674      1.00000
    158     -20.1352      1.00000
    159     -20.0945      1.00000
    160     -19.8684      1.00000
    161     -19.8050      1.00000
    162     -18.7116      1.00000
    163     -18.5373      1.00000
    164     -18.4250      1.00000
    165     -13.8632      1.00000
    166     -13.4979      1.00000
    167     -13.3935      1.00000
    168     -12.7398      1.00000
    169     -12.5295      1.00000
    170     -12.3707      1.00000
    171     -12.2430      1.00000
    172     -11.7002      1.00000
    173     -11.5993      1.00000
    174     -11.5509      1.00000
    175     -11.4979      1.00000
    176     -11.2894      1.00000
    177     -11.1316      1.00000
    178     -10.9106      1.00000
    179     -10.7534      1.00000
    180     -10.5741      1.00000
    181     -10.4636      1.00000
    182     -10.4131      1.00000
    183     -10.1567      1.00000
    184     -10.1318      1.00000
    185     -10.0554      1.00000
    186     -10.0051      1.00000
    187      -9.9242      1.00000
    188      -9.8543      1.00000
    189      -9.8010      1.00000
    190      -9.7247      1.00000
    191      -9.6574      1.00000
    192      -9.6091      1.00000
    193      -9.5829      1.00000
    194      -9.4715      1.00000
    195      -9.4086      1.00000
    196      -9.3829      1.00000
    197      -9.3079      1.00000
    198      -9.1951      1.00000
    199      -9.1513      1.00000
    200      -9.1290      1.00000
    201      -9.0602      1.00000
    202      -9.0160      1.00000
    203      -8.9915      1.00000
    204      -8.9352      1.00000
    205      -8.8702      1.00000
    206      -8.7743      1.00000
    207      -8.7342      1.00000
    208      -8.6779      1.00000
    209      -8.6402      1.00000
    210      -8.6002      1.00000
    211      -8.5490      1.00000
    212      -8.5333      1.00000
    213      -8.4787      1.00000
    214      -8.4263      1.00000
    215      -8.3758      1.00000
    216      -8.3295      1.00000
    217      -8.2096      1.00000
    218      -8.1630      1.00000
    219      -7.9195      1.00000
    220      -7.8796      1.00000
    221      -7.7147      1.00000
    222      -7.6788      1.00000
    223      -7.6515      1.00000
    224      -7.5048      1.00000
    225      -7.3828      1.00000
    226      -7.3336      1.00000
    227      -7.2373      1.00000
    228      -7.1797      1.00000
    229      -6.9954      1.00000
    230      -6.9035      1.00000
    231      -6.8576      1.00000
    232      -6.8494      1.00000
    233      -6.8135      1.00000
    234      -6.8028      1.00000
    235      -6.7125      1.00000
    236      -6.6878      1.00000
    237      -6.6203      1.00000
    238      -6.5532      1.00000
    239      -6.5451      1.00000
    240      -6.5218      1.00000
    241      -6.5009      1.00000
    242      -6.4338      1.00000
    243      -6.4159      1.00000
    244      -6.3750      1.00000
    245      -6.3567      1.00000
    246      -6.3369      1.00000
    247      -6.3135      1.00000
    248      -6.2880      1.00000
    249      -6.2745      1.00000
    250      -6.2581      1.00000
    251      -6.2399      1.00000
    252      -6.2174      1.00000
    253      -6.1790      1.00000
    254      -6.1711      1.00000
    255      -6.1216      1.00000
    256      -6.1038      1.00000
    257      -6.0810      1.00000
    258      -6.0284      1.00000
    259      -5.9996      1.00000
    260      -5.9677      1.00000
    261      -5.9343      1.00000
    262      -5.8903      1.00000
    263      -5.8418      1.00000
    264      -5.7708      1.00000
    265      -5.7361      1.00000
    266      -5.7009      1.00000
    267      -5.6493      1.00000
    268      -5.6436      1.00000
    269      -5.6085      1.00000
    270      -5.5553      1.00000
    271      -5.5319      1.00000
    272      -5.4641      1.00000
    273      -5.4223      1.00000
    274      -5.3971      1.00000
    275      -5.3749      1.00000
    276      -5.2643      1.00000
    277      -5.2363      1.00000
    278      -5.2177      1.00000
    279      -5.2005      1.00000
    280      -5.1943      1.00000
    281      -5.1557      1.00000
    282      -5.1365      1.00000
    283      -5.1296      1.00000
    284      -5.1096      1.00000
    285      -5.0490      1.00000
    286      -5.0133      1.00000
    287      -4.9898      1.00000
    288      -4.9807      1.00000
    289      -4.9422      1.00000
    290      -4.9231      1.00000
    291      -4.8911      1.00000
    292      -4.8660      1.00000
    293      -4.8524      1.00000
    294      -4.7990      1.00000
    295      -4.7881      1.00000
    296      -4.7679      1.00000
    297      -4.7294      1.00000
    298      -4.7182      1.00000
    299      -4.6611      1.00000
    300      -4.6499      1.00000
    301      -4.6144      1.00000
    302      -4.5885      1.00000
    303      -4.5671      1.00000
    304      -4.5463      1.00000
    305      -4.4973      1.00000
    306      -4.4908      1.00000
    307      -4.4630      1.00000
    308      -4.4538      1.00000
    309      -4.4219      1.00000
    310      -4.3882      1.00000
    311      -4.3720      1.00000
    312      -4.3640      1.00000
    313      -4.3457      1.00000
    314      -4.3246      1.00000
    315      -4.2961      1.00000
    316      -4.2813      1.00000
    317      -4.2178      1.00000
    318      -4.1994      1.00000
    319      -4.1379      1.00000
    320      -4.1128      1.00000
    321      -4.1077      1.00000
    322      -4.0794      1.00000
    323      -4.0586      1.00000
    324      -4.0425      1.00000
    325      -4.0177      1.00000
    326      -4.0076      1.00000
    327      -3.9919      1.00000
    328      -3.9542      1.00000
    329      -3.9143      1.00000
    330      -3.9039      1.00000
    331      -3.9006      1.00000
    332      -3.8836      1.00000
    333      -3.8682      1.00000
    334      -3.8530      1.00000
    335      -3.8229      1.00000
    336      -3.7951      1.00000
    337      -3.7902      1.00000
    338      -3.7550      1.00000
    339      -3.7339      1.00000
    340      -3.7223      1.00000
    341      -3.6780      1.00000
    342      -3.6598      1.00000
    343      -3.6374      1.00000
    344      -3.6050      1.00000
    345      -3.5940      1.00000
    346      -3.5213      1.00000
    347      -3.5068      1.00000
    348      -3.4698      1.00000
    349      -3.4517      1.00000
    350      -3.4112      1.00000
    351      -3.3958      1.00000
    352      -3.3717      1.00000
    353      -3.3444      1.00000
    354      -3.3125      1.00000
    355      -3.2972      1.00000
    356      -3.2297      1.00000
    357      -3.1968      1.00000
    358      -3.1759      1.00000
    359      -3.1326      1.00000
    360      -3.1136      1.00000
    361      -3.0674      1.00000
    362      -3.0441      1.00000
    363      -3.0069      1.00000
    364      -2.9583      1.00000
    365      -2.9476      1.00000
    366      -2.9413      1.00000
    367      -2.8970      1.00000
    368      -2.8385      1.00000
    369      -2.8219      1.00000
    370      -2.7644      1.00000
    371      -2.7171      1.00000
    372      -2.6587      1.00000
    373      -2.5469      1.00000
    374      -2.4440      1.00000
    375      -2.3918      1.00000
    376      -2.2445      1.00000
    377      -2.1773      1.00000
    378      -2.1115      1.00000
    379      -2.0142      1.00000
    380      -1.9099      1.00000
    381      -0.5911      1.00000
    382      -0.5284      1.00000
    383      -0.4725      1.00000
    384      -0.3816      1.00000
    385      -0.3361      1.00000
    386       0.9919      1.00000
    387       3.7111      0.00000
    388       4.3105      0.00000
    389       4.5062      0.00000
    390       4.6426      0.00000
    391       4.8985      0.00000
    392       5.0270      0.00000
    393       5.0517      0.00000
    394       5.1115      0.00000
    395       5.3778      0.00000
    396       5.4626      0.00000
    397       5.5165      0.00000
    398       5.7486      0.00000
    399       5.8210      0.00000
    400       5.8810      0.00000
    401       5.9409      0.00000
    402       5.9939      0.00000
    403       6.0098      0.00000
    404       6.0210      0.00000
    405       6.0396      0.00000
    406       6.0937      0.00000
    407       6.2042      0.00000
    408       6.2302      0.00000
    409       6.3303      0.00000
    410       6.4083      0.00000
    411       6.5119      0.00000
    412       6.6140      0.00000
    413       6.6587      0.00000
    414       6.7177      0.00000
    415       6.7535      0.00000
    416       6.8004      0.00000
    417       6.8312      0.00000
    418       6.8394      0.00000
    419       6.8887      0.00000
    420       6.8972      0.00000
    421       6.9476      0.00000
    422       6.9878      0.00000
    423       7.0139      0.00000
    424       7.0339      0.00000
    425       7.0782      0.00000
    426       7.1136      0.00000
    427       7.1156      0.00000
    428       7.1573      0.00000
    429       7.1884      0.00000
    430       7.1962      0.00000
    431       7.2533      0.00000
    432       7.2799      0.00000
    433       7.2849      0.00000
    434       7.3483      0.00000
    435       7.3516      0.00000
    436       7.3731      0.00000
    437       7.3889      0.00000
    438       7.4256      0.00000
    439       7.4417      0.00000
    440       7.4766      0.00000
    441       7.5074      0.00000
    442       7.5536      0.00000
    443       7.5653      0.00000
    444       7.6206      0.00000
    445       7.6363      0.00000
    446       7.6659      0.00000
    447       7.6891      0.00000
    448       7.7211      0.00000
    449       7.7370      0.00000
    450       7.7625      0.00000
    451       7.7924      0.00000
    452       7.8267      0.00000
    453       7.8420      0.00000
    454       7.8956      0.00000
    455       7.9082      0.00000
    456       7.9388      0.00000
    457       7.9517      0.00000
    458       7.9714      0.00000
    459       8.0091      0.00000
    460       8.0179      0.00000
    461       8.0709      0.00000
    462       8.0958      0.00000
    463       8.1149      0.00000
    464       8.1367      0.00000
    465       8.1776      0.00000
    466       8.2037      0.00000
    467       8.2129      0.00000
    468       8.2278      0.00000
    469       8.2700      0.00000
    470       8.3208      0.00000
    471       8.3305      0.00000
    472       8.3794      0.00000
    473       8.3954      0.00000
    474       8.4059      0.00000
    475       8.4560      0.00000
    476       8.4766      0.00000
    477       8.5128      0.00000
    478       8.5174      0.00000
    479       8.5612      0.00000
    480       8.5666      0.00000
    481       8.6424      0.00000
    482       8.6900      0.00000
    483       8.7166      0.00000
    484       8.7431      0.00000
    485       8.7550      0.00000
    486       8.7934      0.00000
    487       8.7955      0.00000
    488       8.8363      0.00000
    489       8.9206      0.00000
    490       8.9362      0.00000
    491       8.9685      0.00000
    492       8.9915      0.00000
    493       9.0331      0.00000
    494       9.0598      0.00000
    495       9.1085      0.00000
    496       9.1382      0.00000
    497       9.1617      0.00000
    498       9.1832      0.00000
    499       9.2000      0.00000
    500       9.2254      0.00000
    501       9.2794      0.00000
    502       9.2991      0.00000
    503       9.3440      0.00000
    504       9.3583      0.00000
    505       9.3819      0.00000
    506       9.4166      0.00000
    507       9.4471      0.00000
    508       9.4658      0.00000
    509       9.4823      0.00000
    510       9.5379      0.00000
    511       9.5864      0.00000
    512       9.6134      0.00000
    513       9.6424      0.00000
    514       9.6805      0.00000
    515       9.7163      0.00000
    516       9.7971      0.00000
    517       9.8190      0.00000
    518       9.8339      0.00000
    519       9.8675      0.00000
    520       9.9072      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
-79.913  16.023 -16.307  -0.013   0.020   0.015  -0.012   0.017
 16.023   3.750  -6.498   0.002  -0.006  -0.003   0.003  -0.004
-16.307  -6.498  15.855  -0.020  -0.021   0.031  -0.011  -0.012
 -0.013   0.002  -0.020 -73.194   0.009  -0.006 -63.824   0.012
  0.020  -0.006  -0.021   0.009 -73.125   0.005   0.012 -63.763
  0.015  -0.003   0.031  -0.006   0.005 -73.174  -0.012  -0.002
 -0.012   0.003  -0.011 -63.824   0.012  -0.012 -55.703   0.014
  0.017  -0.004  -0.012   0.012 -63.763  -0.002   0.014 -55.649
  0.014  -0.003   0.017  -0.012  -0.002 -63.799  -0.015  -0.007
 -0.016  -0.001   0.028   8.608  -0.038   0.056   5.047  -0.043
  0.012   0.001   0.030  -0.038   8.616   0.064  -0.043   5.051
  0.021   0.003  -0.044   0.056   0.064   8.544   0.063   0.071
 -0.011  -0.030   0.035  -0.002   0.008  -0.018  -0.004   0.007
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.029  -0.003
  0.035  -0.010   0.008   0.001   0.045  -0.001   0.000   0.042
  0.001  -0.034   0.038   0.008  -0.001   0.021   0.007  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.002  -0.012  -0.005
 -0.040   0.015   0.072  -0.002  -0.005   0.008  -0.003  -0.004
  0.023  -0.010  -0.046  -0.024   0.007  -0.005  -0.020   0.006
 -0.042   0.007   0.026  -0.001  -0.029   0.001  -0.002  -0.025
 -0.052   0.017   0.076  -0.005  -0.005  -0.018  -0.004  -0.005
  0.018  -0.008  -0.040  -0.001   0.003  -0.004  -0.001   0.002
  0.085   0.041  -0.017   0.028   0.005  -0.016   0.028   0.004
 -0.056  -0.028   0.012  -0.007  -0.021   0.005  -0.008  -0.020
  0.042   0.007  -0.000   0.009  -0.008  -0.014   0.008  -0.011
  0.098   0.044  -0.019   0.005   0.030  -0.011   0.004   0.030
 -0.047  -0.024   0.011   0.020  -0.002   0.027   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.024   0.023  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.018  -0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.013  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.006   0.007  -0.032  -0.020   0.048  -0.035  -0.019
 -0.007   0.002  -0.005   0.033   0.043  -0.050   0.039   0.048
 -0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.008  -0.002  -0.006   0.024  -0.002  -0.032   0.026   0.002
  0.002   0.002   0.002   0.002   0.021  -0.016  -0.000   0.028
  0.005  -0.000   0.003   0.001  -0.025   0.029   0.005  -0.028
 -0.003  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.951  16.046 -16.296  -0.005   0.030   0.001  -0.004   0.027
 16.046   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.296  -6.572  15.433   0.001   0.011  -0.004   0.001   0.001
 -0.005  -0.003   0.001 -73.257   0.035  -0.030 -63.870   0.030
  0.030  -0.010   0.011   0.035 -73.165  -0.008   0.030 -63.791
  0.001   0.005  -0.004  -0.030  -0.008 -73.190  -0.026  -0.008
 -0.004  -0.003   0.001 -63.870   0.030  -0.026 -55.741   0.025
  0.027  -0.011   0.001   0.030 -63.791  -0.008   0.025 -55.673
  0.001   0.006  -0.001  -0.026  -0.008 -63.812  -0.023  -0.007
  0.010   0.008  -0.013   8.591   0.016  -0.009   5.022   0.011
  0.047   0.012  -0.053   0.016   8.622   0.003   0.011   5.047
 -0.022  -0.013   0.029  -0.009   0.003   8.615  -0.003   0.008
 -0.035   0.002  -0.027  -0.005  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.034   0.001  -0.000   0.029  -0.000
  0.036  -0.004  -0.004   0.001   0.039   0.002   0.001   0.035
 -0.012  -0.002  -0.022  -0.000  -0.006   0.034   0.001  -0.004
  0.038  -0.004   0.018  -0.003  -0.000  -0.004  -0.005  -0.001
  0.013  -0.008   0.051   0.010   0.008  -0.014   0.009   0.005
 -0.025   0.008  -0.033  -0.033  -0.005   0.008  -0.031  -0.005
 -0.035   0.002   0.017   0.001  -0.028  -0.006   0.001  -0.029
 -0.009  -0.005   0.052   0.008   0.011  -0.042   0.005   0.010
 -0.023   0.006  -0.031  -0.007  -0.005   0.011  -0.004  -0.003
  0.002   0.022  -0.013  -0.015  -0.013   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.013   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.022   0.023  -0.013  -0.013  -0.017   0.047  -0.013  -0.017
  0.011  -0.014   0.011   0.014   0.007  -0.021   0.014   0.008
 -0.010  -0.002   0.026   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.018  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.006  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.001   0.000   0.000  -0.018  -0.019  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.030   0.003   0.005  -0.025
  0.002   0.001  -0.002  -0.010   0.010  -0.008  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.198  -0.001  -0.006  -0.190   0.050   0.006   0.203  -0.053  -0.001  -0.007   0.003   0.157  -0.106   0.017   0.165
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.006   0.001   2.271   0.181  -0.266  -0.308  -0.194   0.284   0.010   0.005  -0.007  -0.000  -0.033   0.012   0.046
  0.001  -0.190   0.002   0.181   2.299  -0.295  -0.194  -0.334   0.316   0.005   0.011  -0.008   0.038  -0.011   0.033   0.012
  0.001   0.050  -0.002  -0.266  -0.295   2.604   0.284   0.316  -0.664  -0.007  -0.008   0.018  -0.123   0.040  -0.036  -0.101
  0.001   0.006  -0.001  -0.308  -0.194   0.284   0.352   0.207  -0.303  -0.009  -0.005   0.008   0.001   0.036  -0.012  -0.050
 -0.001   0.203  -0.002  -0.194  -0.334   0.316   0.207   0.377  -0.337  -0.006  -0.010   0.009  -0.042   0.012  -0.036  -0.013
 -0.001  -0.053   0.002   0.284   0.316  -0.664  -0.303  -0.337   0.733   0.008   0.009  -0.019   0.134  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.010   0.005  -0.007  -0.009  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.007   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.157  -0.000  -0.000   0.038  -0.123   0.001  -0.042   0.134  -0.000   0.001  -0.004   1.973   0.019  -0.001  -0.026
 -0.000  -0.106   0.000  -0.033  -0.011   0.040   0.036   0.012  -0.044  -0.000  -0.000   0.002   0.019   1.989   0.002   0.022
  0.000   0.017  -0.000   0.012   0.033  -0.036  -0.012  -0.036   0.039   0.000   0.002  -0.001  -0.001   0.002   1.997  -0.007
  0.001   0.165  -0.000   0.046   0.012  -0.101  -0.050  -0.013   0.110   0.002  -0.000  -0.003  -0.026   0.022  -0.007   1.972
 -0.000  -0.097   0.000  -0.103  -0.021   0.037   0.113   0.023  -0.040  -0.004  -0.001   0.001   0.015  -0.017  -0.001   0.022
  0.000  -0.013  -0.000  -0.022  -0.017   0.036   0.025   0.019  -0.039  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.015  -0.017  -0.016  -0.016   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.015   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.014  -0.000  -0.016  -0.021   0.035   0.018   0.024  -0.038  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.008   0.010  -0.019  -0.008  -0.011   0.021   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.010   0.019   0.010   0.009  -0.016  -0.000  -0.000   0.000   0.005  -0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.014  -0.018  -0.010  -0.012   0.017   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.011  -0.015  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.001   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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.740   0.001   0.182   0.344  -0.328  -0.199  -0.375   0.358   0.006   0.011  -0.010   0.133  -0.104   0.026   0.137
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.182  -0.000  -0.055  -0.072   0.077   0.060   0.082  -0.087  -0.002  -0.002   0.002  -0.060   0.064  -0.019  -0.025
  0.000   0.344  -0.001  -0.072  -0.148   0.132   0.082   0.162  -0.147  -0.002  -0.004   0.004  -0.036   0.049   0.040  -0.071
 -0.001  -0.328   0.001   0.077   0.132  -0.156  -0.087  -0.147   0.175   0.002   0.004  -0.004   0.073  -0.032   0.037   0.093
 -0.000  -0.199   0.001   0.060   0.082  -0.087  -0.065  -0.092   0.100   0.002   0.003  -0.003   0.065  -0.069   0.021   0.027
 -0.000  -0.375   0.001   0.082   0.162  -0.147  -0.092  -0.177   0.165   0.003   0.005  -0.005   0.039  -0.053  -0.043   0.077
  0.001   0.358  -0.001  -0.087  -0.147   0.175   0.100   0.165  -0.196  -0.003  -0.005   0.006  -0.080   0.035  -0.040  -0.101
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.133  -0.001  -0.060  -0.036   0.073   0.065   0.039  -0.080  -0.002  -0.001   0.003  -0.016   0.016  -0.002  -0.021
 -0.000  -0.104   0.001   0.064   0.049  -0.032  -0.069  -0.053   0.035   0.002   0.002  -0.001   0.016  -0.008   0.003   0.017
  0.000   0.026  -0.000  -0.019   0.040   0.037   0.021  -0.043  -0.040  -0.001   0.002   0.001  -0.002   0.003   0.006  -0.002
  0.000   0.137  -0.001  -0.025  -0.071   0.093   0.027   0.077  -0.101  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.024  -0.070  -0.002  -0.026   0.076  -0.000   0.001  -0.003   0.012  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.005   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.008   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.004
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2460: real time      0.2466
    STRESS:  cpu time      2.5720: real time      2.5781
    FORCOR:  cpu time      0.4258: real time      0.4268
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.66503  1030.66503  1030.66503
  Ewald    1629.80416  1810.86930 -9310.41317  -261.10682  -787.82047 -1761.48825
  Hartree 24392.95567 24546.54660 14966.51006  -232.50738  -756.30404 -1626.22940
  E(xc)   -4579.20288 -4579.80384 -4579.55287     0.45535     0.01360     0.24553
  Local  -41452.40538-41778.49604-21075.43008   480.35186  1546.66514  3383.77347
  n-local   431.23602   437.25947   423.24619    -3.40602    -0.76519    -3.08268
  augment  3756.78995  3755.21252  3756.21281     2.58336    -0.47855     1.27751
  Kinetic 14790.75859 14777.94287 14788.20867    13.57233    -1.22701     5.32060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.60116     0.19592    -0.55335    -0.05732     0.08348    -0.18322
  in kB       0.43368     0.14133    -0.39919    -0.04135     0.06022    -0.13217
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.93
      direct lattice vectors                 reciprocal lattice vectors
    13.865507767  0.037252578  0.071454336     0.072013383  0.041341442 -0.000590467
    -6.901986866 12.022682535 -0.000662903    -0.000221598  0.083048881 -0.000296901
     0.081648862  0.047775997 13.302927325    -0.000386818 -0.000217920  0.075174582

  length of vectors
    13.865741924 13.862983751 13.303263678     0.083038489  0.083049708  0.075175893


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.219E+03 -.212E+03 0.287E+03   -.223E+03 0.214E+03 -.279E+03   0.396E+01 -.196E+01 -.876E+01
   0.190E+02 -.175E+03 -.321E+03   -.843E+01 0.176E+03 0.321E+03   -.106E+02 -.944E+00 0.528E+00
   -.447E+02 -.334E+03 -.356E+03   0.492E+02 0.343E+03 0.358E+03   -.448E+01 -.819E+01 -.186E+01
   -.244E+03 0.272E+02 -.309E+03   0.239E+03 -.354E+02 0.311E+03   0.584E+01 0.826E+01 -.255E+01
   -.367E+03 0.111E+03 -.429E+03   0.356E+03 -.111E+03 0.428E+03   0.113E+02 0.422E+00 0.138E+01
   0.269E+03 -.162E+02 0.232E+03   -.278E+03 0.164E+02 -.235E+03   0.933E+01 -.239E+00 0.273E+01
   0.362E+03 -.283E+03 0.350E+03   -.371E+03 0.283E+03 -.351E+03   0.877E+01 -.409E+00 0.119E+01
   0.189E+03 0.246E+03 0.262E+03   -.183E+03 -.237E+03 -.259E+03   -.598E+01 -.972E+01 -.320E+01
   -.124E+03 0.560E+03 0.362E+03   0.126E+03 -.554E+03 -.360E+03   -.281E+01 -.539E+01 -.203E+01
   -.187E+03 -.196E+03 -.154E+03   0.181E+03 0.204E+03 0.155E+03   0.564E+01 -.799E+01 -.102E+01
   0.255E+03 0.734E+02 -.236E+03   -.251E+03 -.736E+02 0.239E+03   -.388E+01 0.194E+00 -.265E+01
   -.887E+02 -.286E+03 0.184E+03   0.934E+02 0.282E+03 -.187E+03   -.473E+01 0.403E+01 0.343E+01
   0.355E+03 0.227E+02 -.309E+03   -.354E+03 -.284E+02 0.313E+03   -.115E+01 0.568E+01 -.329E+01
   0.651E+02 -.172E+03 0.201E+03   -.768E+02 0.173E+03 -.205E+03   0.116E+02 -.793E+00 0.402E+01
   -.458E+03 -.278E+03 0.314E+03   0.470E+03 0.276E+03 -.320E+03   -.118E+02 0.187E+01 0.626E+01
   0.147E+03 -.122E+03 0.236E+03   -.157E+03 0.126E+03 -.240E+03   0.104E+02 -.427E+01 0.460E+01
   0.407E+03 -.420E+02 0.333E+03   -.408E+03 0.475E+02 -.336E+03   0.148E+01 -.560E+01 0.220E+01
   0.193E+03 -.805E+02 -.976E+02   -.197E+03 0.752E+02 0.101E+03   0.368E+01 0.537E+01 -.370E+01
   -.988E+02 0.223E+03 -.138E+03   0.975E+02 -.219E+03 0.138E+03   0.135E+01 -.339E+01 -.548E-01
   -.227E+00 -.190E+03 -.250E+03   0.241E+01 0.200E+03 0.257E+03   -.219E+01 -.988E+01 -.611E+01
   0.109E+03 0.175E+03 0.188E+03   -.108E+03 -.176E+03 -.188E+03   -.117E+01 0.515E+00 -.446E-01
   -.220E+03 0.249E+02 0.132E+03   0.219E+03 -.205E+02 -.133E+03   0.106E+01 -.446E+01 0.641E+00
   -.248E+02 -.296E+03 -.327E+03   0.254E+02 0.306E+03 0.332E+03   -.625E+00 -.107E+02 -.572E+01
   -.107E+02 0.123E+03 0.865E+02   0.974E+01 -.117E+03 -.829E+02   0.101E+01 -.653E+01 -.376E+01
   -.101E+03 -.726E+01 -.725E+02   0.990E+02 0.107E+02 0.695E+02   0.178E+01 -.357E+01 0.315E+01
   -.154E+02 -.721E+02 0.739E+02   0.139E+02 0.736E+02 -.727E+02   0.152E+01 -.160E+01 -.132E+01
   0.621E+02 0.224E+03 0.109E+03   -.659E+02 -.223E+03 -.108E+03   0.397E+01 -.951E+00 -.143E+01
   -.343E+02 0.872E+02 0.956E+02   0.361E+02 -.820E+02 -.932E+02   -.179E+01 -.545E+01 -.259E+01
   -.102E+03 0.394E+02 -.111E+03   0.969E+02 -.369E+02 0.108E+03   0.535E+01 -.262E+01 0.323E+01
   -.169E+03 0.476E+02 -.142E+03   0.163E+03 -.435E+02 0.138E+03   0.549E+01 -.419E+01 0.345E+01
   0.893E+02 -.289E+01 0.983E+02   -.890E+02 0.258E+01 -.979E+02   -.294E+00 0.344E+00 -.384E+00
   -.152E+03 -.882E+01 0.465E+02   0.151E+03 0.568E+01 -.441E+02   0.144E+00 0.330E+01 -.245E+01
   0.111E+03 0.977E+02 -.100E+03   -.111E+03 -.998E+02 0.982E+02   0.313E+00 0.220E+01 0.241E+01
   0.577E+02 -.675E+02 -.881E+02   -.579E+02 0.685E+02 0.880E+02   0.288E+00 -.103E+01 0.162E+00
   0.129E+02 0.995E+02 -.595E+02   -.902E+01 -.988E+02 0.580E+02   -.408E+01 -.657E+00 0.155E+01
   -.174E+03 -.165E+03 0.119E+03   0.174E+03 0.160E+03 -.116E+03   0.245E+00 0.514E+01 -.332E+01
   0.139E+03 0.111E+03 -.101E+03   -.137E+03 -.113E+03 0.988E+02   -.267E+01 0.193E+01 0.192E+01
   -.153E+03 0.135E+03 -.297E+03   0.170E+03 -.117E+03 0.323E+03   -.163E+02 -.175E+02 -.265E+02
   0.999E+01 0.205E+03 -.375E+03   -.184E+01 -.200E+03 0.406E+03   -.820E+01 -.470E+01 -.311E+02
   0.111E+03 -.199E+03 -.288E+03   -.121E+03 0.214E+03 0.297E+03   0.102E+02 -.150E+02 -.938E+01
   -.143E+03 0.274E+01 0.308E+03   0.141E+03 0.246E+02 -.333E+03   0.219E+01 -.274E+02 0.246E+02
   0.206E+03 -.214E+03 0.350E+03   -.215E+03 0.233E+03 -.366E+03   0.915E+01 -.185E+02 0.160E+02
   0.985E+02 -.194E+03 -.420E+03   -.112E+03 0.209E+03 0.433E+03   0.131E+02 -.155E+02 -.131E+02
   -.170E+03 -.116E+02 0.297E+03   0.167E+03 0.380E+02 -.320E+03   0.334E+01 -.265E+02 0.235E+02
   -.864E+02 -.202E+03 -.195E+03   0.632E+02 0.218E+03 0.209E+03   0.233E+02 -.158E+02 -.141E+02
   0.144E+03 -.137E+03 0.183E+03   -.169E+03 0.128E+03 -.191E+03   0.251E+02 0.923E+01 0.837E+01
   -.137E+03 -.374E+02 0.513E+03   0.135E+03 0.519E+02 -.530E+03   0.206E+01 -.146E+02 0.176E+02
   0.163E+02 0.159E+03 -.369E+03   -.797E+01 -.149E+03 0.398E+03   -.841E+01 -.107E+02 -.289E+02
   0.279E+02 0.113E+03 0.409E+03   -.297E+02 -.922E+02 -.436E+03   0.179E+01 -.207E+02 0.268E+02
   0.451E+02 0.125E+03 -.315E+03   -.652E+02 -.109E+03 0.340E+03   0.202E+02 -.157E+02 -.253E+02
   -.152E+03 0.122E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.118E+01 0.294E+02
   0.435E+00 0.777E+02 -.372E+03   -.199E+02 -.603E+02 0.398E+03   0.195E+02 -.174E+02 -.261E+02
   0.744E+02 0.165E+03 0.324E+03   -.547E+02 -.171E+03 -.351E+03   -.198E+02 0.542E+01 0.270E+02
   0.195E+03 0.455E+02 -.272E+03   -.195E+03 -.677E+02 0.292E+03   -.565E-01 0.223E+02 -.199E+02
   -.158E+03 -.802E+02 0.404E+03   0.144E+03 0.792E+02 -.434E+03   0.145E+02 0.983E+00 0.299E+02
   -.260E+03 -.405E+03 0.111E+03   0.269E+03 0.425E+03 -.118E+03   -.956E+01 -.197E+02 0.625E+01
   0.629E+02 -.392E+03 0.472E+02   -.492E+02 0.410E+03 -.699E+02   -.137E+02 -.187E+02 0.228E+02
   0.341E+03 0.275E+02 -.923E+02   -.368E+03 -.742E+01 0.949E+02   0.270E+02 -.200E+02 -.264E+01
   -.219E+03 0.284E+03 0.400E+01   0.239E+03 -.316E+03 -.891E+01   -.209E+02 0.323E+02 0.491E+01
   -.122E+03 -.493E+03 0.652E+01   0.125E+03 0.519E+03 -.899E+01   -.325E+01 -.252E+02 0.253E+01
   0.489E+03 -.135E+03 -.106E+03   -.513E+03 0.148E+03 0.112E+03   0.236E+02 -.128E+02 -.643E+01
   -.195E+03 0.243E+03 0.123E+02   0.216E+03 -.274E+03 -.168E+02   -.205E+02 0.312E+02 0.453E+01
   0.475E+03 -.180E+03 0.211E+02   -.499E+03 0.190E+03 -.187E+02   0.242E+02 -.102E+02 -.242E+01
   -.155E+03 0.388E+03 -.224E+02   0.154E+03 -.424E+03 0.168E+02   0.971E+00 0.357E+02 0.563E+01
   0.212E+03 -.401E+03 -.153E+02   -.222E+03 0.419E+03 0.155E+02   0.104E+02 -.188E+02 -.198E+00
   -.442E+03 0.625E+02 -.154E+03   0.466E+03 -.687E+02 0.165E+03   -.242E+02 0.625E+01 -.104E+02
   0.299E+03 -.243E+03 0.376E+02   -.296E+03 0.275E+03 -.278E+02   -.343E+01 -.317E+02 -.993E+01
   0.200E+03 -.380E+03 -.233E+02   -.211E+03 0.399E+03 0.244E+02   0.117E+02 -.191E+02 -.119E+01
   -.338E+03 -.126E+03 -.622E+02   0.371E+03 0.133E+03 0.796E+02   -.331E+02 -.712E+01 -.175E+02
   -.431E+03 0.105E+03 -.214E+03   0.462E+03 -.918E+02 0.222E+03   -.303E+02 -.129E+02 -.737E+01
   0.191E+03 0.398E+03 0.176E+03   -.219E+03 -.417E+03 -.185E+03   0.285E+02 0.192E+02 0.886E+01
   0.208E+03 0.293E+03 0.112E+03   -.240E+03 -.304E+03 -.116E+03   0.324E+02 0.114E+02 0.448E+01
   0.388E+02 0.429E+03 0.187E+03   -.628E+02 -.450E+03 -.194E+03   0.241E+02 0.208E+02 0.617E+01
   -.595E+02 -.943E+02 -.352E+03   0.384E+02 0.985E+02 0.378E+03   0.213E+02 -.417E+01 -.268E+02
   -.103E+03 -.115E+03 -.493E+03   0.114E+03 0.119E+03 0.520E+03   -.112E+02 -.411E+01 -.265E+02
   0.197E+03 0.597E+02 -.351E+03   -.196E+03 -.828E+02 0.379E+03   -.111E+01 0.231E+02 -.277E+02
   0.166E+03 0.277E+03 0.263E+03   -.153E+03 -.296E+03 -.280E+03   -.135E+02 0.196E+02 0.165E+02
   -.164E+03 -.130E+03 0.301E+03   0.184E+03 0.118E+03 -.327E+03   -.198E+02 0.125E+02 0.264E+02
   0.243E+03 0.797E+02 -.370E+03   -.242E+03 -.103E+03 0.397E+03   -.103E+01 0.237E+02 -.277E+02
   0.587E+02 0.143E+03 0.284E+03   -.374E+02 -.154E+03 -.303E+03   -.214E+02 0.108E+02 0.190E+02
   0.109E+03 0.205E+02 -.310E+03   -.107E+03 -.425E+02 0.336E+03   -.242E+01 0.220E+02 -.261E+02
   -.119E+03 -.615E+01 0.299E+03   0.113E+03 0.295E+02 -.322E+03   0.548E+01 -.233E+02 0.228E+02
   -.242E+03 -.237E+03 0.410E+03   0.262E+03 0.223E+03 -.438E+03   -.198E+02 0.136E+02 0.282E+02
   -.115E+03 -.108E+03 -.533E+03   0.124E+03 0.105E+03 0.558E+03   -.955E+01 0.287E+01 -.243E+02
   0.169E+03 0.434E+03 0.352E+03   -.159E+03 -.453E+03 -.373E+03   -.103E+02 0.187E+02 0.203E+02
   0.127E+03 0.706E+02 0.490E+03   -.131E+03 -.796E+02 -.516E+03   0.367E+01 0.904E+01 0.260E+02
   -.243E+03 -.428E+02 -.346E+03   0.249E+03 0.235E+02 0.370E+03   -.586E+01 0.194E+02 -.240E+02
   0.252E+03 -.272E+02 0.562E+03   -.258E+03 0.201E+02 -.587E+03   0.562E+01 0.713E+01 0.256E+02
   0.478E+02 -.892E+02 0.365E+03   -.625E+02 0.749E+02 -.392E+03   0.148E+02 0.144E+02 0.277E+02
   -.924E+02 0.125E+03 -.246E+03   0.112E+03 -.109E+03 0.262E+03   -.193E+02 -.153E+02 -.162E+02
   -.356E+03 0.231E+01 -.387E+03   0.366E+03 -.210E+02 0.411E+03   -.946E+01 0.187E+02 -.239E+02
   0.136E+02 -.389E+02 0.800E+02   -.871E+01 0.299E+02 -.568E+02   -.493E+01 0.900E+01 -.232E+02
   0.281E+02 -.955E+01 -.586E+01   -.224E+02 0.520E+00 0.275E+01   -.569E+01 0.908E+01 0.310E+01
   0.191E+03 0.235E+03 0.254E+02   -.205E+03 -.244E+03 0.477E+00   0.147E+02 0.979E+01 -.259E+02
   -.235E+03 -.706E+02 -.859E+02   0.243E+03 0.749E+02 0.589E+02   -.820E+01 -.425E+01 0.270E+02
   0.245E+03 0.286E+03 0.396E+02   -.253E+03 -.290E+03 -.137E+02   0.843E+01 0.432E+01 -.259E+02
   0.142E+03 0.167E+03 0.824E+02   -.154E+03 -.176E+03 -.583E+02   0.118E+02 0.869E+01 -.241E+02
   -.247E+03 -.276E+02 0.706E+02   0.268E+03 0.305E+02 -.507E+02   -.213E+02 -.300E+01 -.199E+02
   -.375E+03 -.629E+02 -.934E+02   0.382E+03 0.655E+02 0.658E+02   -.762E+01 -.259E+01 0.277E+02
   0.894E+02 -.167E+03 -.289E+02   -.854E+02 0.160E+03 0.301E+02   -.399E+01 0.699E+01 -.127E+01
   0.133E+03 0.498E+02 -.733E+02   -.125E+03 -.511E+02 0.469E+02   -.860E+01 0.122E+01 0.265E+02
   -.204E+03 0.262E+03 -.404E+02   0.218E+03 -.274E+03 0.419E+02   -.147E+02 0.119E+02 -.153E+01
   0.319E+03 0.416E+02 -.738E+02   -.319E+03 -.425E+02 0.483E+02   0.253E+00 0.969E+00 0.257E+02
   0.839E+02 0.237E+02 -.296E+02   -.814E+02 -.242E+02 0.442E+01   -.249E+01 0.486E+00 0.253E+02
   -.139E+03 0.248E+03 -.357E+02   0.147E+03 -.270E+03 0.142E+02   -.823E+01 0.225E+02 0.215E+02
   -.297E+03 0.385E+03 -.496E+02   0.310E+03 -.400E+03 0.505E+02   -.127E+02 0.148E+02 -.945E+00
   -.136E+03 -.117E+03 0.194E+02   0.135E+03 0.114E+03 0.743E+01   0.962E+00 0.332E+01 -.269E+02
   -.528E+02 -.121E+03 -.762E+02   0.523E+02 0.124E+03 0.541E+02   0.537E+00 -.284E+01 0.222E+02
   -.172E+03 -.261E+03 0.219E+02   0.173E+03 0.259E+03 0.689E+01   -.272E+00 0.171E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.852E+01 0.207E+02 0.677E+01   -.313E-12 0.398E-12 0.988E-12   0.884E+01 -.207E+02 -.687E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18873      3.82059      3.44467        -0.053742      0.018092      0.076297
     -1.51287     10.51942     10.46292         0.008354     -0.007785     -0.000076
      5.37644      6.66230      6.07948        -0.035899     -0.011473     -0.007183
      1.74042      5.46463     10.38800         0.001274      0.016232     -0.048533
      8.54510      1.54762      6.09972         0.004035     -0.005426      0.013888
     -1.42641     10.74301      7.29597         0.011503     -0.033926      0.043685
      5.35846      6.62633      2.88935        -0.018924     -0.015551      0.000453
      1.53972      5.47929      7.26969        -0.016736      0.000323     -0.037057
      8.49878      1.38322      2.98688         0.004032      0.026319     -0.034431
     -1.41580      2.69146      1.58184        -0.006102     -0.007517      0.017547
     -1.42880      5.42451     10.47257        -0.029535     -0.002562      0.047398
      2.98178      8.21213      7.15699         0.012541     -0.037993      0.031359
      5.39869      1.53413      6.22160         0.014566     -0.001434      0.013030
     10.85565      0.19918     11.75372        -0.007388      0.022717     -0.005529
     10.01705      4.17680      2.78594        -0.051826      0.118167     -0.020456
     -2.91056      8.12312      7.13539         0.054771      0.049624      0.020622
      4.10363      3.88681      2.80139        -0.016195     -0.047233      0.000214
      5.27358      9.39369      1.65583         0.004046      0.075697      0.009936
     -3.67687     11.91058      1.52468         0.024477      0.015856     -0.001494
      1.47991     10.82405     10.63593        -0.017234      0.014551      0.023863
      8.48565      9.31468     11.78978        -0.009205     -0.026982     -0.060448
      1.71266      2.76044     11.72631        -0.061323     -0.004028     -0.016735
      8.41426      6.71972      6.22745         0.030110     -0.017004      0.043380
     -1.51338      5.34549      7.29341         0.018082     -0.014589      0.024576
      8.44835      9.31213      1.59772        -0.008990      0.013836     -0.039796
     -3.78405     12.02517     11.68196        -0.019163     -0.010290     -0.006609
      5.47359      1.14733      2.99685         0.007068     -0.031138     -0.022396
      5.36683      9.45838     11.74578         0.011987      0.023806     -0.028108
      3.10418      8.17718     10.40430        -0.015275      0.010908     -0.024717
     10.10556      4.11099      6.03882        -0.026730      0.018534      0.018809
     -1.29923      2.65060     11.66737        -0.018960      0.008808     -0.033342
      1.57662     10.90559      7.36825        -0.010261      0.000754      0.003420
     -3.02741      7.97145     10.38219        -0.016174      0.012145      0.003533
      1.61021      2.53046      1.66112         0.021445     -0.011822      0.015588
     10.86643      0.11938      1.70518         0.020370      0.012688     -0.037073
      8.36067      6.73019      2.95971         0.025918      0.018961     -0.054171
      3.79427      4.09657      6.02357         0.012561     -0.009583      0.012178
     11.66704      1.25994      2.30310         0.015268     -0.023790      0.017083
     -2.25367      9.16176     11.04420        -0.013603      0.007112      0.001174
      0.21802      5.84660     10.66021        -0.016320      0.001844      0.032400
     -1.93202      6.65698      6.70104         0.016988     -0.031581     -0.041413
      1.81386      6.96627      6.80733         0.006704      0.006748      0.000631
      7.07194      1.94417      6.49208        -0.028167     -0.030546     -0.012624
      4.89668     10.79066     11.22613         0.015899     -0.016758     -0.024401
      7.01125      9.66622      1.91336         0.001950     -0.013865      0.020838
     -4.84048     10.92737     11.52371         0.010717     -0.020679      0.016436
      8.79185      2.89867      2.52003         0.088043     -0.056096      0.006986
      4.53947      5.30458      6.61561        -0.005161     -0.027771     -0.024311
      5.01829      2.44498      2.32762        -0.038796      0.013147      0.026747
      2.23985      9.23677     11.02911         0.003482     -0.038013      0.026416
      0.16438     10.84918      6.75329        -0.008493      0.009790     -0.006418
      9.25996      5.17655      6.66539        -0.016751      0.055255     -0.027979
      0.10460      2.58139     11.05703         0.043280      0.014481     -0.033293
      2.17032      1.15139      2.05989        -0.000872      0.054623      0.023804
      6.96101      6.70430      2.33383         0.007375      0.007068      0.020125
     11.50336      4.05857      2.04170         0.024800     -0.024653     -0.023158
     -2.58170     11.73196     10.75701         0.007293     -0.008237      0.000416
     -1.92989      4.00343     11.33152         0.004365      0.056236     -0.023173
     -2.27500      4.15948      6.54869        -0.003672     -0.002647     -0.017617
      4.49761      7.92941      6.44294        -0.045343      0.038586      0.046677
      4.84075      0.14911      7.04921        -0.003411     -0.003240      0.013978
      4.57428      8.29523     11.00359        -0.017292     -0.016710      0.004098
      4.71152      8.00643      2.44988         0.015505      0.003904     -0.016745
     -2.16956     11.98142      2.39664        -0.053033     -0.009925     -0.065106
     -4.50511      7.97046      6.65130        -0.054886     -0.019919     -0.019710
      2.35529      4.24109     11.17802         0.014093     -0.003144      0.028215
      2.48141      3.63710      2.23199        -0.029972     -0.041766     -0.020557
      9.27151      0.08727     11.23384        -0.005191      0.014576     -0.000468
      8.95216      8.15497      2.55062        -0.012302     -0.010560     -0.007171
      9.09099      0.26034      6.97356         0.023493     -0.022068      0.002259
      2.29363      4.31146      6.38206         0.021997     -0.005238      0.020480
     -4.50296      8.16245     10.72908         0.051075     -0.004358     -0.014299
      9.37506      0.28640      2.15181        -0.013765      0.016316     -0.000733
      0.20583      2.66671      2.22373         0.097489      0.006315      0.018288
     -0.14604     10.72941     11.20344        -0.008351      0.008356     -0.016544
     -2.50641      6.69448     11.00981        -0.032576      0.005533      0.015366
     -0.03731      5.04027      6.98526         0.034598     -0.007329     -0.007875
      2.41851      9.81917      6.73644        -0.029772      0.067684     -0.001782
      4.29942      2.83151      6.67682        -0.008683      0.002513      0.009069
      6.80868      9.19034     11.37139        -0.004042     -0.002532     -0.012780
      4.43633     10.80220      2.24502         0.000390      0.009690      0.009384
      2.58160      1.33002     11.21824         0.009606      0.023064     -0.024030
      9.24743      5.70384      2.30549         0.024830     -0.036214      0.017255
      6.79861      6.60307      6.76239        -0.001118      0.000809      0.017004
      6.97060      0.91487      2.62578        -0.001086     -0.039938      0.024488
     -2.07291      9.50478      6.56013        -0.016477     -0.042734      0.002811
      2.68030      6.77359     10.83718        -0.015522      0.002399      0.029210
      4.72942      5.34892      2.18771         0.025377      0.026248     -0.006941
     11.71336      1.58080     11.13762         0.019823      0.010571     -0.000700
     -4.47614     10.40347      1.85105        -0.004459     -0.035269     -0.001779
      9.65018      2.71215      6.50578         0.033916     -0.017743      0.002795
     -1.19651      2.47081     13.17075        -0.008716     -0.017492      0.043695
     -1.34369     10.42105      8.88389         0.009105      0.008898     -0.018641
     -1.79617      5.16823      8.75840        -0.006193      0.003067      0.038643
      3.22363      8.27583      8.91313        -0.041752     -0.010414     -0.032170
      5.27951      1.18908      4.49124         0.040838      0.020109      0.003918
      5.12165      9.28202     13.22602         0.011740     -0.008365      0.029713
     -3.27511     12.06191     13.11883        -0.039227      0.001200     -0.010171
     10.22562      4.18492      4.54935         0.015611     -0.000205      0.033518
      5.45868      6.48657      4.47881         0.017564     -0.011482     -0.012442
     -2.79052      7.99543      8.90014         0.018613      0.008218     -0.017703
      1.94947      5.23242      8.79356        -0.004291     -0.002092     -0.032124
      3.89667      4.00829      4.52891        -0.008925      0.008927      0.042755
     10.90929      0.11892      0.19868         0.024393     -0.001553     -0.019794
      8.60457      8.81376      0.16970        -0.016775      0.021072      0.007699
      8.79300      1.15506      4.55372        -0.012190     -0.005968     -0.016669
      1.51790     10.79959      8.86295         0.013754     -0.010218      0.008334
      1.60083      2.63415      0.14495         0.005777     -0.050539      0.011686
      8.37777      6.68313      4.44742         0.003953      0.015610     -0.004696
 -----------------------------------------------------------------------------------
    total drift:                                0.325457      0.045595     -0.094782


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38314122 eV

  energy  without entropy=    -1006.38314122  energy(sigma->0) =    -1006.38314122
 
 d Force = 0.1160049E-02[ 0.955E-03, 0.137E-02]  d Energy = 0.1183502E-02-0.235E-04
 d Force = 0.4012799E+01[ 0.402E+01, 0.401E+01]  d Ewald  = 0.4791180E+01-0.778E+00


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


    POTLOK:  cpu time      2.3217: real time      2.3273


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


 stress matrix after NEB project (eV)
      0.60116     -0.05738     -0.18322
     -0.05732      0.19592      0.08477
     -0.18290      0.08348     -0.55335
  FORCES: max atom, RMS     0.130644    0.044873
  FORCE total and by dimension    0.468487    0.118167
  Stress total and by dimension    0.890916    0.601165
 Conjugate gradient step on ions:
 trial-energy change:   -0.001184  1 .order   -0.001201   -0.001399   -0.001002
  (g-gl).g = 0.116E-01      g.g   = 0.138E-01  gl.gl    = 0.881E-02
 g(Force)  = 0.135E-01   g(Stress)= 0.320E-03 ortho     =-0.169E-02
 gamma     =   1.31184
 trial     =   0.12075
 opt step  =   0.42524  (harmonic =   0.42524) maximal distance =0.00620803
 next E    = -1006.384422   (d E  =  -0.00246)


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


    WAVPRE:  cpu time      0.0182: real time      0.0184
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43096.62 KBytes
  max/ min on nodes  :       1483.64        918.74

    ORTHCH:  cpu time      0.1646: real time      0.1649
    POTLOK:  cpu time      2.3016: real time      2.3070
    EDDIAG:  cpu time      0.5090: real time      0.5102
     LOOP+:  cpu time    176.9929: real time    177.4544


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.6803: real time      2.6867
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6879: real time      2.6942

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) : 0.1332688E-01  (-0.3890606E+00)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654756 magnetization      -0.0330223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63899.80454936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55221309
  PAW double counting   =     84746.92715024   -92180.44343504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.25430187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.36981434 eV

  energy without entropy =    -1006.36981434  energy(sigma->0) =    -1006.36981434


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




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


    TRIAL :  cpu time      3.1649: real time      3.1724
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1661: real time      3.1738

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1455967E-01  (-0.1455967E-01)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654756 magnetization      -0.0330223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63899.80454936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55221309
  PAW double counting   =     84746.92715024   -92180.44343504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26886155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38437402 eV

  energy without entropy =    -1006.38437402  energy(sigma->0) =    -1006.38437402


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




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


    TRIAL :  cpu time      3.2661: real time      3.2738
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2673: real time      3.2754

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.7451580E-03  (-0.7451577E-03)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654756 magnetization      -0.0330223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63899.80454936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55221309
  PAW double counting   =     84746.92715024   -92180.44343504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26960670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38511918 eV

  energy without entropy =    -1006.38511918  energy(sigma->0) =    -1006.38511918


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4032: real time      3.4113
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4042: real time      3.4126

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.6420190E-04  (-0.6420140E-04)
 number of electron     771.0000056 magnetization      -1.0000000
 augmentation part      164.1654756 magnetization      -0.0330223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63899.80454936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55221309
  PAW double counting   =     84746.92715024   -92180.44343504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26967091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38518338 eV

  energy without entropy =    -1006.38518338  energy(sigma->0) =    -1006.38518338


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2233: real time      3.2310
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1365: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      3.3612: real time      3.3693

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1183923E-04  (-0.1183967E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1638829 magnetization      -0.0345242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63899.80454936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55221309
  PAW double counting   =     84746.92715024   -92180.44343504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21610.26968275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38519522 eV

  energy without entropy =    -1006.38519522  energy(sigma->0) =    -1006.38519522


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4292
    SETDIJ:  cpu time      1.7802: real time      1.7845
    TRIAL :  cpu time      1.8177: real time      1.8224
    CORREC:  cpu time      3.0933: real time      3.1009
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.2600: real time      7.2782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1989652E-02  (-0.2499171E-03)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1679462 magnetization      -0.0346711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63889.81858868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.04964156
  PAW double counting   =     84753.27457530   -92186.94790755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.59403480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38320556 eV

  energy without entropy =    -1006.38320556  energy(sigma->0) =    -1006.38320556


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4260: real time      0.4270
    SETDIJ:  cpu time      1.8566: real time      1.8611
    TRIAL :  cpu time      1.8574: real time      1.8632
    CORREC:  cpu time      3.1469: real time      3.1559
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.4354: real time      7.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440699E-03  (-0.9403507E-03)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1760581 magnetization      -0.0361195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63890.71599656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08855469
  PAW double counting   =     84753.85966154   -92187.90107445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.36770345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38344963 eV

  energy without entropy =    -1006.38344963  energy(sigma->0) =    -1006.38344963


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4933: real time      0.4947
    SETDIJ:  cpu time      1.8611: real time      1.8664
    TRIAL :  cpu time      1.8805: real time      1.8863
    CORREC:  cpu time      3.2398: real time      3.2491
    CHARGE:  cpu time      0.1564: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.6320: real time      7.6548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3139852E-03  (-0.4776876E-03)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1773737 magnetization      -0.0349524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63896.27892944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43455636
  PAW double counting   =     84745.50897400   -92179.23370355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.46776959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38376362 eV

  energy without entropy =    -1006.38376362  energy(sigma->0) =    -1006.38376362


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8346: real time      1.8397
    TRIAL :  cpu time      1.8185: real time      1.8239
    CORREC:  cpu time      3.1113: real time      3.1201
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3620: real time      7.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4646988E-03  (-0.1154036E-03)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1792674 magnetization      -0.0343869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63895.83618794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40807215
  PAW double counting   =     84745.69635598   -92179.42670158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.87887553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38422832 eV

  energy without entropy =    -1006.38422832  energy(sigma->0) =    -1006.38422832


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




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


    POTLOK:  cpu time      0.4363: real time      0.4375
    SETDIJ:  cpu time      1.8370: real time      1.8420
    TRIAL :  cpu time      1.8981: real time      1.9039
    CORREC:  cpu time      3.1154: real time      3.1243
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4272: real time      7.4488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9883335E-04  (-0.8631634E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1797592 magnetization      -0.0341436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63895.64507512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39237758
  PAW double counting   =     84746.20681959   -92180.04827735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.94328045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38432715 eV

  energy without entropy =    -1006.38432715  energy(sigma->0) =    -1006.38432715


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      1.8353: real time      1.8404
    TRIAL :  cpu time      1.8164: real time      1.8220
    CORREC:  cpu time      3.1736: real time      3.1825
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.4323: real time      7.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6392515E-04  (-0.3996384E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1786160 magnetization      -0.0343079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63895.09009595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35684283
  PAW double counting   =     84746.92930357   -92180.79517960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.43837052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38439108 eV

  energy without entropy =    -1006.38439108  energy(sigma->0) =    -1006.38439108


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5022: real time      0.5035
    SETDIJ:  cpu time      1.8475: real time      1.8525
    TRIAL :  cpu time      1.7814: real time      1.7869
    CORREC:  cpu time      3.1564: real time      3.1655
    CHARGE:  cpu time      0.1660: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.4548: real time      7.4767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714796E-04  (-0.1918758E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1767456 magnetization      -0.0345381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.79557112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33760822
  PAW double counting   =     84747.40649702   -92181.24390545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74214549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38440822 eV

  energy without entropy =    -1006.38440822  energy(sigma->0) =    -1006.38440822


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4486
    SETDIJ:  cpu time      1.8369: real time      1.8420
    TRIAL :  cpu time      1.8532: real time      1.8613
    CORREC:  cpu time      3.1521: real time      3.1610
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4281: real time      7.4524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376124E-05  (-0.1148125E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1751673 magnetization      -0.0345124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.64259097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32633139
  PAW double counting   =     84747.83213119   -92181.63479637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.91859444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38441060 eV

  energy without entropy =    -1006.38441060  energy(sigma->0) =    -1006.38441060


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4286: real time      0.4296
    SETDIJ:  cpu time      1.8355: real time      1.8406
    TRIAL :  cpu time      1.7418: real time      1.7472
    CORREC:  cpu time      3.1187: real time      3.1276
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.2656: real time      7.2863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8186296E-05  (-0.1923689E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1723186 magnetization      -0.0344645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.59426300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32312435
  PAW double counting   =     84747.95022593   -92181.71536176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.00125291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38441879 eV

  energy without entropy =    -1006.38441879  energy(sigma->0) =    -1006.38441879


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4310: real time      0.4324
    SETDIJ:  cpu time      1.8254: real time      1.8303
    TRIAL :  cpu time      1.9399: real time      1.9456
    CORREC:  cpu time      3.2049: real time      3.2145
    CHARGE:  cpu time      0.1824: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time      7.5852: real time      7.6072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679068E-04  (-0.3233775E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1720772 magnetization      -0.0344831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.52469443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31741603
  PAW double counting   =     84748.23306548   -92181.95314045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.11019081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38443558 eV

  energy without entropy =    -1006.38443558  energy(sigma->0) =    -1006.38443558


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5014: real time      0.5025
    SETDIJ:  cpu time      1.8539: real time      1.8591
    TRIAL :  cpu time      1.8805: real time      1.8862
    CORREC:  cpu time      3.2057: real time      3.2149
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.5919: real time      7.6136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5190901E-05  (-0.5370704E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1720921 magnetization      -0.0344669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.35928096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30835564
  PAW double counting   =     84748.14851098   -92181.88409785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.25102679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38443039 eV

  energy without entropy =    -1006.38443039  energy(sigma->0) =    -1006.38443039


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4522
    SETDIJ:  cpu time      1.8864: real time      1.8916
    TRIAL :  cpu time      1.7670: real time      1.7722
    CORREC:  cpu time      3.1662: real time      3.1755
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4109: real time      7.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5337181E-04  (-0.1007193E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1715659 magnetization      -0.0344477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.42415820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31085143
  PAW double counting   =     84748.20479023   -92181.96100465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.16807116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38448376 eV

  energy without entropy =    -1006.38448376  energy(sigma->0) =    -1006.38448376


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4340
    SETDIJ:  cpu time      1.8973: real time      1.9026
    TRIAL :  cpu time      1.7961: real time      1.8016
    CORREC:  cpu time      3.1935: real time      3.2026
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4583: real time      7.4798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9817508E-05  (-0.7835206E-05)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1706140 magnetization      -0.0344341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.43144092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31119135
  PAW double counting   =     84748.17456966   -92181.91070977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.18121249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38449358 eV

  energy without entropy =    -1006.38449358  energy(sigma->0) =    -1006.38449358


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4314
    SETDIJ:  cpu time      1.8331: real time      1.8380
    TRIAL :  cpu time      1.8852: real time      1.8909
    CORREC:  cpu time      3.2118: real time      3.2212
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.5093: real time      7.5313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8073883E-05  (-0.1717584E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1690501 magnetization      -0.0344073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.44331053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31206004
  PAW double counting   =     84748.09144086   -92181.78979815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.20800246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38450165 eV

  energy without entropy =    -1006.38450165  energy(sigma->0) =    -1006.38450165


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4952: real time      0.4964
    SETDIJ:  cpu time      1.8665: real time      1.8716
    TRIAL :  cpu time      1.7830: real time      1.7884
    CORREC:  cpu time      3.1344: real time      3.1433
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.4259: real time      7.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1896890E-04  (-0.8791276E-05)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1692437 magnetization      -0.0344098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.53178156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31690926
  PAW double counting   =     84747.92740298   -92181.58129273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.16886717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38452062 eV

  energy without entropy =    -1006.38452062  energy(sigma->0) =    -1006.38452062


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4422
    SETDIJ:  cpu time      1.8649: real time      1.8701
    TRIAL :  cpu time      1.8860: real time      1.8916
    CORREC:  cpu time      3.1357: real time      3.1449
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4658: real time      7.4879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9322917E-05  (-0.1593573E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1708179 magnetization      -0.0344036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.51090577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31633615
  PAW double counting   =     84747.85474756   -92181.50848779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.18932870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38452994 eV

  energy without entropy =    -1006.38452994  energy(sigma->0) =    -1006.38452994


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4319
    SETDIJ:  cpu time      1.8529: real time      1.8581
    TRIAL :  cpu time      1.7489: real time      1.7542
    CORREC:  cpu time      3.1332: real time      3.1421
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3055: real time      7.3263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9407784E-05  (-0.3354766E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1702866 magnetization      -0.0344019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.60771265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32159246
  PAW double counting   =     84747.67023594   -92181.40472378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01702110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38452053 eV

  energy without entropy =    -1006.38452053  energy(sigma->0) =    -1006.38452053


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4379
    SETDIJ:  cpu time      1.8436: real time      1.8486
    TRIAL :  cpu time      1.8039: real time      1.8095
    CORREC:  cpu time      3.2329: real time      3.2422
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.4625: real time      7.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3147319E-04  (-0.7356651E-05)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1697180 magnetization      -0.0343992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.60291344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32148356
  PAW double counting   =     84747.65597972   -92181.36501088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04719957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455201 eV

  energy without entropy =    -1006.38455201  energy(sigma->0) =    -1006.38455201


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5028: real time      0.5044
    SETDIJ:  cpu time      1.8644: real time      1.8696
    TRIAL :  cpu time      1.8847: real time      1.8904
    CORREC:  cpu time      3.2527: real time      3.2652
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.6528: real time      7.6785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5713926E-05  (-0.1124177E-05)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1694667 magnetization      -0.0343973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.61077409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32194716
  PAW double counting   =     84747.64944577   -92181.33445507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06383009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455772 eV

  energy without entropy =    -1006.38455772  energy(sigma->0) =    -1006.38455772


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4519
    SETDIJ:  cpu time      1.8460: real time      1.8504
    TRIAL :  cpu time      1.8297: real time      1.8343
    CORREC:  cpu time      3.1919: real time      3.1997
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4657: real time      7.4866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4508183E-07  (-0.5752485E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1692994 magnetization      -0.0343958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.61868539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32237040
  PAW double counting   =     84747.64679160   -92181.32216564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06597733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455777 eV

  energy without entropy =    -1006.38455777  energy(sigma->0) =    -1006.38455777


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




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.8594: real time      1.8638
    TRIAL :  cpu time      1.7652: real time      1.7697
    CORREC:  cpu time      3.1815: real time      3.1893
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3846: real time      7.4027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2473826E-09  (-0.4723397E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1691554 magnetization      -0.0343945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.62460325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32270160
  PAW double counting   =     84747.64196665   -92181.31095332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06677804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455777 eV

  energy without entropy =    -1006.38455777  energy(sigma->0) =    -1006.38455777


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




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      1.8255: real time      1.8299
    TRIAL :  cpu time      1.8207: real time      1.8253
    CORREC:  cpu time      3.2122: real time      3.2201
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4331: real time      7.4518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197339E-07  (-0.4527689E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1690260 magnetization      -0.0343932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.62950089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32298428
  PAW double counting   =     84747.63568694   -92181.29908260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06775412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455779 eV

  energy without entropy =    -1006.38455779  energy(sigma->0) =    -1006.38455779


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




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4990: real time      0.5002
    SETDIJ:  cpu time      1.8408: real time      1.8452
    TRIAL :  cpu time      1.7817: real time      1.7862
    CORREC:  cpu time      3.1183: real time      3.1259
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3778: real time      7.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8652569E-07  (-0.4669626E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1689028 magnetization      -0.0343917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.63429521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32325966
  PAW double counting   =     84747.62853842   -92181.28700481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06816454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455787 eV

  energy without entropy =    -1006.38455787  energy(sigma->0) =    -1006.38455787


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




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4330: real time      0.4341
    SETDIJ:  cpu time      1.8523: real time      1.8567
    TRIAL :  cpu time      1.9288: real time      1.9336
    CORREC:  cpu time      3.1692: real time      3.1770
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.5263: real time      7.5451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1682492E-06  (-0.5324668E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1687721 magnetization      -0.0343901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.63919911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32353961
  PAW double counting   =     84747.62035059   -92181.27424361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06811411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455804 eV

  energy without entropy =    -1006.38455804  energy(sigma->0) =    -1006.38455804


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




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4382
    SETDIJ:  cpu time      1.8320: real time      1.8363
    TRIAL :  cpu time      1.7230: real time      1.7274
    CORREC:  cpu time      3.1454: real time      3.1531
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2757: real time      7.2939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3287423E-06  (-0.7187640E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1686066 magnetization      -0.0343882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.64469168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32385185
  PAW double counting   =     84747.61036651   -92181.25953305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06766059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455837 eV

  energy without entropy =    -1006.38455837  energy(sigma->0) =    -1006.38455837


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




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4303: real time      0.4313
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.8749: real time      1.8796
    CORREC:  cpu time      3.2577: real time      3.2657
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.5766: real time      7.5957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7449271E-06  (-0.7232763E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1684545 magnetization      -0.0343862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.65199581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32426563
  PAW double counting   =     84747.59622289   -92181.23959518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06656525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455912 eV

  energy without entropy =    -1006.38455912  energy(sigma->0) =    -1006.38455912


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




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8792: real time      1.8836
    TRIAL :  cpu time      1.8032: real time      1.8078
    CORREC:  cpu time      3.2260: real time      3.2339
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5093: real time      7.5277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7678755E-06  (-0.5477822E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1683459 magnetization      -0.0343848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.65931788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32467987
  PAW double counting   =     84747.58119405   -92181.21946015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06476437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38455988 eV

  energy without entropy =    -1006.38455988  energy(sigma->0) =    -1006.38455988


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




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4387
    SETDIJ:  cpu time      1.8412: real time      1.8456
    TRIAL :  cpu time      1.8142: real time      1.8188
    CORREC:  cpu time      3.1446: real time      3.1523
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.3793: real time      7.3993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652538E-06  (-0.4890561E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1682483 magnetization      -0.0343837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.66491895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32499672
  PAW double counting   =     84747.56931170   -92181.20406305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06299536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456035 eV

  energy without entropy =    -1006.38456035  energy(sigma->0) =    -1006.38456035


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




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.8740: real time      1.8784
    TRIAL :  cpu time      1.7207: real time      1.7251
    CORREC:  cpu time      3.2590: real time      3.2670
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.4292: real time      7.4478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3642199E-06  (-0.4401052E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1681580 magnetization      -0.0343828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.66996844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32528369
  PAW double counting   =     84747.55848140   -92181.19012026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06134571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456071 eV

  energy without entropy =    -1006.38456071  energy(sigma->0) =    -1006.38456071


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




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4249
    SETDIJ:  cpu time      1.8440: real time      1.8484
    TRIAL :  cpu time      1.9095: real time      1.9144
    CORREC:  cpu time      3.2454: real time      3.2534
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.5799: real time      7.5988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2818997E-06  (-0.4215272E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1680687 magnetization      -0.0343823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.67459894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32554762
  PAW double counting   =     84747.54869079   -92181.17747669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05983238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456100 eV

  energy without entropy =    -1006.38456100  energy(sigma->0) =    -1006.38456100


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




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5109: real time      0.5121
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      1.8005: real time      1.8050
    CORREC:  cpu time      3.1054: real time      3.1131
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.4170: real time      7.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357410E-06  (-0.5658115E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1679431 magnetization      -0.0343817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.67912334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32580725
  PAW double counting   =     84747.53927326   -92181.16524614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05838087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456123 eV

  energy without entropy =    -1006.38456123  energy(sigma->0) =    -1006.38456123


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




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4330: real time      0.4340
    SETDIJ:  cpu time      1.8662: real time      1.8706
    TRIAL :  cpu time      1.8587: real time      1.8634
    CORREC:  cpu time      3.1779: real time      3.1857
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.4751: real time      7.4939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5450420E-06  (-0.3816152E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1678567 magnetization      -0.0343814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.68523849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32616065
  PAW double counting   =     84747.52654894   -92181.14852674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05661473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456178 eV

  energy without entropy =    -1006.38456178  energy(sigma->0) =    -1006.38456178


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




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4369
    SETDIJ:  cpu time      1.8369: real time      1.8412
    TRIAL :  cpu time      1.7306: real time      1.7350
    CORREC:  cpu time      3.1365: real time      3.1442
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2795: real time      7.2973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175802E-06  (-0.3302569E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1677732 magnetization      -0.0343810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.68986547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32642586
  PAW double counting   =     84747.51849352   -92181.13782110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05490340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456199 eV

  energy without entropy =    -1006.38456199  energy(sigma->0) =    -1006.38456199


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




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.8603: real time      1.8647
    TRIAL :  cpu time      1.7796: real time      1.7842
    CORREC:  cpu time      3.1994: real time      3.2073
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4136: real time      7.4318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342996E-06  (-0.2687051E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1677105 magnetization      -0.0343800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.69313273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32662690
  PAW double counting   =     84747.51068475   -92181.12712812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05472153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456213 eV

  energy without entropy =    -1006.38456213  energy(sigma->0) =    -1006.38456213


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




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4509
    SETDIJ:  cpu time      1.8508: real time      1.8552
    TRIAL :  cpu time      1.8150: real time      1.8196
    CORREC:  cpu time      3.2150: real time      3.2239
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4702: real time      7.4895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3028254E-07  (-0.2695003E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1676261 magnetization      -0.0343795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.69758561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32686660
  PAW double counting   =     84747.50635061   -92181.12119084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05211152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456216 eV

  energy without entropy =    -1006.38456216  energy(sigma->0) =    -1006.38456216


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




--------------------------------------- Iteration     10(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8528: real time      1.8572
    TRIAL :  cpu time      1.9500: real time      1.9549
    CORREC:  cpu time      3.1795: real time      3.1873
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.5520: real time      7.5708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4812318E-07  (-0.2080369E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1675811 magnetization      -0.0343784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.69906687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32699119
  PAW double counting   =     84747.49841774   -92181.10983130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05418156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456221 eV

  energy without entropy =    -1006.38456221  energy(sigma->0) =    -1006.38456221


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




--------------------------------------- Iteration     10(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4490
    SETDIJ:  cpu time      1.8366: real time      1.8410
    TRIAL :  cpu time      1.7201: real time      1.7244
    CORREC:  cpu time      3.3894: real time      3.3977
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.5321: real time      7.5508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5714537E-07  (-0.2536894E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1674877 magnetization      -0.0343784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.70455497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32726136
  PAW double counting   =     84747.49729255   -92181.10817797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04949172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456215 eV

  energy without entropy =    -1006.38456215  energy(sigma->0) =    -1006.38456215


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




--------------------------------------- Iteration     10(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.8347: real time      1.8390
    TRIAL :  cpu time      1.9016: real time      1.9064
    CORREC:  cpu time      3.2605: real time      3.2685
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5684: real time      7.5874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5148468E-07  (-0.1889555E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1674478 magnetization      -0.0343777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.70490026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32734107
  PAW double counting   =     84747.48859225   -92181.09528919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05341467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456220 eV

  energy without entropy =    -1006.38456220  energy(sigma->0) =    -1006.38456220


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




--------------------------------------- Iteration     10(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4815: real time      0.4826
    SETDIJ:  cpu time      1.8488: real time      1.8531
    TRIAL :  cpu time      1.8092: real time      1.8138
    CORREC:  cpu time      3.1876: real time      3.1955
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4652: real time      7.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6197661E-07  (-0.2678674E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1673416 magnetization      -0.0343773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.71111119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32764316
  PAW double counting   =     84747.48906540   -92181.09561087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04765722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456214 eV

  energy without entropy =    -1006.38456214  energy(sigma->0) =    -1006.38456214


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




--------------------------------------- Iteration     10(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4281: real time      0.4292
    SETDIJ:  cpu time      1.8422: real time      1.8466
    TRIAL :  cpu time      1.8941: real time      1.8989
    CORREC:  cpu time      3.1596: real time      3.1674
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4627: real time      7.4810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105946E-06  (-0.2007098E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1672948 magnetization      -0.0343770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.71197859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32775373
  PAW double counting   =     84747.48069295   -92181.08253620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05160274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456225 eV

  energy without entropy =    -1006.38456225  energy(sigma->0) =    -1006.38456225


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




--------------------------------------- Iteration     10(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.8532: real time      1.8576
    TRIAL :  cpu time      1.7217: real time      1.7261
    CORREC:  cpu time      3.1867: real time      3.1945
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3380: real time      7.3559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1746230E-08  (-0.3477058E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1671480 magnetization      -0.0343762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.71891117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32810087
  PAW double counting   =     84747.48187614   -92181.08338714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04534955
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456225 eV

  energy without entropy =    -1006.38456225  energy(sigma->0) =    -1006.38456225


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




--------------------------------------- Iteration     10(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.8562: real time      1.8606
    TRIAL :  cpu time      1.8187: real time      1.8233
    CORREC:  cpu time      3.2865: real time      3.2945
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.5372: real time      7.5560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3149325E-06  (-0.2097405E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1671106 magnetization      -0.0343763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.72035770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32826560
  PAW double counting   =     84747.47203941   -92181.06702034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05059814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456256 eV

  energy without entropy =    -1006.38456256  energy(sigma->0) =    -1006.38456256


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




--------------------------------------- Iteration     10(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8784: real time      1.8829
    TRIAL :  cpu time      1.7920: real time      1.7965
    CORREC:  cpu time      3.2266: real time      3.2345
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4906: real time      7.5089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6286427E-07  (-0.5581975E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1668780 magnetization      -0.0343734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.72895917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32869087
  PAW double counting   =     84747.47573371   -92181.07120524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04193139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456263 eV

  energy without entropy =    -1006.38456263  energy(sigma->0) =    -1006.38456263


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




--------------------------------------- Iteration     10(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4326
    SETDIJ:  cpu time      1.8350: real time      1.8394
    TRIAL :  cpu time      1.8915: real time      1.8963
    CORREC:  cpu time      3.1645: real time      3.1723
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4626: real time      7.4809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6630435E-06  (-0.1141040E-05)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1665533 magnetization      -0.0343718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.72985919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32889156
  PAW double counting   =     84747.46008407   -92181.04464404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05214428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456329 eV

  energy without entropy =    -1006.38456329  energy(sigma->0) =    -1006.38456329


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




--------------------------------------- Iteration     10(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4465
    SETDIJ:  cpu time      1.8594: real time      1.8638
    TRIAL :  cpu time      1.7143: real time      1.7187
    CORREC:  cpu time      3.2483: real time      3.2563
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4074: real time      7.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065026E-05  (-0.2119949E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1665402 magnetization      -0.0343719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.75216048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33016100
  PAW double counting   =     84747.45395209   -92181.02871403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04091153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456435 eV

  energy without entropy =    -1006.38456435  energy(sigma->0) =    -1006.38456435


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




--------------------------------------- Iteration     10(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4307
    SETDIJ:  cpu time      1.8727: real time      1.8772
    TRIAL :  cpu time      1.7819: real time      1.7865
    CORREC:  cpu time      3.2715: real time      3.2795
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4944: real time      7.5131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1537555E-06  (-0.2125729E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1664798 magnetization      -0.0343723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.75610865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33035404
  PAW double counting   =     84747.45613561   -92181.03125847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03679563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456451 eV

  energy without entropy =    -1006.38456451  energy(sigma->0) =    -1006.38456451


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




--------------------------------------- Iteration     10(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.8821: real time      1.8866
    TRIAL :  cpu time      1.7876: real time      1.7921
    CORREC:  cpu time      3.1371: real time      3.1451
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3942: real time      7.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642184E-06  (-0.2540561E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1664036 magnetization      -0.0343723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.76460354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33079467
  PAW double counting   =     84747.45886316   -92181.03316249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.02956508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456467 eV

  energy without entropy =    -1006.38456467  energy(sigma->0) =    -1006.38456467


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




--------------------------------------- Iteration     10(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4323: real time      0.4333
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      1.9109: real time      1.9158
    CORREC:  cpu time      3.1913: real time      3.1991
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5285: real time      7.5470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2592278E-06  (-0.3335067E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662608 magnetization      -0.0343738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.76360407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33080797
  PAW double counting   =     84747.45330370   -92181.02357739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03460374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456493 eV

  energy without entropy =    -1006.38456493  energy(sigma->0) =    -1006.38456493


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




--------------------------------------- Iteration     10(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4406
    SETDIJ:  cpu time      1.8395: real time      1.8438
    TRIAL :  cpu time      1.7208: real time      1.7252
    CORREC:  cpu time      3.1978: real time      3.2057
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3357: real time      7.3540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3088062E-06  (-0.1463059E-06)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662528 magnetization      -0.0343747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.76860279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33114857
  PAW double counting   =     84747.44784889   -92181.01226803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03580049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456524 eV

  energy without entropy =    -1006.38456524  energy(sigma->0) =    -1006.38456524


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




--------------------------------------- Iteration     10(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4326
    SETDIJ:  cpu time      1.8472: real time      1.8515
    TRIAL :  cpu time      1.8008: real time      1.8053
    CORREC:  cpu time      3.2116: real time      3.2195
    EDDIAG:  cpu time      0.4888: real time      0.4900
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.9177: real time      7.9374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4780304E-07  (-0.8525261E-07)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662317 magnetization      -0.0343758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87037196
  Ewald energy   TEWEN  =     -5881.49410497
  -Hartree energ DENC   =    -63894.77345287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33137891
  PAW double counting   =     84747.45128218   -92181.01649300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03038910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38456529 eV

  energy without entropy =    -1006.38456529  energy(sigma->0) =    -1006.38456529


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


  average scaling for gradient   0.5340


 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 -86.5646       2 -52.7998       3 -52.0437       4 -52.4809       5 -53.3421
       6 -52.1403       7 -52.2726       8 -53.2025       9 -53.4778      10-104.5713
      11-105.3347      12-105.1060      13-105.1238      14-104.6923      15-105.0941
      16-104.4495      17-105.2103      18-105.5375      19-105.8099      20-104.5819
      21-106.0549      22-105.0403      23-104.4850      24 -85.6396      25 -85.5410
      26 -85.1186      27 -85.1102      28 -85.3676      29 -85.3971      30 -85.6440
      31 -84.2694      32 -85.0898      33 -84.9112      34 -84.3831      35 -84.8594
      36 -85.4116      37 -85.0843      38-124.8657      39-125.7451      40-124.0617
      41-125.3045      42-124.2417      43-124.2627      44-125.2029      45-125.5468
      46-125.4167      47-125.0539      48-125.5533      49-125.2371      50-125.1923
      51-125.5707      52-125.3170      53-124.5825      54-124.8385      55-125.8597
      56-122.6302      57-125.7668      58-124.6122      59-126.7742      60-123.5802
      61-123.6345      62-126.5696      63-123.8377      64-125.1658      65-122.3546
      66-123.7993      67-124.5675      68-122.4511      69-126.6498      70-125.8240
      71-125.7905      72-125.2179      73-125.7908      74-124.5547      75-123.8670
      76-124.9919      77-126.2316      78-125.0685      79-125.0515      80-125.5239
      81-125.0355      82-125.0763      83-125.3090      84-123.4957      85-125.9915
      86-123.5396      87-125.8122      88-123.8212      89-124.5234      90-125.5811
      91-126.2518      92-124.5826      93-124.7940      94-125.4995      95-125.3126
      96-125.1487      97-125.4529      98-125.3304      99-125.5100     100-124.5588
     101-124.9465     102-124.9971     103-125.1609     104-124.9632     105-125.6111
     106-125.4155     107-125.0709     108-124.7353     109-125.2703
 
 
 
 E-fermi :   1.2281     XC(G=0):  -6.8503     alpha+bet : -6.3333

 Fermi energy:         1.2280722118

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4289      1.00000
      2    -139.2890      1.00000
      3    -139.1468      1.00000
      4    -138.7353      1.00000
      5    -138.4214      1.00000
      6    -138.2092      1.00000
      7    -138.0737      1.00000
      8    -137.9778      1.00000
      9    -113.8666      1.00000
     10    -106.8800      1.00000
     11    -106.6353      1.00000
     12    -106.3618      1.00000
     13    -106.1576      1.00000
     14    -106.0330      1.00000
     15    -105.9479      1.00000
     16    -105.9302      1.00000
     17    -105.9184      1.00000
     18    -105.8635      1.00000
     19    -105.5149      1.00000
     20    -105.4036      1.00000
     21    -105.3948      1.00000
     22    -105.3099      1.00000
     23    -105.2727      1.00000
     24     -93.6666      1.00000
     25     -93.6502      1.00000
     26     -93.6247      1.00000
     27     -93.5362      1.00000
     28     -93.5197      1.00000
     29     -93.4624      1.00000
     30     -93.4024      1.00000
     31     -93.3668      1.00000
     32     -93.3223      1.00000
     33     -92.9865      1.00000
     34     -92.9611      1.00000
     35     -92.9029      1.00000
     36     -92.6807      1.00000
     37     -92.6408      1.00000
     38     -92.5885      1.00000
     39     -92.4818      1.00000
     40     -92.4147      1.00000
     41     -92.3710      1.00000
     42     -92.3425      1.00000
     43     -92.2955      1.00000
     44     -92.2487      1.00000
     45     -92.2266      1.00000
     46     -92.1921      1.00000
     47     -92.1378      1.00000
     48     -69.8010      1.00000
     49     -69.7884      1.00000
     50     -69.6955      1.00000
     51     -66.6227      1.00000
     52     -66.6092      1.00000
     53     -66.5943      1.00000
     54     -66.3805      1.00000
     55     -66.3599      1.00000
     56     -66.3509      1.00000
     57     -66.1212      1.00000
     58     -66.0965      1.00000
     59     -66.0538      1.00000
     60     -65.9177      1.00000
     61     -65.8831      1.00000
     62     -65.8595      1.00000
     63     -65.7915      1.00000
     64     -65.7709      1.00000
     65     -65.7248      1.00000
     66     -65.7107      1.00000
     67     -65.7005      1.00000
     68     -65.6861      1.00000
     69     -65.6788      1.00000
     70     -65.6647      1.00000
     71     -65.6483      1.00000
     72     -65.6402      1.00000
     73     -65.6265      1.00000
     74     -65.6192      1.00000
     75     -65.5994      1.00000
     76     -65.5875      1.00000
     77     -65.5578      1.00000
     78     -65.2848      1.00000
     79     -65.2573      1.00000
     80     -65.1861      1.00000
     81     -65.1845      1.00000
     82     -65.1546      1.00000
     83     -65.1415      1.00000
     84     -65.1384      1.00000
     85     -65.0935      1.00000
     86     -65.0723      1.00000
     87     -65.0706      1.00000
     88     -65.0580      1.00000
     89     -65.0511      1.00000
     90     -65.0038      1.00000
     91     -64.9659      1.00000
     92     -64.9379      1.00000
     93     -25.4674      1.00000
     94     -25.3605      1.00000
     95     -25.2305      1.00000
     96     -24.5597      1.00000
     97     -24.5360      1.00000
     98     -24.5189      1.00000
     99     -24.4717      1.00000
    100     -24.3736      1.00000
    101     -24.2740      1.00000
    102     -24.2532      1.00000
    103     -24.1732      1.00000
    104     -24.0783      1.00000
    105     -23.7298      1.00000
    106     -23.6109      1.00000
    107     -23.2469      1.00000
    108     -22.8920      1.00000
    109     -22.8655      1.00000
    110     -22.7857      1.00000
    111     -22.7358      1.00000
    112     -22.6425      1.00000
    113     -22.6191      1.00000
    114     -22.4678      1.00000
    115     -22.4223      1.00000
    116     -22.3926      1.00000
    117     -22.3650      1.00000
    118     -22.2977      1.00000
    119     -22.2591      1.00000
    120     -22.2367      1.00000
    121     -22.1590      1.00000
    122     -22.1482      1.00000
    123     -22.1349      1.00000
    124     -22.0963      1.00000
    125     -22.0845      1.00000
    126     -22.0402      1.00000
    127     -21.9705      1.00000
    128     -21.9406      1.00000
    129     -21.9258      1.00000
    130     -21.9092      1.00000
    131     -21.8848      1.00000
    132     -21.8675      1.00000
    133     -21.8458      1.00000
    134     -21.7842      1.00000
    135     -21.7541      1.00000
    136     -21.7495      1.00000
    137     -21.6916      1.00000
    138     -21.6753      1.00000
    139     -21.6314      1.00000
    140     -21.6233      1.00000
    141     -21.5407      1.00000
    142     -21.4980      1.00000
    143     -21.4275      1.00000
    144     -21.3165      1.00000
    145     -21.2760      1.00000
    146     -21.2409      1.00000
    147     -21.2319      1.00000
    148     -21.1834      1.00000
    149     -21.1309      1.00000
    150     -21.0815      1.00000
    151     -20.7128      1.00000
    152     -20.6630      1.00000
    153     -20.5381      1.00000
    154     -20.4923      1.00000
    155     -20.4233      1.00000
    156     -20.2135      1.00000
    157     -20.1543      1.00000
    158     -20.1276      1.00000
    159     -20.0694      1.00000
    160     -19.8673      1.00000
    161     -19.7943      1.00000
    162     -18.7095      1.00000
    163     -18.5329      1.00000
    164     -18.4204      1.00000
    165     -13.8589      1.00000
    166     -13.4957      1.00000
    167     -13.3912      1.00000
    168     -12.7350      1.00000
    169     -12.5247      1.00000
    170     -12.3662      1.00000
    171     -12.2367      1.00000
    172     -11.6969      1.00000
    173     -11.5957      1.00000
    174     -11.5480      1.00000
    175     -11.4939      1.00000
    176     -11.2851      1.00000
    177     -11.1289      1.00000
    178     -10.9067      1.00000
    179     -10.7555      1.00000
    180     -10.5706      1.00000
    181     -10.4596      1.00000
    182     -10.4102      1.00000
    183     -10.1537      1.00000
    184     -10.1252      1.00000
    185     -10.0493      1.00000
    186     -10.0014      1.00000
    187      -9.9202      1.00000
    188      -9.8517      1.00000
    189      -9.7970      1.00000
    190      -9.7176      1.00000
    191      -9.6546      1.00000
    192      -9.6037      1.00000
    193      -9.5791      1.00000
    194      -9.4704      1.00000
    195      -9.4046      1.00000
    196      -9.3779      1.00000
    197      -9.3041      1.00000
    198      -9.1919      1.00000
    199      -9.1476      1.00000
    200      -9.1264      1.00000
    201      -9.0579      1.00000
    202      -9.0122      1.00000
    203      -8.9896      1.00000
    204      -8.9317      1.00000
    205      -8.8640      1.00000
    206      -8.7711      1.00000
    207      -8.7288      1.00000
    208      -8.6737      1.00000
    209      -8.6378      1.00000
    210      -8.5981      1.00000
    211      -8.5445      1.00000
    212      -8.5322      1.00000
    213      -8.4752      1.00000
    214      -8.4240      1.00000
    215      -8.3766      1.00000
    216      -8.3268      1.00000
    217      -8.2015      1.00000
    218      -8.1657      1.00000
    219      -7.9190      1.00000
    220      -7.8605      1.00000
    221      -7.7117      1.00000
    222      -7.6709      1.00000
    223      -7.6559      1.00000
    224      -7.4983      1.00000
    225      -7.3780      1.00000
    226      -7.3162      1.00000
    227      -7.2310      1.00000
    228      -7.1690      1.00000
    229      -6.9936      1.00000
    230      -6.8981      1.00000
    231      -6.8493      1.00000
    232      -6.8328      1.00000
    233      -6.8013      1.00000
    234      -6.7974      1.00000
    235      -6.6875      1.00000
    236      -6.6728      1.00000
    237      -6.6168      1.00000
    238      -6.5464      1.00000
    239      -6.5381      1.00000
    240      -6.5175      1.00000
    241      -6.4957      1.00000
    242      -6.4261      1.00000
    243      -6.4096      1.00000
    244      -6.3684      1.00000
    245      -6.3516      1.00000
    246      -6.3309      1.00000
    247      -6.3054      1.00000
    248      -6.2791      1.00000
    249      -6.2692      1.00000
    250      -6.2510      1.00000
    251      -6.2340      1.00000
    252      -6.2093      1.00000
    253      -6.1630      1.00000
    254      -6.1620      1.00000
    255      -6.1151      1.00000
    256      -6.0904      1.00000
    257      -6.0665      1.00000
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    259      -5.9935      1.00000
    260      -5.9612      1.00000
    261      -5.9277      1.00000
    262      -5.8894      1.00000
    263      -5.8278      1.00000
    264      -5.7630      1.00000
    265      -5.7319      1.00000
    266      -5.6966      1.00000
    267      -5.6420      1.00000
    268      -5.6398      1.00000
    269      -5.6059      1.00000
    270      -5.5490      1.00000
    271      -5.5262      1.00000
    272      -5.4627      1.00000
    273      -5.4201      1.00000
    274      -5.3861      1.00000
    275      -5.3712      1.00000
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    278      -5.2120      1.00000
    279      -5.1928      1.00000
    280      -5.1863      1.00000
    281      -5.1423      1.00000
    282      -5.1256      1.00000
    283      -5.1170      1.00000
    284      -5.0977      1.00000
    285      -5.0454      1.00000
    286      -5.0075      1.00000
    287      -4.9867      1.00000
    288      -4.9717      1.00000
    289      -4.9213      1.00000
    290      -4.9126      1.00000
    291      -4.8835      1.00000
    292      -4.8625      1.00000
    293      -4.8460      1.00000
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    295      -4.7825      1.00000
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    299      -4.6539      1.00000
    300      -4.6458      1.00000
    301      -4.6065      1.00000
    302      -4.5843      1.00000
    303      -4.5484      1.00000
    304      -4.5376      1.00000
    305      -4.4997      1.00000
    306      -4.4885      1.00000
    307      -4.4549      1.00000
    308      -4.4508      1.00000
    309      -4.4131      1.00000
    310      -4.3842      1.00000
    311      -4.3750      1.00000
    312      -4.3628      1.00000
    313      -4.3394      1.00000
    314      -4.3151      1.00000
    315      -4.2895      1.00000
    316      -4.2761      1.00000
    317      -4.2155      1.00000
    318      -4.1934      1.00000
    319      -4.1258      1.00000
    320      -4.1063      1.00000
    321      -4.0962      1.00000
    322      -4.0695      1.00000
    323      -4.0503      1.00000
    324      -4.0383      1.00000
    325      -4.0083      1.00000
    326      -4.0015      1.00000
    327      -3.9748      1.00000
    328      -3.9493      1.00000
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    338      -3.7438      1.00000
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    340      -3.7058      1.00000
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    342      -3.6515      1.00000
    343      -3.6288      1.00000
    344      -3.6004      1.00000
    345      -3.5879      1.00000
    346      -3.5103      1.00000
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    350      -3.4069      1.00000
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    360      -3.1105      1.00000
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    364      -2.9547      1.00000
    365      -2.9460      1.00000
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    380      -1.9044      1.00000
    381      -0.4225      1.00000
    382      -0.3631      1.00000
    383      -0.3041      1.00000
    384      -0.2091      1.00000
    385      -0.0164      1.00000
    386       2.3021      0.00000
    387       3.7616      0.00000
    388       4.3979      0.00000
    389       4.7175      0.00000
    390       4.8303      0.00000
    391       5.0186      0.00000
    392       5.0474      0.00000
    393       5.0620      0.00000
    394       5.1615      0.00000
    395       5.4052      0.00000
    396       5.5692      0.00000
    397       5.6517      0.00000
    398       5.7599      0.00000
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    400       5.9051      0.00000
    401       5.9500      0.00000
    402       6.0043      0.00000
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    418       6.8628      0.00000
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    520       9.9143      0.00000
 Fermi energy:         1.2280722118

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4287      1.00000
      2    -139.2887      1.00000
      3    -139.1468      1.00000
      4    -138.7353      1.00000
      5    -138.4214      1.00000
      6    -138.2089      1.00000
      7    -138.0737      1.00000
      8    -137.9778      1.00000
      9    -113.9191      1.00000
     10    -106.8800      1.00000
     11    -106.6354      1.00000
     12    -106.3619      1.00000
     13    -106.1576      1.00000
     14    -106.0332      1.00000
     15    -105.9478      1.00000
     16    -105.9302      1.00000
     17    -105.9183      1.00000
     18    -105.8635      1.00000
     19    -105.5149      1.00000
     20    -105.4036      1.00000
     21    -105.3948      1.00000
     22    -105.3099      1.00000
     23    -105.2728      1.00000
     24     -93.6664      1.00000
     25     -93.6498      1.00000
     26     -93.6244      1.00000
     27     -93.5361      1.00000
     28     -93.5196      1.00000
     29     -93.4624      1.00000
     30     -93.4025      1.00000
     31     -93.3668      1.00000
     32     -93.3223      1.00000
     33     -92.9865      1.00000
     34     -92.9611      1.00000
     35     -92.9029      1.00000
     36     -92.6806      1.00000
     37     -92.6408      1.00000
     38     -92.5885      1.00000
     39     -92.4815      1.00000
     40     -92.4144      1.00000
     41     -92.3706      1.00000
     42     -92.3425      1.00000
     43     -92.2954      1.00000
     44     -92.2487      1.00000
     45     -92.2266      1.00000
     46     -92.1920      1.00000
     47     -92.1379      1.00000
     48     -69.8886      1.00000
     49     -69.8429      1.00000
     50     -69.7515      1.00000
     51     -66.6228      1.00000
     52     -66.6092      1.00000
     53     -66.5943      1.00000
     54     -66.3806      1.00000
     55     -66.3599      1.00000
     56     -66.3509      1.00000
     57     -66.1213      1.00000
     58     -66.0965      1.00000
     59     -66.0538      1.00000
     60     -65.9177      1.00000
     61     -65.8831      1.00000
     62     -65.8595      1.00000
     63     -65.7916      1.00000
     64     -65.7717      1.00000
     65     -65.7249      1.00000
     66     -65.7107      1.00000
     67     -65.7005      1.00000
     68     -65.6859      1.00000
     69     -65.6788      1.00000
     70     -65.6646      1.00000
     71     -65.6483      1.00000
     72     -65.6402      1.00000
     73     -65.6266      1.00000
     74     -65.6192      1.00000
     75     -65.5994      1.00000
     76     -65.5871      1.00000
     77     -65.5578      1.00000
     78     -65.2848      1.00000
     79     -65.2573      1.00000
     80     -65.1861      1.00000
     81     -65.1845      1.00000
     82     -65.1546      1.00000
     83     -65.1415      1.00000
     84     -65.1384      1.00000
     85     -65.0934      1.00000
     86     -65.0723      1.00000
     87     -65.0706      1.00000
     88     -65.0580      1.00000
     89     -65.0510      1.00000
     90     -65.0038      1.00000
     91     -64.9659      1.00000
     92     -64.9379      1.00000
     93     -25.4686      1.00000
     94     -25.3632      1.00000
     95     -25.2305      1.00000
     96     -24.5626      1.00000
     97     -24.5384      1.00000
     98     -24.5196      1.00000
     99     -24.4780      1.00000
    100     -24.3753      1.00000
    101     -24.2742      1.00000
    102     -24.2559      1.00000
    103     -24.1780      1.00000
    104     -24.0787      1.00000
    105     -23.7300      1.00000
    106     -23.6110      1.00000
    107     -23.2485      1.00000
    108     -22.8966      1.00000
    109     -22.8711      1.00000
    110     -22.7877      1.00000
    111     -22.7438      1.00000
    112     -22.6433      1.00000
    113     -22.6224      1.00000
    114     -22.4755      1.00000
    115     -22.4240      1.00000
    116     -22.3954      1.00000
    117     -22.3669      1.00000
    118     -22.2988      1.00000
    119     -22.2643      1.00000
    120     -22.2400      1.00000
    121     -22.1654      1.00000
    122     -22.1510      1.00000
    123     -22.1403      1.00000
    124     -22.0973      1.00000
    125     -22.0856      1.00000
    126     -22.0404      1.00000
    127     -21.9711      1.00000
    128     -21.9440      1.00000
    129     -21.9355      1.00000
    130     -21.9163      1.00000
    131     -21.8889      1.00000
    132     -21.8690      1.00000
    133     -21.8609      1.00000
    134     -21.7853      1.00000
    135     -21.7546      1.00000
    136     -21.7541      1.00000
    137     -21.6944      1.00000
    138     -21.6904      1.00000
    139     -21.6321      1.00000
    140     -21.6234      1.00000
    141     -21.5411      1.00000
    142     -21.4981      1.00000
    143     -21.4446      1.00000
    144     -21.3403      1.00000
    145     -21.3163      1.00000
    146     -21.2762      1.00000
    147     -21.2351      1.00000
    148     -21.1837      1.00000
    149     -21.1310      1.00000
    150     -21.0816      1.00000
    151     -20.7138      1.00000
    152     -20.6805      1.00000
    153     -20.5493      1.00000
    154     -20.4950      1.00000
    155     -20.4237      1.00000
    156     -20.2141      1.00000
    157     -20.1600      1.00000
    158     -20.1277      1.00000
    159     -20.0911      1.00000
    160     -19.8677      1.00000
    161     -19.7961      1.00000
    162     -18.7131      1.00000
    163     -18.5329      1.00000
    164     -18.4209      1.00000
    165     -13.8601      1.00000
    166     -13.4969      1.00000
    167     -13.3928      1.00000
    168     -12.7387      1.00000
    169     -12.5274      1.00000
    170     -12.3665      1.00000
    171     -12.2386      1.00000
    172     -11.6980      1.00000
    173     -11.5974      1.00000
    174     -11.5503      1.00000
    175     -11.4965      1.00000
    176     -11.2865      1.00000
    177     -11.1297      1.00000
    178     -10.9082      1.00000
    179     -10.7559      1.00000
    180     -10.5727      1.00000
    181     -10.4617      1.00000
    182     -10.4123      1.00000
    183     -10.1550      1.00000
    184     -10.1303      1.00000
    185     -10.0530      1.00000
    186     -10.0036      1.00000
    187      -9.9218      1.00000
    188      -9.8531      1.00000
    189      -9.7988      1.00000
    190      -9.7214      1.00000
    191      -9.6561      1.00000
    192      -9.6079      1.00000
    193      -9.5806      1.00000
    194      -9.4710      1.00000
    195      -9.4071      1.00000
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    197      -9.3062      1.00000
    198      -9.1945      1.00000
    199      -9.1484      1.00000
    200      -9.1282      1.00000
    201      -9.0595      1.00000
    202      -9.0147      1.00000
    203      -8.9905      1.00000
    204      -8.9338      1.00000
    205      -8.8695      1.00000
    206      -8.7751      1.00000
    207      -8.7330      1.00000
    208      -8.6775      1.00000
    209      -8.6396      1.00000
    210      -8.5999      1.00000
    211      -8.5454      1.00000
    212      -8.5339      1.00000
    213      -8.4758      1.00000
    214      -8.4248      1.00000
    215      -8.3768      1.00000
    216      -8.3315      1.00000
    217      -8.2099      1.00000
    218      -8.1667      1.00000
    219      -7.9219      1.00000
    220      -7.8813      1.00000
    221      -7.7148      1.00000
    222      -7.6779      1.00000
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    224      -7.5010      1.00000
    225      -7.3788      1.00000
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    240      -6.5194      1.00000
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    256      -6.1029      1.00000
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    264      -5.7690      1.00000
    265      -5.7356      1.00000
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    493       9.0330      0.00000
    494       9.0609      0.00000
    495       9.1093      0.00000
    496       9.1395      0.00000
    497       9.1625      0.00000
    498       9.1845      0.00000
    499       9.2008      0.00000
    500       9.2266      0.00000
    501       9.2804      0.00000
    502       9.3010      0.00000
    503       9.3451      0.00000
    504       9.3599      0.00000
    505       9.3841      0.00000
    506       9.4183      0.00000
    507       9.4482      0.00000
    508       9.4669      0.00000
    509       9.4832      0.00000
    510       9.5394      0.00000
    511       9.5871      0.00000
    512       9.6162      0.00000
    513       9.6426      0.00000
    514       9.6832      0.00000
    515       9.7181      0.00000
    516       9.7999      0.00000
    517       9.8216      0.00000
    518       9.8358      0.00000
    519       9.8693      0.00000
    520       9.9090      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
-79.911  16.023 -16.306  -0.014   0.020   0.015  -0.013   0.016
 16.023   3.749  -6.498   0.003  -0.005  -0.003   0.003  -0.004
-16.306  -6.498  15.853  -0.020  -0.022   0.032  -0.011  -0.012
 -0.014   0.003  -0.020 -73.196   0.009  -0.006 -63.825   0.012
  0.020  -0.005  -0.022   0.009 -73.127   0.005   0.012 -63.764
  0.015  -0.003   0.032  -0.006   0.005 -73.176  -0.012  -0.002
 -0.013   0.003  -0.011 -63.825   0.012  -0.012 -55.704   0.014
  0.016  -0.004  -0.012   0.012 -63.764  -0.002   0.014 -55.650
  0.015  -0.003   0.017  -0.012  -0.002 -63.800  -0.015  -0.007
 -0.017  -0.001   0.029   8.607  -0.039   0.056   5.046  -0.044
  0.011   0.002   0.030  -0.039   8.614   0.064  -0.044   5.049
  0.022   0.003  -0.045   0.056   0.064   8.543   0.064   0.072
 -0.011  -0.031   0.036  -0.002   0.008  -0.018  -0.004   0.008
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.028  -0.003
  0.036  -0.010   0.008   0.001   0.044  -0.001   0.001   0.041
  0.001  -0.034   0.039   0.008  -0.001   0.020   0.008  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.003  -0.012  -0.005
 -0.040   0.015   0.073  -0.003  -0.005   0.009  -0.003  -0.004
  0.023  -0.010  -0.047  -0.023   0.007  -0.005  -0.020   0.007
 -0.043   0.007   0.026  -0.001  -0.029   0.001  -0.002  -0.024
 -0.053   0.017   0.078  -0.005  -0.005  -0.018  -0.004  -0.005
  0.018  -0.008  -0.040  -0.001   0.003  -0.004  -0.001   0.002
  0.086   0.041  -0.017   0.029   0.005  -0.016   0.028   0.004
 -0.057  -0.029   0.012  -0.008  -0.021   0.005  -0.009  -0.021
  0.042   0.007  -0.000   0.009  -0.009  -0.014   0.009  -0.012
  0.099   0.044  -0.019   0.005   0.031  -0.011   0.004   0.031
 -0.047  -0.024   0.011   0.021  -0.002   0.027   0.022  -0.001
 -0.007  -0.002   0.012   0.017   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.024   0.024  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.013  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.019  -0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.014  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.017   0.000   0.012   0.012   0.000
  0.015   0.006   0.006  -0.033  -0.021   0.049  -0.035  -0.020
 -0.007   0.002  -0.005   0.034   0.044  -0.051   0.039   0.049
 -0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.008  -0.002  -0.006   0.024  -0.001  -0.032   0.026   0.002
  0.002   0.002   0.002   0.002   0.021  -0.016   0.000   0.028
  0.005  -0.000   0.003   0.001  -0.025   0.029   0.005  -0.028
 -0.002  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.949  16.047 -16.296  -0.005   0.029   0.002  -0.004   0.027
 16.047   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.296  -6.572  15.433   0.001   0.011  -0.004   0.001   0.001
 -0.005  -0.003   0.001 -73.261   0.035  -0.029 -63.873   0.030
  0.029  -0.010   0.011   0.035 -73.169  -0.008   0.030 -63.794
  0.002   0.005  -0.004  -0.029  -0.008 -73.194  -0.026  -0.008
 -0.004  -0.003   0.001 -63.873   0.030  -0.026 -55.743   0.025
  0.027  -0.011   0.001   0.030 -63.794  -0.008   0.025 -55.675
  0.001   0.006  -0.001  -0.026  -0.008 -63.815  -0.022  -0.007
  0.010   0.008  -0.013   8.588   0.016  -0.009   5.019   0.010
  0.047   0.013  -0.053   0.016   8.619   0.003   0.010   5.045
 -0.022  -0.013   0.029  -0.009   0.003   8.612  -0.003   0.008
 -0.034   0.002  -0.027  -0.005  -0.000  -0.005  -0.004   0.001
  0.039  -0.006   0.023   0.034   0.000  -0.000   0.028  -0.001
  0.036  -0.004  -0.004   0.001   0.039   0.002   0.001   0.034
 -0.012  -0.003  -0.022  -0.000  -0.006   0.033   0.001  -0.004
  0.038  -0.004   0.018  -0.003  -0.000  -0.004  -0.004  -0.001
  0.012  -0.008   0.051   0.010   0.008  -0.014   0.010   0.006
 -0.024   0.008  -0.033  -0.033  -0.005   0.008  -0.031  -0.004
 -0.036   0.002   0.017   0.001  -0.027  -0.006   0.001  -0.028
 -0.010  -0.005   0.053   0.008   0.011  -0.042   0.006   0.010
 -0.023   0.006  -0.032  -0.007  -0.005   0.011  -0.004  -0.003
  0.002   0.022  -0.013  -0.015  -0.013   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.013   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.023   0.023  -0.013  -0.013  -0.017   0.047  -0.013  -0.017
  0.011  -0.014   0.011   0.014   0.008  -0.021   0.015   0.008
 -0.010  -0.002   0.026   0.003  -0.001  -0.004   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.018  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.006  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.001   0.000   0.000  -0.018  -0.019  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.030   0.003   0.005  -0.026
  0.002   0.001  -0.002  -0.010   0.010  -0.007  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.200  -0.001  -0.005  -0.189   0.048   0.005   0.202  -0.051  -0.001  -0.006   0.003   0.158  -0.107   0.017   0.168
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.005   0.001   2.275   0.185  -0.271  -0.312  -0.198   0.290   0.010   0.005  -0.007  -0.000  -0.034   0.011   0.046
  0.001  -0.189   0.002   0.185   2.306  -0.302  -0.198  -0.342   0.323   0.005   0.011  -0.008   0.039  -0.011   0.032   0.012
  0.001   0.048  -0.002  -0.271  -0.302   2.614   0.290   0.323  -0.674  -0.007  -0.008   0.019  -0.123   0.041  -0.036  -0.101
  0.001   0.005  -0.001  -0.312  -0.198   0.290   0.357   0.212  -0.310  -0.009  -0.006   0.008   0.000   0.036  -0.012  -0.050
 -0.001   0.202  -0.002  -0.198  -0.342   0.323   0.212   0.385  -0.345  -0.006  -0.010   0.009  -0.042   0.012  -0.035  -0.013
 -0.001  -0.051   0.002   0.290   0.323  -0.674  -0.310  -0.345   0.743   0.008   0.009  -0.019   0.134  -0.045   0.039   0.110
  0.000  -0.001   0.000   0.010   0.005  -0.007  -0.009  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.006  -0.010   0.009   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.019   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.158  -0.000  -0.000   0.039  -0.123   0.000  -0.042   0.134  -0.000   0.001  -0.004   1.972   0.020  -0.001  -0.026
 -0.000  -0.107   0.000  -0.034  -0.011   0.041   0.036   0.012  -0.045  -0.000  -0.000   0.002   0.020   1.988   0.002   0.023
  0.000   0.017  -0.000   0.011   0.032  -0.036  -0.012  -0.035   0.039   0.000   0.002  -0.001  -0.001   0.002   1.997  -0.007
  0.001   0.168  -0.000   0.046   0.012  -0.101  -0.050  -0.013   0.110   0.002  -0.000  -0.003  -0.026   0.023  -0.007   1.971
 -0.000  -0.097   0.000  -0.103  -0.021   0.036   0.113   0.022  -0.039  -0.004  -0.001   0.001   0.016  -0.017  -0.001   0.022
  0.000  -0.014  -0.000  -0.023  -0.018   0.037   0.025   0.019  -0.040  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.015  -0.017  -0.017  -0.017   0.019   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.015   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.002
  0.001  -0.015  -0.000  -0.017  -0.022   0.036   0.018   0.024  -0.039  -0.000  -0.001   0.001  -0.000  -0.001   0.001  -0.009
 -0.000   0.007   0.000   0.008   0.011  -0.020  -0.008  -0.011   0.022   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.004  -0.002   0.005   0.004   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.003   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.012  -0.010   0.020   0.010   0.010  -0.017  -0.000  -0.000   0.000   0.005  -0.000  -0.004   0.001
 -0.001   0.002   0.000   0.014   0.015  -0.019  -0.011  -0.012   0.017   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.002   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.011  -0.016  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.004
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.009   0.014   0.004   0.007  -0.011  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.003  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.001   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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.735   0.001   0.184   0.346  -0.332  -0.201  -0.377   0.362   0.006   0.011  -0.010   0.134  -0.105   0.026   0.139
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.184  -0.000  -0.056  -0.074   0.078   0.061   0.083  -0.090  -0.002  -0.002   0.002  -0.061   0.064  -0.019  -0.025
  0.000   0.346  -0.001  -0.074  -0.150   0.135   0.083   0.164  -0.151  -0.002  -0.004   0.004  -0.037   0.049   0.040  -0.072
 -0.001  -0.332   0.001   0.078   0.135  -0.160  -0.090  -0.150   0.179   0.002   0.004  -0.005   0.074  -0.033   0.037   0.094
 -0.000  -0.201   0.001   0.061   0.083  -0.090  -0.066  -0.094   0.102   0.002   0.003  -0.003   0.066  -0.070   0.021   0.028
 -0.000  -0.377   0.001   0.083   0.164  -0.150  -0.094  -0.179   0.168   0.003   0.005  -0.005   0.040  -0.054  -0.043   0.079
  0.001   0.362  -0.001  -0.090  -0.151   0.179   0.102   0.168  -0.199  -0.003  -0.005   0.006  -0.081   0.036  -0.040  -0.102
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.005  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.134  -0.001  -0.061  -0.037   0.074   0.066   0.040  -0.081  -0.002  -0.001   0.003  -0.017   0.016  -0.002  -0.021
 -0.000  -0.105   0.001   0.064   0.049  -0.033  -0.070  -0.054   0.036   0.002   0.002  -0.001   0.016  -0.008   0.003   0.018
  0.000   0.026  -0.000  -0.019   0.040   0.037   0.021  -0.043  -0.040  -0.001   0.002   0.001  -0.002   0.003   0.006  -0.002
  0.000   0.139  -0.001  -0.025  -0.072   0.094   0.028   0.079  -0.102  -0.001  -0.003   0.004  -0.021   0.018  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.024  -0.070  -0.002  -0.026   0.077  -0.000   0.001  -0.003   0.012  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.005   0.004   0.000   0.000  -0.000  -0.005  -0.001  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.008   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000  -0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.003  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.005
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2536: real time      0.2542
    STRESS:  cpu time      2.6783: real time      2.6847
    FORCOR:  cpu time      0.4735: real time      0.4749
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.87037  1030.87037  1030.87037
  Ewald    1633.36815  1809.06371 -9324.27557  -260.83797  -787.42048 -1758.08772
  Hartree 24395.09914 24544.30875 14955.36953  -232.25900  -756.25853 -1622.95975
  E(xc)   -4579.18113 -4579.78218 -4579.52507     0.45485     0.01415     0.24435
  Local  -41458.31477-41774.71521-21050.84061   479.86297  1546.29761  3377.05835
  n-local   431.45522   437.50007   423.32343    -3.35238    -0.74565    -3.04823
  augment  3756.90654  3755.28982  3756.31742     2.58944    -0.49328     1.28967
  Kinetic 14790.54708 14777.80102 14788.00894    13.64910    -1.25026     5.37789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.75060     0.33636    -0.75156     0.10702     0.14356    -0.12543
  in kB       0.54159     0.24269    -0.54228     0.07722     0.10358    -0.09050
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.49
      direct lattice vectors                 reciprocal lattice vectors
    13.865811135  0.037143059  0.071263111     0.072012110  0.041342841 -0.000588225
    -6.902229385 12.022481161 -0.000989234    -0.000220961  0.083050626 -0.000293990
     0.081487840  0.047298192 13.300264021    -0.000385859 -0.000215339  0.075189607

  length of vectors
    13.866044009 13.862929876 13.300597746     0.083038066  0.083051440  0.075190906


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.223E+03 -.215E+03 0.284E+03   -.227E+03 0.217E+03 -.275E+03   0.396E+01 -.194E+01 -.873E+01
   0.191E+02 -.175E+03 -.322E+03   -.857E+01 0.176E+03 0.321E+03   -.105E+02 -.958E+00 0.471E+00
   -.450E+02 -.334E+03 -.356E+03   0.494E+02 0.343E+03 0.358E+03   -.449E+01 -.818E+01 -.186E+01
   -.244E+03 0.275E+02 -.309E+03   0.239E+03 -.357E+02 0.311E+03   0.583E+01 0.822E+01 -.257E+01
   -.367E+03 0.111E+03 -.429E+03   0.356E+03 -.111E+03 0.427E+03   0.113E+02 0.434E+00 0.134E+01
   0.269E+03 -.164E+02 0.232E+03   -.278E+03 0.166E+02 -.235E+03   0.932E+01 -.266E+00 0.272E+01
   0.361E+03 -.283E+03 0.349E+03   -.370E+03 0.283E+03 -.351E+03   0.880E+01 -.374E+00 0.121E+01
   0.188E+03 0.247E+03 0.262E+03   -.182E+03 -.237E+03 -.259E+03   -.597E+01 -.971E+01 -.314E+01
   -.125E+03 0.561E+03 0.363E+03   0.128E+03 -.555E+03 -.361E+03   -.277E+01 -.536E+01 -.202E+01
   -.186E+03 -.196E+03 -.155E+03   0.181E+03 0.204E+03 0.156E+03   0.567E+01 -.800E+01 -.979E+00
   0.255E+03 0.733E+02 -.236E+03   -.252E+03 -.735E+02 0.239E+03   -.389E+01 0.192E+00 -.263E+01
   -.883E+02 -.286E+03 0.185E+03   0.930E+02 0.282E+03 -.188E+03   -.476E+01 0.408E+01 0.341E+01
   0.355E+03 0.226E+02 -.308E+03   -.354E+03 -.282E+02 0.312E+03   -.115E+01 0.567E+01 -.334E+01
   0.651E+02 -.172E+03 0.201E+03   -.768E+02 0.173E+03 -.205E+03   0.116E+02 -.748E+00 0.399E+01
   -.459E+03 -.277E+03 0.315E+03   0.471E+03 0.275E+03 -.321E+03   -.117E+02 0.173E+01 0.629E+01
   0.147E+03 -.122E+03 0.237E+03   -.158E+03 0.126E+03 -.241E+03   0.103E+02 -.430E+01 0.458E+01
   0.406E+03 -.422E+02 0.333E+03   -.407E+03 0.477E+02 -.335E+03   0.145E+01 -.559E+01 0.223E+01
   0.193E+03 -.797E+02 -.979E+02   -.196E+03 0.744E+02 0.102E+03   0.367E+01 0.534E+01 -.371E+01
   -.986E+02 0.223E+03 -.137E+03   0.973E+02 -.220E+03 0.137E+03   0.132E+01 -.338E+01 -.106E+00
   -.180E+00 -.191E+03 -.251E+03   0.239E+01 0.200E+03 0.257E+03   -.221E+01 -.986E+01 -.611E+01
   0.109E+03 0.176E+03 0.188E+03   -.108E+03 -.176E+03 -.188E+03   -.113E+01 0.449E+00 0.152E-01
   -.220E+03 0.245E+02 0.132E+03   0.219E+03 -.200E+02 -.133E+03   0.108E+01 -.447E+01 0.673E+00
   -.239E+02 -.295E+03 -.326E+03   0.246E+02 0.306E+03 0.332E+03   -.683E+00 -.107E+02 -.578E+01
   -.106E+02 0.123E+03 0.867E+02   0.962E+01 -.117E+03 -.831E+02   0.100E+01 -.652E+01 -.375E+01
   -.101E+03 -.686E+01 -.725E+02   0.990E+02 0.103E+02 0.694E+02   0.177E+01 -.363E+01 0.315E+01
   -.154E+02 -.714E+02 0.738E+02   0.139E+02 0.730E+02 -.725E+02   0.155E+01 -.167E+01 -.129E+01
   0.621E+02 0.224E+03 0.110E+03   -.659E+02 -.223E+03 -.108E+03   0.397E+01 -.954E+00 -.143E+01
   -.343E+02 0.873E+02 0.953E+02   0.360E+02 -.821E+02 -.928E+02   -.181E+01 -.544E+01 -.257E+01
   -.102E+03 0.394E+02 -.110E+03   0.966E+02 -.369E+02 0.107E+03   0.534E+01 -.262E+01 0.318E+01
   -.169E+03 0.473E+02 -.142E+03   0.163E+03 -.433E+02 0.138E+03   0.547E+01 -.416E+01 0.350E+01
   0.893E+02 -.310E+01 0.982E+02   -.890E+02 0.278E+01 -.979E+02   -.272E+00 0.383E+00 -.347E+00
   -.152E+03 -.876E+01 0.464E+02   0.152E+03 0.561E+01 -.441E+02   0.139E+00 0.331E+01 -.243E+01
   0.111E+03 0.978E+02 -.101E+03   -.111E+03 -.999E+02 0.983E+02   0.342E+00 0.218E+01 0.239E+01
   0.575E+02 -.674E+02 -.883E+02   -.578E+02 0.684E+02 0.882E+02   0.332E+00 -.104E+01 0.127E+00
   0.130E+02 0.996E+02 -.595E+02   -.906E+01 -.990E+02 0.580E+02   -.413E+01 -.693E+00 0.150E+01
   -.174E+03 -.165E+03 0.119E+03   0.174E+03 0.160E+03 -.116E+03   0.313E+00 0.509E+01 -.337E+01
   0.139E+03 0.111E+03 -.101E+03   -.137E+03 -.113E+03 0.988E+02   -.271E+01 0.194E+01 0.195E+01
   -.153E+03 0.134E+03 -.297E+03   0.170E+03 -.117E+03 0.324E+03   -.162E+02 -.175E+02 -.265E+02
   0.103E+02 0.205E+03 -.376E+03   -.212E+01 -.200E+03 0.407E+03   -.818E+01 -.469E+01 -.312E+02
   0.110E+03 -.199E+03 -.288E+03   -.121E+03 0.214E+03 0.298E+03   0.102E+02 -.151E+02 -.942E+01
   -.143E+03 0.290E+01 0.309E+03   0.141E+03 0.244E+02 -.333E+03   0.221E+01 -.274E+02 0.246E+02
   0.206E+03 -.214E+03 0.351E+03   -.215E+03 0.233E+03 -.367E+03   0.914E+01 -.185E+02 0.161E+02
   0.984E+02 -.194E+03 -.421E+03   -.111E+03 0.210E+03 0.434E+03   0.131E+02 -.155E+02 -.132E+02
   -.170E+03 -.113E+02 0.297E+03   0.167E+03 0.376E+02 -.320E+03   0.339E+01 -.264E+02 0.235E+02
   -.867E+02 -.202E+03 -.196E+03   0.635E+02 0.218E+03 0.210E+03   0.233E+02 -.158E+02 -.141E+02
   0.144E+03 -.137E+03 0.183E+03   -.168E+03 0.128E+03 -.191E+03   0.251E+02 0.923E+01 0.839E+01
   -.138E+03 -.368E+02 0.514E+03   0.136E+03 0.513E+02 -.531E+03   0.215E+01 -.146E+02 0.176E+02
   0.162E+02 0.159E+03 -.369E+03   -.781E+01 -.148E+03 0.398E+03   -.841E+01 -.107E+02 -.289E+02
   0.276E+02 0.112E+03 0.409E+03   -.293E+02 -.915E+02 -.435E+03   0.168E+01 -.208E+02 0.268E+02
   0.453E+02 0.125E+03 -.315E+03   -.654E+02 -.109E+03 0.341E+03   0.202E+02 -.157E+02 -.253E+02
   -.152E+03 0.122E+03 0.301E+03   0.139E+03 -.123E+03 -.330E+03   0.129E+02 0.112E+01 0.294E+02
   0.359E+00 0.783E+02 -.372E+03   -.197E+02 -.609E+02 0.398E+03   0.195E+02 -.174E+02 -.262E+02
   0.749E+02 0.165E+03 0.324E+03   -.551E+02 -.170E+03 -.351E+03   -.199E+02 0.537E+01 0.270E+02
   0.195E+03 0.462E+02 -.273E+03   -.195E+03 -.684E+02 0.293E+03   -.475E-01 0.223E+02 -.200E+02
   -.158E+03 -.801E+02 0.404E+03   0.143E+03 0.791E+02 -.434E+03   0.145E+02 0.989E+00 0.299E+02
   -.260E+03 -.405E+03 0.111E+03   0.269E+03 0.425E+03 -.117E+03   -.957E+01 -.197E+02 0.623E+01
   0.628E+02 -.391E+03 0.468E+02   -.491E+02 0.410E+03 -.695E+02   -.138E+02 -.187E+02 0.227E+02
   0.341E+03 0.277E+02 -.927E+02   -.368E+03 -.765E+01 0.953E+02   0.271E+02 -.201E+02 -.270E+01
   -.218E+03 0.284E+03 0.370E+01   0.239E+03 -.316E+03 -.854E+01   -.209E+02 0.323E+02 0.485E+01
   -.122E+03 -.493E+03 0.648E+01   0.126E+03 0.518E+03 -.893E+01   -.323E+01 -.252E+02 0.249E+01
   0.489E+03 -.135E+03 -.106E+03   -.513E+03 0.148E+03 0.112E+03   0.237E+02 -.128E+02 -.644E+01
   -.196E+03 0.243E+03 0.120E+02   0.216E+03 -.274E+03 -.165E+02   -.205E+02 0.313E+02 0.454E+01
   0.475E+03 -.180E+03 0.215E+02   -.499E+03 0.190E+03 -.191E+02   0.243E+02 -.102E+02 -.240E+01
   -.156E+03 0.389E+03 -.223E+02   0.155E+03 -.424E+03 0.167E+02   0.970E+00 0.358E+02 0.553E+01
   0.211E+03 -.401E+03 -.154E+02   -.222E+03 0.420E+03 0.156E+02   0.104E+02 -.187E+02 -.192E+00
   -.442E+03 0.619E+02 -.155E+03   0.466E+03 -.681E+02 0.165E+03   -.242E+02 0.622E+01 -.105E+02
   0.298E+03 -.244E+03 0.383E+02   -.295E+03 0.276E+03 -.286E+02   -.344E+01 -.318E+02 -.973E+01
   0.200E+03 -.379E+03 -.236E+02   -.211E+03 0.398E+03 0.248E+02   0.117E+02 -.190E+02 -.123E+01
   -.338E+03 -.126E+03 -.615E+02   0.371E+03 0.133E+03 0.788E+02   -.331E+02 -.711E+01 -.174E+02
   -.432E+03 0.104E+03 -.214E+03   0.462E+03 -.917E+02 0.221E+03   -.304E+02 -.128E+02 -.736E+01
   0.190E+03 0.398E+03 0.176E+03   -.219E+03 -.418E+03 -.185E+03   0.285E+02 0.192E+02 0.881E+01
   0.208E+03 0.292E+03 0.112E+03   -.241E+03 -.304E+03 -.116E+03   0.324E+02 0.113E+02 0.457E+01
   0.382E+02 0.429E+03 0.188E+03   -.621E+02 -.449E+03 -.194E+03   0.240E+02 0.207E+02 0.620E+01
   -.587E+02 -.947E+02 -.352E+03   0.375E+02 0.990E+02 0.379E+03   0.213E+02 -.423E+01 -.267E+02
   -.102E+03 -.115E+03 -.494E+03   0.114E+03 0.119E+03 0.520E+03   -.112E+02 -.415E+01 -.266E+02
   0.197E+03 0.596E+02 -.351E+03   -.196E+03 -.826E+02 0.379E+03   -.116E+01 0.231E+02 -.277E+02
   0.166E+03 0.277E+03 0.264E+03   -.153E+03 -.296E+03 -.280E+03   -.135E+02 0.196E+02 0.165E+02
   -.164E+03 -.129E+03 0.301E+03   0.184E+03 0.117E+03 -.328E+03   -.198E+02 0.125E+02 0.264E+02
   0.243E+03 0.795E+02 -.370E+03   -.242E+03 -.103E+03 0.397E+03   -.108E+01 0.236E+02 -.277E+02
   0.587E+02 0.144E+03 0.284E+03   -.374E+02 -.154E+03 -.303E+03   -.214E+02 0.108E+02 0.191E+02
   0.110E+03 0.206E+02 -.310E+03   -.107E+03 -.427E+02 0.336E+03   -.232E+01 0.221E+02 -.261E+02
   -.119E+03 -.632E+01 0.300E+03   0.113E+03 0.297E+02 -.323E+03   0.544E+01 -.234E+02 0.229E+02
   -.241E+03 -.238E+03 0.410E+03   0.261E+03 0.225E+03 -.438E+03   -.197E+02 0.136E+02 0.282E+02
   -.114E+03 -.109E+03 -.533E+03   0.124E+03 0.106E+03 0.557E+03   -.956E+01 0.284E+01 -.243E+02
   0.169E+03 0.434E+03 0.353E+03   -.159E+03 -.452E+03 -.374E+03   -.103E+02 0.186E+02 0.204E+02
   0.126E+03 0.702E+02 0.491E+03   -.130E+03 -.792E+02 -.517E+03   0.363E+01 0.903E+01 0.261E+02
   -.243E+03 -.426E+02 -.347E+03   0.249E+03 0.233E+02 0.371E+03   -.594E+01 0.194E+02 -.241E+02
   0.251E+03 -.265E+02 0.562E+03   -.257E+03 0.194E+02 -.587E+03   0.557E+01 0.714E+01 0.256E+02
   0.480E+02 -.891E+02 0.365E+03   -.627E+02 0.747E+02 -.393E+03   0.148E+02 0.144E+02 0.278E+02
   -.925E+02 0.124E+03 -.245E+03   0.112E+03 -.109E+03 0.261E+03   -.193E+02 -.153E+02 -.162E+02
   -.356E+03 0.204E+01 -.387E+03   0.366E+03 -.207E+02 0.411E+03   -.946E+01 0.187E+02 -.239E+02
   0.136E+02 -.389E+02 0.802E+02   -.866E+01 0.300E+02 -.570E+02   -.498E+01 0.900E+01 -.232E+02
   0.279E+02 -.901E+01 -.644E+01   -.223E+02 -.725E-01 0.336E+01   -.567E+01 0.913E+01 0.309E+01
   0.190E+03 0.234E+03 0.259E+02   -.205E+03 -.244E+03 0.294E-01   0.146E+02 0.967E+01 -.259E+02
   -.234E+03 -.706E+02 -.863E+02   0.242E+03 0.748E+02 0.593E+02   -.814E+01 -.425E+01 0.270E+02
   0.245E+03 0.286E+03 0.397E+02   -.253E+03 -.291E+03 -.138E+02   0.843E+01 0.442E+01 -.259E+02
   0.142E+03 0.167E+03 0.820E+02   -.153E+03 -.176E+03 -.580E+02   0.117E+02 0.864E+01 -.241E+02
   -.246E+03 -.278E+02 0.705E+02   0.267E+03 0.309E+02 -.506E+02   -.213E+02 -.310E+01 -.199E+02
   -.375E+03 -.629E+02 -.929E+02   0.383E+03 0.655E+02 0.653E+02   -.768E+01 -.260E+01 0.277E+02
   0.894E+02 -.167E+03 -.285E+02   -.854E+02 0.160E+03 0.297E+02   -.398E+01 0.692E+01 -.127E+01
   0.133E+03 0.501E+02 -.735E+02   -.124E+03 -.514E+02 0.471E+02   -.872E+01 0.131E+01 0.265E+02
   -.204E+03 0.261E+03 -.403E+02   0.218E+03 -.273E+03 0.418E+02   -.147E+02 0.118E+02 -.151E+01
   0.319E+03 0.416E+02 -.731E+02   -.319E+03 -.425E+02 0.475E+02   0.268E+00 0.989E+00 0.257E+02
   0.836E+02 0.238E+02 -.300E+02   -.811E+02 -.244E+02 0.478E+01   -.250E+01 0.511E+00 0.253E+02
   -.138E+03 0.247E+03 -.355E+02   0.146E+03 -.270E+03 0.140E+02   -.818E+01 0.224E+02 0.216E+02
   -.297E+03 0.386E+03 -.493E+02   0.310E+03 -.400E+03 0.502E+02   -.127E+02 0.149E+02 -.959E+00
   -.136E+03 -.117E+03 0.194E+02   0.135E+03 0.113E+03 0.740E+01   0.929E+00 0.335E+01 -.269E+02
   -.527E+02 -.120E+03 -.759E+02   0.522E+02 0.123E+03 0.538E+02   0.551E+00 -.267E+01 0.221E+02
   -.172E+03 -.261E+03 0.215E+02   0.172E+03 0.260E+03 0.728E+01   -.222E+00 0.166E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.826E+01 0.213E+02 0.689E+01   -.540E-12 0.909E-12 -.231E-12   0.857E+01 -.212E+02 -.698E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19326      3.81895      3.44690        -0.080639      0.029026      0.099383
     -1.51249     10.51874     10.46090        -0.028827      0.001144     -0.006446
      5.37641      6.66136      6.07874        -0.035174      0.014527      0.008470
      1.73963      5.46438     10.38657        -0.001545      0.004960     -0.025364
      8.54500      1.54668      6.09888         0.003371     -0.008957      0.010789
     -1.42613     10.74213      7.29453         0.007860     -0.021473      0.005543
      5.35860      6.62533      2.88876        -0.007289      0.008337     -0.002820
      1.53901      5.47816      7.26805        -0.006613      0.010946     -0.039331
      8.49880      1.38284      2.98598         0.014853      0.026245     -0.025016
     -1.41522      2.69110      1.58105         0.002734     -0.003536      0.033081
     -1.42950      5.42435     10.47124        -0.028378      0.026595      0.057819
      2.98014      8.21035      7.15534         0.014024     -0.003214      0.015080
      5.39915      1.53307      6.22046         0.008149     -0.001695     -0.000144
     10.85749      0.19986     11.75016        -0.056418      0.000354      0.003411
     10.01666      4.17742      2.78433        -0.030386      0.066232      0.018629
     -2.90952      8.12408      7.13339         0.019098      0.003231      0.011261
      4.10388      3.88565      2.80016        -0.019647     -0.024956      0.011370
      5.27387      9.39334      1.65547        -0.007709      0.055118      0.000004
     -3.67617     11.91099      1.52488        -0.012909      0.018304     -0.036031
      1.47928     10.82395     10.63408        -0.001988      0.017904      0.027094
      8.48318      9.31456     11.78329         0.016640     -0.041529      0.003935
      1.71227      2.75923     11.72394        -0.037605      0.008405      0.003273
      8.41548      6.71887      6.22719        -0.013138     -0.005228      0.003880
     -1.51311      5.34540      7.29181         0.006848     -0.002841      0.017916
      8.44785      9.31261      1.59628        -0.018840     -0.011371     -0.061748
     -3.78579     12.02560     11.67758         0.019361     -0.052203      0.002150
      5.47462      1.14643      2.99529         0.016954     -0.027554     -0.002537
      5.36588      9.45799     11.74168        -0.009568      0.019224     -0.024979
      3.10209      8.17682     10.40267        -0.008209     -0.002965     -0.037412
     10.10511      4.11055      6.03812        -0.024835      0.036029      0.038190
     -1.29933      2.65089     11.66419        -0.000137      0.040375      0.007218
      1.57678     10.90501      7.36644        -0.001409      0.003036     -0.003012
     -3.02807      7.97173     10.37976         0.034010     -0.007363     -0.019333
      1.61010      2.52936      1.66188         0.061178     -0.014694     -0.024636
     10.86858      0.11926      1.70463        -0.033722     -0.005793     -0.069490
      8.36104      6.72993      2.95814         0.041150     -0.002069     -0.047383
      3.79481      4.09560      6.02249        -0.008622     -0.003135      0.036773
     11.66792      1.25931      2.30263         0.049897      0.008010      0.031411
     -2.25427      9.16161     11.04275        -0.013890      0.012097     -0.004152
      0.21713      5.84696     10.65991        -0.000483     -0.004902      0.030783
     -1.93165      6.65687      6.69852         0.021059     -0.046342     -0.036784
      1.81296      6.96457      6.80411         0.005531      0.008486      0.000495
      7.07201      1.94302      6.49321        -0.016885     -0.036823     -0.019252
      4.89564     10.79028     11.22186         0.023423     -0.022605     -0.027094
      7.01090      9.66664      1.91312         0.008909     -0.016271      0.026658
     -4.84241     10.92750     11.51852         0.024293     -0.010424      0.020529
      8.78811      2.89983      2.52087         0.125737     -0.052439      0.000447
      4.53976      5.30335      6.61484         0.000510     -0.018976     -0.026038
      5.01999      2.44469      2.32683        -0.049454      0.007400      0.027921
      2.23889      9.23646     11.02841        -0.006061     -0.028527      0.025511
      0.16452     10.84985      6.75135        -0.014959      0.011435     -0.002077
      9.25947      5.17643      6.66586         0.007997      0.019419     -0.041855
      0.10508      2.58233     11.05491         0.011536      0.015667     -0.045881
      2.17059      1.15156      2.06341         0.019950      0.027163      0.027823
      6.96161      6.70359      2.33284        -0.011891      0.004767      0.013927
     11.50362      4.05783      2.04087         0.015765     -0.033112     -0.020059
     -2.58155     11.73172     10.75414        -0.007179     -0.012750      0.009145
     -1.93105      4.00402     11.32979         0.011735      0.025667     -0.016066
     -2.27550      4.15857      6.54888        -0.012430      0.002329     -0.015542
      4.49638      7.92826      6.44300        -0.020620      0.015997      0.037547
      4.84018      0.14843      7.04829         0.002156     -0.016541      0.017550
      4.57260      8.29448     11.00048        -0.008812     -0.005811      0.008337
      4.71086      8.00527      2.44873         0.030063      0.007963     -0.022342
     -2.16910     11.97997      2.39605        -0.048868     -0.010557     -0.075299
     -4.50518      7.96989      6.65017        -0.016781      0.001409     -0.004400
      2.35517      4.24063     11.17719         0.001508      0.010964      0.016768
      2.48182      3.63733      2.22853        -0.006464     -0.026828     -0.003711
      9.27235      0.08686     11.23207         0.002988      0.017287      0.000662
      8.95221      8.15409      2.54811        -0.006998      0.006684     -0.024808
      9.09260      0.25964      6.97245         0.016428     -0.018935      0.003267
      2.29388      4.31010      6.38199         0.037162     -0.013198      0.014737
     -4.50351      8.16345     10.72363         0.024853     -0.002722     -0.005325
      9.37650      0.28780      2.15056         0.002422      0.012991     -0.012227
      0.20689      2.66699      2.22373         0.032475      0.010845      0.037654
     -0.14638     10.72960     11.20200        -0.002726      0.008528     -0.017024
     -2.50700      6.69482     11.00824        -0.047516      0.016200      0.012737
     -0.03732      5.03917      6.98292         0.018884     -0.012634     -0.006161
      2.41757      9.81841      6.73368        -0.024193      0.050167      0.003690
      4.30058      2.83093      6.67489        -0.005246     -0.016260      0.022383
      6.80687      9.18932     11.36476         0.000499     -0.002831     -0.012107
      4.43590     10.80121      2.24417         0.001075      0.017051      0.013369
      2.58115      1.32979     11.21265        -0.004096      0.051013     -0.034969
      9.24822      5.70206      2.30519        -0.007973      0.021455      0.011512
      6.79894      6.60283      6.76173        -0.003518      0.002064      0.007859
      6.97133      0.91538      2.62275        -0.008413     -0.055054      0.027017
     -2.07200      9.50400      6.55702        -0.000411     -0.014790      0.006382
      2.67974      6.77305     10.83701        -0.022701      0.003017      0.019342
      4.73075      5.34801      2.18713         0.014816      0.002264     -0.008083
     11.71417      1.58166     11.13401         0.009388     -0.007659     -0.013628
     -4.47694     10.40345      1.84948         0.015808     -0.012392      0.003754
      9.64974      2.71143      6.50412         0.038007     -0.008411      0.007083
     -1.19589      2.47053     13.16803        -0.013694     -0.018666      0.010968
     -1.34339     10.41924      8.88157         0.012554      0.005079      0.007459
     -1.79522      5.17004      8.75724        -0.004748     -0.002752      0.024441
      3.22006      8.27489      8.91096        -0.050701     -0.012581     -0.000680
      5.28086      1.18660      4.48985         0.046971      0.026585      0.007355
      5.12203      9.28242     13.22236         0.020574     -0.007866      0.021826
     -3.27726     12.06402     13.11503        -0.054331     -0.004750     -0.008199
     10.22615      4.18504      4.54898         0.013179      0.002816      0.012765
      5.45836      6.48686      4.47831         0.018374     -0.015526     -0.024022
     -2.78842      7.99473      8.89775         0.015239      0.013298     -0.000851
      1.94826      5.23288      8.79234        -0.004853     -0.003279     -0.034586
      3.89637      4.00712      4.52834        -0.008751      0.009381     -0.002747
     10.91196      0.11892      0.19765         0.028313     -0.000262      0.004653
      8.60234      8.81569      0.16730        -0.021219      0.022740      0.006684
      8.79316      1.15302      4.55292        -0.021660     -0.000930     -0.023407
      1.51817     10.79852      8.86113         0.011524     -0.010592      0.010829
      1.60045      2.62922      0.14533         0.005568     -0.057439     -0.002147
      8.37783      6.68358      4.44585         0.008734      0.014782      0.008660
 -----------------------------------------------------------------------------------
    total drift:                                0.314095      0.048609     -0.086241


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38456529 eV

  energy  without entropy=    -1006.38456529  energy(sigma->0) =    -1006.38456529
 
 d Force = 0.1413222E-02[ 0.419E-03, 0.241E-02]  d Energy = 0.1424071E-02-0.108E-04
 d Force = 0.1013796E+02[ 0.102E+02, 0.101E+02]  d Ewald  = 0.1210408E+02-0.197E+01


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


    POTLOK:  cpu time      2.3585: real time      2.3641


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


 stress matrix after NEB project (eV)
      0.75060      0.10696     -0.12543
      0.10702      0.33636      0.14489
     -0.12514      0.14356     -0.75156
  FORCES: max atom, RMS     0.136235    0.042609
  FORCE total and by dimension    0.444849    0.125737
  Stress total and by dimension    1.156400    0.751558


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43095.88 KBytes
  max/ min on nodes  :       1483.81        918.37

    ORTHCH:  cpu time      0.1585: real time      0.1589
    POTLOK:  cpu time      2.2701: real time      2.2755
    EDDIAG:  cpu time      0.5259: real time      0.5271
     LOOP+:  cpu time    399.5457: real time    400.6030


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.6459: real time      2.6522
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6533: real time      2.6596

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) :-0.7375148E-03  (-0.2031417E-01)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662317 magnetization      -0.0343758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.45753745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32076083
  PAW double counting   =     84747.45325118   -92181.01837904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.80514821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38530275 eV

  energy without entropy =    -1006.38530275  energy(sigma->0) =    -1006.38530275


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




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


    TRIAL :  cpu time      3.0644: real time      3.0716
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0652: real time      3.0730

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.9071807E-03  (-0.9071817E-03)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662317 magnetization      -0.0343758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.45753745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32076083
  PAW double counting   =     84747.45325118   -92181.01837904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.80605539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38620994 eV

  energy without entropy =    -1006.38620994  energy(sigma->0) =    -1006.38620994


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




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


    TRIAL :  cpu time      3.1763: real time      3.1839
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1776: real time      3.1855

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.5099217E-04  (-0.5099113E-04)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662317 magnetization      -0.0343758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.45753745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32076083
  PAW double counting   =     84747.45325118   -92181.01837904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.80610638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38626093 eV

  energy without entropy =    -1006.38626093  energy(sigma->0) =    -1006.38626093


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1465: real time      3.1539
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1474: real time      3.1553

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.4370566E-05  (-0.4371828E-05)
 number of electron     771.0000017 magnetization      -1.0000000
 augmentation part      164.1662317 magnetization      -0.0343758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.45753745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32076083
  PAW double counting   =     84747.45325118   -92181.01837904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.80611075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38626530 eV

  energy without entropy =    -1006.38626530  energy(sigma->0) =    -1006.38626530


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2516: real time      3.2594
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      3.4021: real time      3.4102

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.8197967E-06  (-0.8193859E-06)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1617617 magnetization      -0.0342711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.45753745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32076083
  PAW double counting   =     84747.45325118   -92181.01837904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.80611157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38626612 eV

  energy without entropy =    -1006.38626612  energy(sigma->0) =    -1006.38626612


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4959: real time      0.4971
    SETDIJ:  cpu time      1.7716: real time      1.7758
    TRIAL :  cpu time      1.7241: real time      1.7285
    CORREC:  cpu time      3.2115: real time      3.2194
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3462: real time      7.3645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1653604E-03  (-0.1648061E-04)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626179 magnetization      -0.0342371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.29345454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33057953
  PAW double counting   =     84745.68124131   -92179.07428949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.15192751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38610076 eV

  energy without entropy =    -1006.38610076  energy(sigma->0) =    -1006.38610076


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4469
    SETDIJ:  cpu time      1.8501: real time      1.8545
    TRIAL :  cpu time      1.7130: real time      1.7173
    CORREC:  cpu time      3.2065: real time      3.2144
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3633: real time      7.3817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691259E-04  (-0.3369757E-04)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1627142 magnetization      -0.0341764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.37885169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33314366
  PAW double counting   =     84745.82113187   -92179.27509602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.00819542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38611767 eV

  energy without entropy =    -1006.38611767  energy(sigma->0) =    -1006.38611767


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8514: real time      1.8558
    TRIAL :  cpu time      1.7150: real time      1.7194
    CORREC:  cpu time      3.1825: real time      3.1905
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3476: real time      7.3659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3341056E-04  (-0.1071777E-04)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1631860 magnetization      -0.0341993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.28184583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32803011
  PAW double counting   =     84745.78796574   -92179.21296855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.12908249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38615108 eV

  energy without entropy =    -1006.38615108  energy(sigma->0) =    -1006.38615108


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.8786: real time      1.8830
    TRIAL :  cpu time      1.7302: real time      1.7346
    CORREC:  cpu time      3.2070: real time      3.2149
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.3944: real time      7.4125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7996467E-05  (-0.1972048E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1628759 magnetization      -0.0342176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.37728414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33134538
  PAW double counting   =     84745.93357246   -92179.40237451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.99316820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38615908 eV

  energy without entropy =    -1006.38615908  energy(sigma->0) =    -1006.38615908


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4510
    SETDIJ:  cpu time      1.8782: real time      1.8826
    TRIAL :  cpu time      1.7637: real time      1.7681
    CORREC:  cpu time      3.1876: real time      3.1954
    CHARGE:  cpu time      0.1432: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.4239: real time      7.4421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2247689E-06  (-0.1717339E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626224 magnetization      -0.0342283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.36483666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33077989
  PAW double counting   =     84745.92846063   -92179.37765380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.02465929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38615930 eV

  energy without entropy =    -1006.38615930  energy(sigma->0) =    -1006.38615930


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




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


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.8791: real time      1.8835
    TRIAL :  cpu time      1.7981: real time      1.8037
    CORREC:  cpu time      3.1786: real time      3.1864
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.4891: real time      7.5088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544264E-05  (-0.1079864E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1625610 magnetization      -0.0342292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.36735001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33074278
  PAW double counting   =     84745.93698800   -92179.37359213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03469943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38616085 eV

  energy without entropy =    -1006.38616085  energy(sigma->0) =    -1006.38616085


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4519
    SETDIJ:  cpu time      1.8914: real time      1.8958
    TRIAL :  cpu time      1.7325: real time      1.7369
    CORREC:  cpu time      3.1352: real time      3.1429
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3497: real time      7.3698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3356254E-06  (-0.5657006E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1621315 magnetization      -0.0342389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.36952003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33076785
  PAW double counting   =     84745.94174015   -92179.37541825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03548082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38616118 eV

  energy without entropy =    -1006.38616118  energy(sigma->0) =    -1006.38616118


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4252: real time      0.4262
    SETDIJ:  cpu time      1.8734: real time      1.8778
    TRIAL :  cpu time      1.7842: real time      1.7887
    CORREC:  cpu time      3.2123: real time      3.2202
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.4436: real time      7.4618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7125171E-05  (-0.2544850E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1623002 magnetization      -0.0342363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.37848878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33060091
  PAW double counting   =     84745.96639427   -92179.37736404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.04906060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38616831 eV

  energy without entropy =    -1006.38616831  energy(sigma->0) =    -1006.38616831


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.8679: real time      1.8724
    TRIAL :  cpu time      1.7561: real time      1.7605
    CORREC:  cpu time      3.1821: real time      3.1899
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.3929: real time      7.4114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2815286E-05  (-0.1511723E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1623289 magnetization      -0.0342367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38134110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33061969
  PAW double counting   =     84745.97045043   -92179.39017731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03747277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617112 eV

  energy without entropy =    -1006.38617112  energy(sigma->0) =    -1006.38617112


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4408: real time      0.4419
    SETDIJ:  cpu time      1.8433: real time      1.8476
    TRIAL :  cpu time      1.7234: real time      1.7278
    CORREC:  cpu time      3.1596: real time      3.1674
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.3213: real time      7.3393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239750E-05  (-0.1416092E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1625202 magnetization      -0.0342318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.37855398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33048494
  PAW double counting   =     84745.96784687   -92179.38809574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03960439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617236 eV

  energy without entropy =    -1006.38617236  energy(sigma->0) =    -1006.38617236


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8593: real time      1.8637
    TRIAL :  cpu time      1.7221: real time      1.7265
    CORREC:  cpu time      3.1384: real time      3.1461
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3104: real time      7.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177570E-05  (-0.1897543E-05)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1627382 magnetization      -0.0342264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38268460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33049539
  PAW double counting   =     84745.97658722   -92179.40645141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.02587008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617354 eV

  energy without entropy =    -1006.38617354  energy(sigma->0) =    -1006.38617354


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.8656: real time      1.8700
    TRIAL :  cpu time      1.7193: real time      1.7237
    CORREC:  cpu time      3.1252: real time      3.1329
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.2803: real time      7.2986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1701032E-05  (-0.8677695E-06)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626951 magnetization      -0.0342264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38307897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33026032
  PAW double counting   =     84745.98358550   -92179.42281856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01587346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617524 eV

  energy without entropy =    -1006.38617524  energy(sigma->0) =    -1006.38617524


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4424
    SETDIJ:  cpu time      1.8526: real time      1.8570
    TRIAL :  cpu time      1.7644: real time      1.7689
    CORREC:  cpu time      3.1822: real time      3.1900
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.4084: real time      7.4269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5591282E-06  (-0.1766513E-06)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626723 magnetization      -0.0342262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38308803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33022672
  PAW double counting   =     84745.98467125   -92179.42153278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01820289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617580 eV

  energy without entropy =    -1006.38617580  energy(sigma->0) =    -1006.38617580


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8593: real time      1.8637
    TRIAL :  cpu time      1.7990: real time      1.8035
    CORREC:  cpu time      3.1587: real time      3.1665
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.4230: real time      7.4414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130247E-06  (-0.1417739E-06)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626586 magnetization      -0.0342261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38397320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33023553
  PAW double counting   =     84745.98671624   -92179.42248687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01841733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617569 eV

  energy without entropy =    -1006.38617569  energy(sigma->0) =    -1006.38617569


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4514
    SETDIJ:  cpu time      1.8412: real time      1.8455
    TRIAL :  cpu time      1.7207: real time      1.7251
    CORREC:  cpu time      3.1501: real time      3.1578
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3025: real time      7.3208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7334165E-07  (-0.1495442E-06)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626468 magnetization      -0.0342260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38428172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33022721
  PAW double counting   =     84745.98790534   -92179.42293588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01884050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617561 eV

  energy without entropy =    -1006.38617561  energy(sigma->0) =    -1006.38617561


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.8349: real time      1.8392
    TRIAL :  cpu time      1.7934: real time      1.7980
    CORREC:  cpu time      3.1523: real time      3.1600
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3652: real time      7.3836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5093170E-09  (-0.1264924E-06)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626383 magnetization      -0.0342259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38474290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33022062
  PAW double counting   =     84745.98934247   -92179.42374586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01899987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617561 eV

  energy without entropy =    -1006.38617561  energy(sigma->0) =    -1006.38617561


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4402
    SETDIJ:  cpu time      1.8414: real time      1.8457
    TRIAL :  cpu time      1.7728: real time      1.7773
    CORREC:  cpu time      3.2139: real time      3.2218
    EDDIAG:  cpu time      0.5348: real time      0.5360
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.9577: real time      7.9775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8003553E-09  (-0.9895675E-07)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626332 magnetization      -0.0342257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86817763
  Ewald energy   TEWEN  =     -5884.02326930
  -Hartree energ DENC   =    -63892.38506487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33021106
  PAW double counting   =     84745.99048037   -92179.42441516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01913694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38617561 eV

  energy without entropy =    -1006.38617561  energy(sigma->0) =    -1006.38617561


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


  average scaling for gradient   0.8894


 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 -86.5648       2 -52.8023       3 -52.0482       4 -52.4804       5 -53.3435
       6 -52.1410       7 -52.2689       8 -53.2031       9 -53.4766      10-104.5653
      11-105.3368      12-105.1093      13-105.1232      14-104.6969      15-105.0951
      16-104.4528      17-105.2088      18-105.5347      19-105.8077      20-104.5848
      21-106.0579      22-105.0355      23-104.4840      24 -85.6404      25 -85.5397
      26 -85.1188      27 -85.1123      28 -85.3676      29 -85.3975      30 -85.6426
      31 -84.2720      32 -85.0889      33 -84.9142      34 -84.3777      35 -84.8598
      36 -85.4115      37 -85.0837      38-124.8584      39-125.7481      40-124.0609
      41-125.3054      42-124.2440      43-124.2631      44-125.2061      45-125.5447
      46-125.4180      47-125.0527      48-125.5556      49-125.2360      50-125.1918
      51-125.5706      52-125.3213      53-124.5817      54-124.8364      55-125.8558
      56-122.6266      57-125.7701      58-124.6170      59-126.7715      60-123.5848
      61-123.6327      62-126.5683      63-123.8343      64-125.1658      65-122.3541
      66-123.7953      67-124.5658      68-122.4565      69-126.6485      70-125.8240
      71-125.7918      72-125.2195      73-125.7908      74-124.5454      75-123.8685
      76-124.9970      77-126.2324      78-125.0691      79-125.0510      80-125.5234
      81-125.0344      82-125.0680      83-125.3162      84-123.4952      85-125.9933
      86-123.5420      87-125.8100      88-123.8181      89-124.5232      90-125.5765
      91-126.2503      92-124.5821      93-124.7967      94-125.5012      95-125.3187
      96-125.1490      97-125.4504      98-125.3320      99-125.5058     100-124.5584
     101-124.9517     102-124.9972     103-125.1580     104-124.9706     105-125.6167
     106-125.4127     107-125.0707     108-124.7340     109-125.2653
 
 
 
 E-fermi :   1.2277     XC(G=0):  -6.8502     alpha+bet : -6.3333

 Fermi energy:         1.2277332421

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4276      1.00000
      2    -139.2906      1.00000
      3    -139.1474      1.00000
      4    -138.7378      1.00000
      5    -138.4210      1.00000
      6    -138.2054      1.00000
      7    -138.0744      1.00000
      8    -137.9825      1.00000
      9    -113.8668      1.00000
     10    -106.8830      1.00000
     11    -106.6330      1.00000
     12    -106.3591      1.00000
     13    -106.1596      1.00000
     14    -106.0314      1.00000
     15    -105.9472      1.00000
     16    -105.9335      1.00000
     17    -105.9194      1.00000
     18    -105.8587      1.00000
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    520       9.9143      0.00000
 Fermi energy:         1.2277332421

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4274      1.00000
      2    -139.2903      1.00000
      3    -139.1474      1.00000
      4    -138.7377      1.00000
      5    -138.4211      1.00000
      6    -138.2051      1.00000
      7    -138.0744      1.00000
      8    -137.9824      1.00000
      9    -113.9191      1.00000
     10    -106.8830      1.00000
     11    -106.6331      1.00000
     12    -106.3591      1.00000
     13    -106.1596      1.00000
     14    -106.0316      1.00000
     15    -105.9472      1.00000
     16    -105.9335      1.00000
     17    -105.9193      1.00000
     18    -105.8587      1.00000
     19    -105.5195      1.00000
     20    -105.4065      1.00000
     21    -105.3887      1.00000
     22    -105.3089      1.00000
     23    -105.2761      1.00000
     24     -93.6651      1.00000
     25     -93.6485      1.00000
     26     -93.6230      1.00000
     27     -93.5376      1.00000
     28     -93.5211      1.00000
     29     -93.4639      1.00000
     30     -93.4029      1.00000
     31     -93.3675      1.00000
     32     -93.3229      1.00000
     33     -92.9890      1.00000
     34     -92.9635      1.00000
     35     -92.9054      1.00000
     36     -92.6803      1.00000
     37     -92.6404      1.00000
     38     -92.5881      1.00000
     39     -92.4778      1.00000
     40     -92.4107      1.00000
     41     -92.3668      1.00000
     42     -92.3432      1.00000
     43     -92.2962      1.00000
     44     -92.2533      1.00000
     45     -92.2274      1.00000
     46     -92.1967      1.00000
     47     -92.1426      1.00000
     48     -69.8887      1.00000
     49     -69.8429      1.00000
     50     -69.7515      1.00000
     51     -66.6259      1.00000
     52     -66.6123      1.00000
     53     -66.5973      1.00000
     54     -66.3783      1.00000
     55     -66.3576      1.00000
     56     -66.3486      1.00000
     57     -66.1186      1.00000
     58     -66.0937      1.00000
     59     -66.0510      1.00000
     60     -65.9198      1.00000
     61     -65.8851      1.00000
     62     -65.8615      1.00000
     63     -65.7900      1.00000
     64     -65.7702      1.00000
     65     -65.7234      1.00000
     66     -65.7100      1.00000
     67     -65.7038      1.00000
     68     -65.6868      1.00000
     69     -65.6782      1.00000
     70     -65.6656      1.00000
     71     -65.6516      1.00000
     72     -65.6396      1.00000
     73     -65.6299      1.00000
     74     -65.6145      1.00000
     75     -65.5947      1.00000
     76     -65.5881      1.00000
     77     -65.5531      1.00000
     78     -65.2895      1.00000
     79     -65.2619      1.00000
     80     -65.1907      1.00000
     81     -65.1876      1.00000
     82     -65.1486      1.00000
     83     -65.1413      1.00000
     84     -65.1355      1.00000
     85     -65.0924      1.00000
     86     -65.0753      1.00000
     87     -65.0647      1.00000
     88     -65.0614      1.00000
     89     -65.0501      1.00000
     90     -65.0072      1.00000
     91     -64.9650      1.00000
     92     -64.9411      1.00000
     93     -25.4668      1.00000
     94     -25.3624      1.00000
     95     -25.2294      1.00000
     96     -24.5634      1.00000
     97     -24.5386      1.00000
     98     -24.5206      1.00000
     99     -24.4778      1.00000
    100     -24.3751      1.00000
    101     -24.2769      1.00000
    102     -24.2553      1.00000
    103     -24.1775      1.00000
    104     -24.0785      1.00000
    105     -23.7284      1.00000
    106     -23.6101      1.00000
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    108     -22.8953      1.00000
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    110     -22.7860      1.00000
    111     -22.7437      1.00000
    112     -22.6454      1.00000
    113     -22.6225      1.00000
    114     -22.4758      1.00000
    115     -22.4249      1.00000
    116     -22.3963      1.00000
    117     -22.3681      1.00000
    118     -22.2994      1.00000
    119     -22.2631      1.00000
    120     -22.2393      1.00000
    121     -22.1651      1.00000
    122     -22.1526      1.00000
    123     -22.1404      1.00000
    124     -22.0998      1.00000
    125     -22.0878      1.00000
    126     -22.0416      1.00000
    127     -21.9727      1.00000
    128     -21.9447      1.00000
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    130     -21.9164      1.00000
    131     -21.8896      1.00000
    132     -21.8647      1.00000
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    136     -21.7542      1.00000
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    140     -21.6250      1.00000
    141     -21.5443      1.00000
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    143     -21.4443      1.00000
    144     -21.3397      1.00000
    145     -21.3152      1.00000
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    147     -21.2348      1.00000
    148     -21.1830      1.00000
    149     -21.1306      1.00000
    150     -21.0788      1.00000
    151     -20.7147      1.00000
    152     -20.6804      1.00000
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    168     -12.7389      1.00000
    169     -12.5275      1.00000
    170     -12.3682      1.00000
    171     -12.2385      1.00000
    172     -11.6991      1.00000
    173     -11.5978      1.00000
    174     -11.5512      1.00000
    175     -11.4960      1.00000
    176     -11.2852      1.00000
    177     -11.1273      1.00000
    178     -10.9080      1.00000
    179     -10.7559      1.00000
    180     -10.5737      1.00000
    181     -10.4614      1.00000
    182     -10.4114      1.00000
    183     -10.1555      1.00000
    184     -10.1304      1.00000
    185     -10.0528      1.00000
    186     -10.0042      1.00000
    187      -9.9223      1.00000
    188      -9.8523      1.00000
    189      -9.7987      1.00000
    190      -9.7211      1.00000
    191      -9.6568      1.00000
    192      -9.6077      1.00000
    193      -9.5812      1.00000
    194      -9.4706      1.00000
    195      -9.4061      1.00000
    196      -9.3807      1.00000
    197      -9.3076      1.00000
    198      -9.1949      1.00000
    199      -9.1498      1.00000
    200      -9.1284      1.00000
    201      -9.0604      1.00000
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    203      -8.9905      1.00000
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    205      -8.8691      1.00000
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    207      -8.7331      1.00000
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    209      -8.6384      1.00000
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    212      -8.5349      1.00000
    213      -8.4761      1.00000
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    215      -8.3776      1.00000
    216      -8.3316      1.00000
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    219      -7.9234      1.00000
    220      -7.8811      1.00000
    221      -7.7122      1.00000
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    223      -7.6562      1.00000
    224      -7.5015      1.00000
    225      -7.3787      1.00000
    226      -7.3297      1.00000
    227      -7.2341      1.00000
    228      -7.1753      1.00000
    229      -6.9945      1.00000
    230      -6.9012      1.00000
    231      -6.8541      1.00000
    232      -6.8486      1.00000
    233      -6.8129      1.00000
    234      -6.7975      1.00000
    235      -6.7108      1.00000
    236      -6.6848      1.00000
    237      -6.6186      1.00000
    238      -6.5511      1.00000
    239      -6.5422      1.00000
    240      -6.5197      1.00000
    241      -6.4993      1.00000
    242      -6.4320      1.00000
    243      -6.4133      1.00000
    244      -6.3723      1.00000
    245      -6.3542      1.00000
    246      -6.3336      1.00000
    247      -6.3122      1.00000
    248      -6.2862      1.00000
    249      -6.2735      1.00000
    250      -6.2571      1.00000
    251      -6.2387      1.00000
    252      -6.2158      1.00000
    253      -6.1788      1.00000
    254      -6.1692      1.00000
    255      -6.1203      1.00000
    256      -6.1028      1.00000
    257      -6.0798      1.00000
    258      -6.0267      1.00000
    259      -5.9981      1.00000
    260      -5.9657      1.00000
    261      -5.9313      1.00000
    262      -5.8917      1.00000
    263      -5.8422      1.00000
    264      -5.7691      1.00000
    265      -5.7346      1.00000
    266      -5.6987      1.00000
    267      -5.6477      1.00000
    268      -5.6424      1.00000
    269      -5.6072      1.00000
    270      -5.5533      1.00000
    271      -5.5303      1.00000
    272      -5.4644      1.00000
    273      -5.4211      1.00000
    274      -5.3976      1.00000
    275      -5.3755      1.00000
    276      -5.2651      1.00000
    277      -5.2359      1.00000
    278      -5.2169      1.00000
    279      -5.1985      1.00000
    280      -5.1937      1.00000
    281      -5.1561      1.00000
    282      -5.1364      1.00000
    283      -5.1285      1.00000
    284      -5.1080      1.00000
    285      -5.0486      1.00000
    286      -5.0133      1.00000
    287      -4.9902      1.00000
    288      -4.9819      1.00000
    289      -4.9436      1.00000
    290      -4.9219      1.00000
    291      -4.8901      1.00000
    292      -4.8643      1.00000
    293      -4.8536      1.00000
    294      -4.7972      1.00000
    295      -4.7870      1.00000
    296      -4.7656      1.00000
    297      -4.7293      1.00000
    298      -4.7177      1.00000
    299      -4.6607      1.00000
    300      -4.6476      1.00000
    301      -4.6123      1.00000
    302      -4.5883      1.00000
    303      -4.5677      1.00000
    304      -4.5463      1.00000
    305      -4.4993      1.00000
    306      -4.4919      1.00000
    307      -4.4627      1.00000
    308      -4.4554      1.00000
    309      -4.4218      1.00000
    310      -4.3890      1.00000
    311      -4.3740      1.00000
    312      -4.3634      1.00000
    313      -4.3454      1.00000
    314      -4.3237      1.00000
    315      -4.2944      1.00000
    316      -4.2811      1.00000
    317      -4.2178      1.00000
    318      -4.1977      1.00000
    319      -4.1369      1.00000
    320      -4.1121      1.00000
    321      -4.1071      1.00000
    322      -4.0766      1.00000
    323      -4.0565      1.00000
    324      -4.0397      1.00000
    325      -4.0156      1.00000
    326      -4.0060      1.00000
    327      -3.9893      1.00000
    328      -3.9531      1.00000
    329      -3.9127      1.00000
    330      -3.9022      1.00000
    331      -3.8986      1.00000
    332      -3.8815      1.00000
    333      -3.8656      1.00000
    334      -3.8516      1.00000
    335      -3.8210      1.00000
    336      -3.7936      1.00000
    337      -3.7880      1.00000
    338      -3.7531      1.00000
    339      -3.7312      1.00000
    340      -3.7195      1.00000
    341      -3.6755      1.00000
    342      -3.6588      1.00000
    343      -3.6357      1.00000
    344      -3.6048      1.00000
    345      -3.5917      1.00000
    346      -3.5197      1.00000
    347      -3.5062      1.00000
    348      -3.4702      1.00000
    349      -3.4493      1.00000
    350      -3.4104      1.00000
    351      -3.3948      1.00000
    352      -3.3702      1.00000
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    354      -3.3105      1.00000
    355      -3.2970      1.00000
    356      -3.2273      1.00000
    357      -3.1938      1.00000
    358      -3.1756      1.00000
    359      -3.1326      1.00000
    360      -3.1122      1.00000
    361      -3.0669      1.00000
    362      -3.0435      1.00000
    363      -3.0055      1.00000
    364      -2.9581      1.00000
    365      -2.9463      1.00000
    366      -2.9410      1.00000
    367      -2.8977      1.00000
    368      -2.8362      1.00000
    369      -2.8215      1.00000
    370      -2.7598      1.00000
    371      -2.7146      1.00000
    372      -2.6565      1.00000
    373      -2.5453      1.00000
    374      -2.4399      1.00000
    375      -2.3895      1.00000
    376      -2.2450      1.00000
    377      -2.1754      1.00000
    378      -2.1069      1.00000
    379      -2.0162      1.00000
    380      -1.9049      1.00000
    381      -0.5936      1.00000
    382      -0.5314      1.00000
    383      -0.4753      1.00000
    384      -0.3826      1.00000
    385      -0.3380      1.00000
    386       0.9974      1.00000
    387       3.7113      0.00000
    388       4.3122      0.00000
    389       4.5080      0.00000
    390       4.6445      0.00000
    391       4.8991      0.00000
    392       5.0288      0.00000
    393       5.0525      0.00000
    394       5.1119      0.00000
    395       5.3799      0.00000
    396       5.4628      0.00000
    397       5.5178      0.00000
    398       5.7500      0.00000
    399       5.8231      0.00000
    400       5.8818      0.00000
    401       5.9414      0.00000
    402       5.9954      0.00000
    403       6.0118      0.00000
    404       6.0218      0.00000
    405       6.0408      0.00000
    406       6.0959      0.00000
    407       6.2043      0.00000
    408       6.2308      0.00000
    409       6.3317      0.00000
    410       6.4075      0.00000
    411       6.5133      0.00000
    412       6.6139      0.00000
    413       6.6612      0.00000
    414       6.7179      0.00000
    415       6.7556      0.00000
    416       6.8000      0.00000
    417       6.8319      0.00000
    418       6.8412      0.00000
    419       6.8891      0.00000
    420       6.8980      0.00000
    421       6.9462      0.00000
    422       6.9887      0.00000
    423       7.0136      0.00000
    424       7.0335      0.00000
    425       7.0806      0.00000
    426       7.1135      0.00000
    427       7.1157      0.00000
    428       7.1587      0.00000
    429       7.1902      0.00000
    430       7.1962      0.00000
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    432       7.2792      0.00000
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    454       7.8968      0.00000
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    459       8.0106      0.00000
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    478       8.5199      0.00000
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    480       8.5683      0.00000
    481       8.6440      0.00000
    482       8.6909      0.00000
    483       8.7189      0.00000
    484       8.7452      0.00000
    485       8.7575      0.00000
    486       8.7962      0.00000
    487       8.7962      0.00000
    488       8.8389      0.00000
    489       8.9215      0.00000
    490       8.9373      0.00000
    491       8.9696      0.00000
    492       8.9929      0.00000
    493       9.0338      0.00000
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    496       9.1396      0.00000
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    500       9.2266      0.00000
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    505       9.3842      0.00000
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    508       9.4666      0.00000
    509       9.4834      0.00000
    510       9.5390      0.00000
    511       9.5872      0.00000
    512       9.6165      0.00000
    513       9.6423      0.00000
    514       9.6827      0.00000
    515       9.7190      0.00000
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    517       9.8208      0.00000
    518       9.8355      0.00000
    519       9.8689      0.00000
    520       9.9090      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
-79.911  16.023 -16.307  -0.014   0.020   0.015  -0.013   0.016
 16.023   3.749  -6.498   0.003  -0.006  -0.003   0.003  -0.004
-16.307  -6.498  15.854  -0.020  -0.022   0.032  -0.011  -0.012
 -0.014   0.003  -0.020 -73.196   0.009  -0.006 -63.825   0.012
  0.020  -0.006  -0.022   0.009 -73.127   0.005   0.012 -63.764
  0.015  -0.003   0.032  -0.006   0.005 -73.176  -0.012  -0.002
 -0.013   0.003  -0.011 -63.825   0.012  -0.012 -55.704   0.014
  0.016  -0.004  -0.012   0.012 -63.764  -0.002   0.014 -55.650
  0.015  -0.003   0.017  -0.012  -0.002 -63.800  -0.015  -0.007
 -0.017  -0.001   0.029   8.607  -0.039   0.056   5.046  -0.044
  0.011   0.002   0.030  -0.039   8.614   0.064  -0.044   5.049
  0.022   0.003  -0.045   0.056   0.064   8.543   0.064   0.072
 -0.011  -0.031   0.036  -0.002   0.008  -0.018  -0.004   0.008
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.029  -0.003
  0.036  -0.010   0.008   0.001   0.045  -0.001   0.001   0.041
  0.001  -0.034   0.039   0.008  -0.001   0.020   0.008  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.003  -0.012  -0.005
 -0.040   0.015   0.073  -0.003  -0.005   0.009  -0.003  -0.004
  0.023  -0.010  -0.046  -0.023   0.007  -0.005  -0.020   0.007
 -0.043   0.007   0.026  -0.001  -0.029   0.001  -0.002  -0.024
 -0.053   0.017   0.077  -0.005  -0.005  -0.018  -0.004  -0.005
  0.018  -0.008  -0.040  -0.001   0.003  -0.004  -0.001   0.002
  0.086   0.041  -0.017   0.029   0.005  -0.016   0.028   0.004
 -0.057  -0.029   0.012  -0.007  -0.021   0.005  -0.008  -0.021
  0.042   0.007  -0.000   0.009  -0.008  -0.014   0.009  -0.011
  0.099   0.044  -0.019   0.005   0.031  -0.011   0.004   0.031
 -0.047  -0.024   0.011   0.021  -0.002   0.027   0.022  -0.001
 -0.007  -0.002   0.012   0.017   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.024   0.023  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.013  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.019  -0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.014  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.017   0.000   0.012   0.012   0.000
  0.015   0.006   0.006  -0.033  -0.021   0.049  -0.035  -0.020
 -0.007   0.002  -0.005   0.034   0.044  -0.051   0.039   0.049
 -0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.008  -0.002  -0.006   0.024  -0.001  -0.032   0.026   0.002
  0.002   0.002   0.002   0.002   0.021  -0.016   0.000   0.028
  0.005  -0.000   0.003   0.001  -0.025   0.029   0.005  -0.028
 -0.002  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.949  16.047 -16.296  -0.005   0.029   0.001  -0.004   0.027
 16.047   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.296  -6.572  15.433   0.001   0.011  -0.004   0.001   0.001
 -0.005  -0.003   0.001 -73.261   0.035  -0.029 -63.873   0.030
  0.029  -0.010   0.011   0.035 -73.169  -0.008   0.030 -63.794
  0.001   0.005  -0.004  -0.029  -0.008 -73.194  -0.026  -0.008
 -0.004  -0.003   0.001 -63.873   0.030  -0.026 -55.743   0.025
  0.027  -0.011   0.001   0.030 -63.794  -0.008   0.025 -55.675
  0.001   0.006  -0.001  -0.026  -0.008 -63.815  -0.022  -0.007
  0.010   0.008  -0.013   8.588   0.016  -0.009   5.019   0.010
  0.047   0.013  -0.053   0.016   8.619   0.003   0.010   5.045
 -0.022  -0.013   0.029  -0.009   0.003   8.612  -0.003   0.008
 -0.034   0.002  -0.027  -0.005  -0.000  -0.005  -0.004   0.001
  0.039  -0.006   0.023   0.034   0.001  -0.000   0.029  -0.000
  0.036  -0.004  -0.004   0.001   0.039   0.002   0.001   0.034
 -0.012  -0.003  -0.022  -0.000  -0.006   0.034   0.001  -0.004
  0.038  -0.004   0.018  -0.003  -0.000  -0.004  -0.005  -0.001
  0.012  -0.008   0.051   0.010   0.008  -0.014   0.010   0.005
 -0.024   0.008  -0.033  -0.033  -0.005   0.008  -0.031  -0.005
 -0.036   0.002   0.017   0.001  -0.028  -0.006   0.001  -0.029
 -0.010  -0.005   0.053   0.008   0.011  -0.042   0.005   0.010
 -0.023   0.006  -0.032  -0.007  -0.005   0.012  -0.004  -0.003
  0.002   0.022  -0.013  -0.015  -0.013   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.013   0.030   0.010
  0.028   0.003   0.004  -0.004   0.021   0.011  -0.004   0.018
  0.023   0.023  -0.013  -0.013  -0.017   0.047  -0.013  -0.017
  0.011  -0.014   0.011   0.014   0.008  -0.021   0.014   0.008
 -0.010  -0.002   0.026   0.003  -0.001  -0.004   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.018  -0.002   0.005   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.003
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.006  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.001   0.000   0.000  -0.018  -0.019  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.030   0.003   0.005  -0.026
  0.002   0.001  -0.002  -0.010   0.010  -0.007  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.200  -0.001  -0.005  -0.189   0.049   0.005   0.202  -0.052  -0.001  -0.006   0.003   0.158  -0.107   0.017   0.167
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.005   0.001   2.274   0.184  -0.270  -0.311  -0.197   0.289   0.010   0.005  -0.007   0.000  -0.034   0.011   0.046
  0.001  -0.189   0.002   0.184   2.305  -0.301  -0.197  -0.341   0.322   0.005   0.011  -0.008   0.039  -0.012   0.031   0.013
  0.001   0.049  -0.002  -0.270  -0.301   2.611   0.289   0.322  -0.672  -0.007  -0.008   0.019  -0.123   0.041  -0.036  -0.101
  0.001   0.005  -0.001  -0.311  -0.197   0.289   0.355   0.211  -0.309  -0.009  -0.006   0.008  -0.000   0.036  -0.012  -0.050
 -0.001   0.202  -0.002  -0.197  -0.341   0.322   0.211   0.384  -0.344  -0.006  -0.010   0.009  -0.042   0.013  -0.035  -0.014
 -0.001  -0.052   0.002   0.289   0.322  -0.672  -0.309  -0.344   0.741   0.008   0.009  -0.019   0.133  -0.044   0.039   0.110
  0.000  -0.001   0.000   0.010   0.005  -0.007  -0.009  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.006  -0.010   0.009   0.000   0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.019   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.158  -0.000   0.000   0.039  -0.123  -0.000  -0.042   0.133  -0.000   0.001  -0.004   1.972   0.020  -0.001  -0.026
 -0.000  -0.107   0.000  -0.034  -0.012   0.041   0.036   0.013  -0.044  -0.000  -0.000   0.002   0.020   1.988   0.002   0.023
  0.000   0.017  -0.000   0.011   0.031  -0.036  -0.012  -0.035   0.039   0.000   0.002  -0.001  -0.001   0.002   1.997  -0.007
  0.001   0.167  -0.000   0.046   0.013  -0.101  -0.050  -0.014   0.110   0.002  -0.000  -0.003  -0.026   0.023  -0.007   1.971
 -0.000  -0.097   0.000  -0.103  -0.021   0.036   0.112   0.023  -0.039  -0.004  -0.001   0.001   0.016  -0.017  -0.001   0.022
  0.000  -0.014  -0.000  -0.023  -0.018   0.037   0.025   0.019  -0.040  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.015  -0.017  -0.017  -0.017   0.019   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.015   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.002
  0.001  -0.015  -0.000  -0.017  -0.022   0.036   0.018   0.024  -0.039  -0.000  -0.001   0.001  -0.000  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.008   0.010  -0.020  -0.008  -0.011   0.022   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.004  -0.002   0.005   0.004   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.003   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.012  -0.010   0.020   0.010   0.010  -0.017  -0.000  -0.000   0.000   0.005  -0.000  -0.004   0.001
 -0.001   0.002   0.000   0.014   0.015  -0.019  -0.011  -0.012   0.017   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.002   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.011  -0.016  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.004
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.009   0.014   0.004   0.007  -0.011  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.003  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.001   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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.736   0.001   0.184   0.346  -0.331  -0.201  -0.377   0.362   0.006   0.011  -0.010   0.134  -0.105   0.026   0.139
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.184  -0.000  -0.056  -0.073   0.078   0.061   0.083  -0.089  -0.002  -0.002   0.002  -0.061   0.064  -0.019  -0.025
  0.000   0.346  -0.001  -0.073  -0.150   0.134   0.083   0.164  -0.150  -0.002  -0.004   0.004  -0.037   0.049   0.040  -0.072
 -0.001  -0.331   0.001   0.078   0.134  -0.159  -0.089  -0.150   0.178   0.002   0.004  -0.005   0.074  -0.033   0.037   0.094
 -0.000  -0.201   0.001   0.061   0.083  -0.089  -0.066  -0.094   0.102   0.002   0.003  -0.003   0.066  -0.070   0.021   0.028
 -0.000  -0.377   0.001   0.083   0.164  -0.150  -0.094  -0.179   0.168   0.003   0.005  -0.005   0.040  -0.054  -0.043   0.079
  0.001   0.362  -0.001  -0.089  -0.150   0.178   0.102   0.168  -0.199  -0.003  -0.005   0.006  -0.080   0.035  -0.040  -0.102
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.005  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.134  -0.001  -0.061  -0.037   0.074   0.066   0.040  -0.080  -0.002  -0.001   0.003  -0.017   0.016  -0.002  -0.021
 -0.000  -0.105   0.001   0.064   0.049  -0.033  -0.070  -0.054   0.035   0.002   0.002  -0.001   0.016  -0.008   0.003   0.017
  0.000   0.026  -0.000  -0.019   0.040   0.037   0.021  -0.043  -0.040  -0.001   0.002   0.001  -0.002   0.003   0.006  -0.002
  0.000   0.139  -0.001  -0.025  -0.072   0.094   0.028   0.079  -0.102  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.024  -0.070  -0.002  -0.026   0.076  -0.000   0.001  -0.003   0.012  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.005   0.004   0.000   0.000  -0.000  -0.005  -0.001  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.008   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000  -0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.005
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.2580: real time      0.2586
    STRESS:  cpu time      2.5184: real time      2.5244
    FORCOR:  cpu time      0.3902: real time      0.3911
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.86818  1030.86818  1030.86818
  Ewald    1631.36915  1808.82881 -9324.57100  -261.16379  -787.10384 -1759.26037
  Hartree 24394.17310 24544.34674 14953.86554  -232.08824  -756.33889 -1623.49928
  E(xc)   -4579.18089 -4579.77993 -4579.52206     0.45612     0.01255     0.24663
  Local  -41455.33285-41774.39994-21048.84553   479.97121  1546.10416  3378.70554
  n-local   431.31114   437.37477   423.28235    -3.39287    -0.72356    -3.06520
  augment  3756.76421  3755.14581  3756.18812     2.58197    -0.49653     1.29464
  Kinetic 14790.64878 14777.92207 14788.11065    13.66764    -1.29228     5.44248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.62082     0.30651    -0.62375     0.03204     0.16160    -0.13555
  in kB       0.44794     0.22116    -0.45006     0.02312     0.11660    -0.09781
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.50
      direct lattice vectors                 reciprocal lattice vectors
    13.866685291  0.037250470  0.071095579     0.072007245  0.041341284 -0.000587734
    -6.902572683 12.022721800 -0.000820200    -0.000221585  0.083048603 -0.000294605
     0.081339291  0.047394131 13.299128196    -0.000384956 -0.000215884  0.075196023

  length of vectors
    13.866917579 13.863309482 13.299461382     0.083033069  0.083049421  0.075197318


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.223E+03 -.215E+03 0.283E+03   -.227E+03 0.217E+03 -.274E+03   0.399E+01 -.195E+01 -.876E+01
   0.190E+02 -.175E+03 -.322E+03   -.846E+01 0.176E+03 0.321E+03   -.105E+02 -.958E+00 0.481E+00
   -.450E+02 -.335E+03 -.356E+03   0.495E+02 0.343E+03 0.358E+03   -.450E+01 -.817E+01 -.186E+01
   -.244E+03 0.276E+02 -.309E+03   0.238E+03 -.358E+02 0.311E+03   0.582E+01 0.822E+01 -.259E+01
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 -----------------------------------------------------------------------------------------------
   -.795E+01 0.211E+02 0.717E+01   0.114E-12 -.739E-12 -.169E-12   0.831E+01 -.211E+02 -.719E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19355      3.81921      3.44781        -0.065664      0.024215      0.118910
     -1.51281     10.51906     10.46009        -0.016376      0.002149     -0.002082
      5.37642      6.66167      6.07838        -0.015431      0.010273      0.003037
      1.73957      5.46468     10.38558        -0.001017     -0.002005     -0.010124
      8.54548      1.54667      6.09843         0.005452     -0.008184      0.001644
     -1.42609     10.74219      7.29410         0.007698     -0.010131     -0.003314
      5.35890      6.62554      2.88851        -0.004530      0.010895     -0.012412
      1.53893      5.47836      7.26711        -0.004192      0.004154     -0.030903
      8.49943      1.38317      2.98540         0.012590      0.014862     -0.014019
     -1.41520      2.69110      1.58119         0.013639     -0.009079      0.036113
     -1.42998      5.42482     10.47102        -0.021676      0.034201      0.056897
      2.98024      8.21043      7.15490         0.000809      0.007820      0.007704
      5.39956      1.53308      6.21990         0.002437     -0.006753      0.002475
     10.85776      0.20018     11.74893        -0.033029      0.002983     -0.002131
     10.01696      4.17831      2.78407        -0.004952      0.045931      0.025591
     -2.90940      8.12451      7.13293         0.006687     -0.006692     -0.001796
      4.10399      3.88546      2.79995        -0.016226     -0.008597      0.005492
      5.27423      9.39410      1.65538        -0.007275      0.036349      0.003784
     -3.67633     11.91151      1.52468        -0.025856      0.011306     -0.025679
      1.47926     10.82453     10.63355        -0.002982      0.011171      0.022804
      8.48350      9.31465     11.78182         0.012420     -0.032818     -0.002716
      1.71190      2.75938     11.72298        -0.023782      0.008052     -0.000790
      8.41602      6.71905      6.22681        -0.014651      0.004004     -0.005724
     -1.51314      5.34558      7.29140         0.008341     -0.014241      0.008060
      8.44820      9.31292      1.59549        -0.015928      0.011986     -0.025339
     -3.78608     12.02562     11.67652        -0.005223     -0.002874     -0.013834
      5.47521      1.14619      2.99485         0.000034     -0.022968     -0.009969
      5.36596      9.45855     11.74030        -0.002748     -0.004732     -0.012138
      3.10191      8.17711     10.40157        -0.013323     -0.008574     -0.004288
     10.10542      4.11108      6.03795        -0.004297      0.012672      0.014221
     -1.29952      2.65148     11.66319         0.008897      0.020760      0.003724
      1.57690     10.90536      7.36585        -0.011120      0.010388      0.001486
     -3.02807      7.97201     10.37879         0.018308      0.004330     -0.009473
      1.61073      2.52920      1.66167         0.023189     -0.010921     -0.007292
     10.86920      0.11931      1.70374        -0.011281      0.008266     -0.017661
      8.36198      6.73017      2.95734         0.007175      0.018787     -0.011689
      3.79501      4.09567      6.02232        -0.005085     -0.012253      0.016480
     11.66915      1.25947      2.30261         0.039057     -0.011172      0.022449
     -2.25463      9.16205     11.04200        -0.013990      0.010856     -0.006112
      0.21697      5.84725     10.65956        -0.000124     -0.006961      0.029325
     -1.93154      6.65670      6.69757         0.018331     -0.041685     -0.036960
      1.81300      6.96472      6.80336         0.006338      0.012887     -0.001272
      7.07225      1.94275      6.49274        -0.008245     -0.039019     -0.021292
      4.89599     10.79049     11.22049         0.017683     -0.010283     -0.031144
      7.01142      9.66690      1.91324         0.011594     -0.017440      0.025658
     -4.84275     10.92781     11.51754         0.023526     -0.015715      0.020534
      8.78928      2.89970      2.52077         0.130235     -0.043774     -0.002225
      4.54005      5.30329      6.61413         0.005354     -0.012117     -0.023578
      5.02007      2.44485      2.32681        -0.047658     -0.006607      0.028964
      2.23882      9.23657     11.02797        -0.005517     -0.028435      0.021818
      0.16444     10.85041      6.75081        -0.011937      0.012642     -0.001876
      9.26001      5.17689      6.66511         0.001510      0.025383     -0.037437
      0.10515      2.58279     11.05361        -0.006950      0.017849     -0.046230
      2.17091      1.15190      2.06396         0.027601      0.016704      0.030142
      6.96204      6.70382      2.33271        -0.003878      0.005114      0.013161
     11.50450      4.05768      2.04040        -0.002477     -0.025783     -0.015042
     -2.58176     11.73200     10.75337        -0.007803     -0.011937      0.006522
     -1.93128      4.00454     11.32881         0.011303      0.019317     -0.013257
     -2.27584      4.15864      6.54844        -0.012613      0.006426     -0.013899
      4.49632      7.92859      6.44299        -0.013055      0.010844      0.034298
      4.84035      0.14832      7.04785         0.005071     -0.017796      0.017029
      4.57255      8.29472     10.99955        -0.009055     -0.003087      0.008907
      4.71137      8.00548      2.44829         0.032432      0.013954     -0.026379
     -2.16952     11.98003      2.39534        -0.036803      0.000627     -0.070689
     -4.50561      7.97009      6.64972        -0.003936      0.004537      0.000456
      2.35523      4.24093     11.17658        -0.003969      0.016414      0.013532
      2.48197      3.63727      2.22795         0.001990     -0.018086     -0.000730
      9.27293      0.08718     11.23108        -0.004449      0.017885     -0.001277
      8.95274      8.15437      2.54743        -0.006938      0.008959     -0.027424
      9.09343      0.25955      6.97183         0.012772     -0.012964      0.001121
      2.29435      4.31002      6.38175         0.031679     -0.011524      0.015791
     -4.50367      8.16386     10.72239         0.026955     -0.003575     -0.006735
      9.37725      0.28820      2.15007         0.003085      0.011259     -0.016864
      0.20732      2.66722      2.22396         0.037182      0.010503      0.032224
     -0.14648     10.73011     11.20112        -0.009045      0.008620     -0.018580
     -2.50769      6.69530     11.00760        -0.046567      0.010298      0.015442
     -0.03718      5.03914      6.98221         0.009880     -0.012723     -0.004361
      2.41740      9.81912      6.73306        -0.016436      0.034945      0.000600
      4.30090      2.83090      6.67444        -0.005859     -0.017064      0.025025
      6.80702      9.18960     11.36318         0.000513     -0.002227     -0.010050
      4.43619     10.80159      2.24413        -0.003252      0.026070      0.011733
      2.58111      1.33040     11.21096         0.007823      0.023924     -0.028345
      9.24884      5.70228      2.30508        -0.004773      0.019826      0.000231
      6.79935      6.60313      6.76132        -0.013333      0.002441      0.005241
      6.97175      0.91508      2.62239        -0.006975     -0.056227      0.026506
     -2.07200      9.50408      6.55642         0.002698     -0.010554      0.005965
      2.67958      6.77334     10.83656        -0.023558      0.007634      0.015006
      4.73135      5.34813      2.18687         0.009781     -0.005014     -0.009525
     11.71496      1.58197     11.13267         0.010543     -0.005140     -0.011353
     -4.47710     10.40360      1.84938         0.012163     -0.016699      0.000312
      9.65056      2.71150      6.50352         0.036607     -0.006092      0.007580
     -1.19612      2.47054     13.16703        -0.015662     -0.017516      0.003017
     -1.34332     10.41944      8.88095         0.012497      0.005391      0.009423
     -1.79529      5.17046      8.75686        -0.004451     -0.003804      0.023844
      3.21934      8.27502      8.91021        -0.051948     -0.011742     -0.011254
      5.28172      1.18665      4.48943         0.049131      0.026009      0.006565
      5.12251      9.28285     13.22135         0.022363     -0.006714      0.012037
     -3.27823     12.06469     13.11386        -0.054144     -0.005302     -0.001384
     10.22694      4.18533      4.54872         0.008750      0.004026      0.009877
      5.45882      6.48704      4.47779         0.017544     -0.014294     -0.013847
     -2.78821      7.99505      8.89702         0.016372      0.014039     -0.007645
      1.94814      5.23317      8.79139        -0.006008     -0.002737     -0.034628
      3.89648      4.00725      4.52798        -0.011022      0.010315      0.000157
     10.91320      0.11901      0.19745         0.027822     -0.000371     -0.016065
      8.60247      8.81644      0.16706        -0.019816      0.015311     -0.012178
      8.79349      1.15291      4.55226        -0.025932      0.002110     -0.019065
      1.51839     10.79870      8.86058         0.011501     -0.010350      0.011480
      1.60057      2.62819      0.14536         0.005911     -0.059472     -0.014313
      8.37844      6.68407      4.44545         0.011551      0.014157     -0.004004
 -----------------------------------------------------------------------------------
    total drift:                                0.358923      0.028887     -0.021634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38617561 eV

  energy  without entropy=    -1006.38617561  energy(sigma->0) =    -1006.38617561
 
 d Force = 0.1613465E-02[ 0.144E-02, 0.179E-02]  d Energy = 0.1610324E-02 0.314E-05
 d Force = 0.1560478E+01[ 0.156E+01, 0.156E+01]  d Ewald  = 0.2529164E+01-0.969E+00


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


    POTLOK:  cpu time      2.2714: real time      2.2768


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


 stress matrix after NEB project (eV)
      0.62082      0.03200     -0.13555
      0.03204      0.30651      0.16292
     -0.13526      0.16160     -0.62375
  FORCES: max atom, RMS     0.137977    0.036672
  FORCE total and by dimension    0.382871    0.130235
  Stress total and by dimension    0.979697    0.623752
 Conjugate gradient step on ions:
 trial-energy change:   -0.001610  1 .order   -0.001730   -0.001913   -0.001546
  (g-gl).g = 0.288E-02      g.g   = 0.101E-01  gl.gl    = 0.138E-01
 g(Force)  = 0.955E-02   g(Stress)= 0.592E-03 ortho     = 0.187E-02
 gamma     =   0.20897
 trial     =   0.18165
 opt step  =   0.72659  (harmonic =   0.94821) maximal distance =0.00505166
 next E    = -1006.389558   (d E  =  -0.00499)


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


    WAVPRE:  cpu time     10.7776: real time     10.8530
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43098.79 KBytes
  max/ min on nodes  :       1484.39        918.05

    ORTHCH:  cpu time      0.1668: real time      0.1672
    POTLOK:  cpu time      2.3153: real time      2.3208
    EDDIAG:  cpu time      0.4791: real time      0.4802
     LOOP+:  cpu time    162.4241: real time    162.8774


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.7459: real time      2.7524
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7544: real time      2.7609

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5970203E-02  (-0.1828793E+00)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626332 magnetization      -0.0342257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63885.41504751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29604706
  PAW double counting   =     84745.99144192   -92179.42510018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.35037282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38020541 eV

  energy without entropy =    -1006.38020541  energy(sigma->0) =    -1006.38020541


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




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


    TRIAL :  cpu time      3.1216: real time      3.1290
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1225: real time      3.1303

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.7939578E-02  (-0.7939577E-02)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626332 magnetization      -0.0342257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63885.41504751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29604706
  PAW double counting   =     84745.99144192   -92179.42510018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.35831240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38814499 eV

  energy without entropy =    -1006.38814499  energy(sigma->0) =    -1006.38814499


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




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


    TRIAL :  cpu time      3.4178: real time      3.4259
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4187: real time      3.4272

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.3922406E-03  (-0.3922403E-03)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626332 magnetization      -0.0342257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63885.41504751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29604706
  PAW double counting   =     84745.99144192   -92179.42510018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.35870464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38853723 eV

  energy without entropy =    -1006.38853723  energy(sigma->0) =    -1006.38853723


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4320: real time      3.4421
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4331: real time      3.4435

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.4263812E-04  (-0.4263879E-04)
 number of electron     771.0000012 magnetization      -1.0000000
 augmentation part      164.1626332 magnetization      -0.0342257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63885.41504751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29604706
  PAW double counting   =     84745.99144192   -92179.42510018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.35874728
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38857987 eV

  energy without entropy =    -1006.38857987  energy(sigma->0) =    -1006.38857987


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3100: real time      3.3192
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      3.4588: real time      3.4689

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.6365604E-05  (-0.6365691E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1613656 magnetization      -0.0340339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63885.41504751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29604706
  PAW double counting   =     84745.99144192   -92179.42510018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.35875364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38858623 eV

  energy without entropy =    -1006.38858623  energy(sigma->0) =    -1006.38858623


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.7702: real time      1.7749
    TRIAL :  cpu time      1.7174: real time      1.7228
    CORREC:  cpu time      3.1189: real time      3.1279
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.1999: real time      7.2210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1614104E-02  (-0.1781483E-03)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1631506 magnetization      -0.0339317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.31800627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29147042
  PAW double counting   =     84740.91232074   -92174.27129569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.52428744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38697213 eV

  energy without entropy =    -1006.38697213  energy(sigma->0) =    -1006.38697213


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4408
    SETDIJ:  cpu time      1.8648: real time      1.8700
    TRIAL :  cpu time      1.7861: real time      1.7911
    CORREC:  cpu time      3.2075: real time      3.2171
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4376: real time      7.4596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699352E-03  (-0.3236165E-03)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1625540 magnetization      -0.0337461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.64652670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30233486
  PAW double counting   =     84741.34362630   -92174.85549796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05390468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38714206 eV

  energy without entropy =    -1006.38714206  energy(sigma->0) =    -1006.38714206


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.8495: real time      1.8546
    TRIAL :  cpu time      1.8117: real time      1.8173
    CORREC:  cpu time      3.1965: real time      3.2055
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.4520: real time      7.4732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3262326E-03  (-0.9350100E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1628423 magnetization      -0.0338838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.55880931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29539094
  PAW double counting   =     84741.32322764   -92174.73284352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.23726017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38746830 eV

  energy without entropy =    -1006.38746830  energy(sigma->0) =    -1006.38746830


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4862
    SETDIJ:  cpu time      1.8618: real time      1.8668
    TRIAL :  cpu time      1.7230: real time      1.7274
    CORREC:  cpu time      3.2288: real time      3.2367
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.4673: real time      7.4868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9435489E-04  (-0.3068002E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1625510 magnetization      -0.0339667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.67773031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29976099
  PAW double counting   =     84741.47552948   -92174.91169892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.09625001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38756265 eV

  energy without entropy =    -1006.38756265  energy(sigma->0) =    -1006.38756265


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.8652: real time      1.8696
    TRIAL :  cpu time      1.7896: real time      1.7941
    CORREC:  cpu time      3.1726: real time      3.1804
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.4186: real time      7.4369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953298E-04  (-0.6834100E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1609855 magnetization      -0.0340410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.69318674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29994323
  PAW double counting   =     84741.51342789   -92174.93287251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.09773017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38759218 eV

  energy without entropy =    -1006.38759218  energy(sigma->0) =    -1006.38759218


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      1.8443: real time      1.8487
    TRIAL :  cpu time      1.7514: real time      1.7558
    CORREC:  cpu time      3.1570: real time      3.1648
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3261: real time      7.3443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7174670E-04  (-0.3705128E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1611965 magnetization      -0.0339797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.65435090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29543641
  PAW double counting   =     84741.56321437   -92174.88351985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.23127008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38766393 eV

  energy without entropy =    -1006.38766393  energy(sigma->0) =    -1006.38766393


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




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


    POTLOK:  cpu time      0.4371: real time      0.4382
    SETDIJ:  cpu time      1.8715: real time      1.8759
    TRIAL :  cpu time      1.7865: real time      1.7911
    CORREC:  cpu time      3.2654: real time      3.2734
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.5062: real time      7.5248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3604782E-04  (-0.6397811E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1617665 magnetization      -0.0335356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.76175379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29800894
  PAW double counting   =     84741.72593587   -92175.08071219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.09200493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38769998 eV

  energy without entropy =    -1006.38769998  energy(sigma->0) =    -1006.38769998


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5028: real time      0.5039
    SETDIJ:  cpu time      1.9290: real time      1.9336
    TRIAL :  cpu time      1.8003: real time      1.8049
    CORREC:  cpu time      3.2199: real time      3.2278
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.6172: real time      7.6362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854746E-04  (-0.4489164E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621389 magnetization      -0.0337184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.69933081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29321482
  PAW double counting   =     84741.67379062   -92175.04436125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.13385803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38771853 eV

  energy without entropy =    -1006.38771853  energy(sigma->0) =    -1006.38771853


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.8506: real time      1.8550
    TRIAL :  cpu time      1.7854: real time      1.7899
    CORREC:  cpu time      3.1448: real time      3.1525
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3694: real time      7.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414223E-04  (-0.1380005E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1620559 magnetization      -0.0338645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.76864138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29598476
  PAW double counting   =     84741.76059497   -92175.16782278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.03070436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38776267 eV

  energy without entropy =    -1006.38776267  energy(sigma->0) =    -1006.38776267


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.8683: real time      1.8727
    TRIAL :  cpu time      1.7616: real time      1.7660
    CORREC:  cpu time      3.2949: real time      3.3031
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.5060: real time      7.5247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380438E-04  (-0.6751215E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1618989 magnetization      -0.0339522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.75244683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29556202
  PAW double counting   =     84741.73989336   -92175.13930979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05430134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38777647 eV

  energy without entropy =    -1006.38777647  energy(sigma->0) =    -1006.38777647


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8416: real time      1.8459
    TRIAL :  cpu time      1.8299: real time      1.8345
    CORREC:  cpu time      3.2529: real time      3.2619
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5318: real time      7.5517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7046401E-05  (-0.4759815E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1620339 magnetization      -0.0339635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.71881123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29470217
  PAW double counting   =     84741.68672272   -92175.07012430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.10309900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38778352 eV

  energy without entropy =    -1006.38778352  energy(sigma->0) =    -1006.38778352


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5008: real time      0.5025
    SETDIJ:  cpu time      1.8699: real time      1.8749
    TRIAL :  cpu time      1.7432: real time      1.7484
    CORREC:  cpu time      3.1863: real time      3.1956
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4495: real time      7.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4682734E-05  (-0.1624723E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1620416 magnetization      -0.0339229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.73717889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29581654
  PAW double counting   =     84741.69136384   -92175.08603142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07458440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38778820 eV

  energy without entropy =    -1006.38778820  energy(sigma->0) =    -1006.38778820


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4495
    SETDIJ:  cpu time      1.8927: real time      1.8980
    TRIAL :  cpu time      1.8147: real time      1.8202
    CORREC:  cpu time      3.1760: real time      3.1850
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4706: real time      7.4922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499866E-05  (-0.1646597E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1620745 magnetization      -0.0338700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.73398966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29574944
  PAW double counting   =     84741.68407113   -92175.07818702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07825972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38778970 eV

  energy without entropy =    -1006.38778970  energy(sigma->0) =    -1006.38778970


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4302: real time      0.4314
    SETDIJ:  cpu time      1.8573: real time      1.8623
    TRIAL :  cpu time      1.7289: real time      1.7344
    CORREC:  cpu time      3.1725: real time      3.1816
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3279: real time      7.3492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1786262E-05  (-0.4137824E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621494 magnetization      -0.0339012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.73183918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29578348
  PAW double counting   =     84741.67689391   -92175.07196213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07949368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38779149 eV

  energy without entropy =    -1006.38779149  energy(sigma->0) =    -1006.38779149


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4321
    SETDIJ:  cpu time      1.8523: real time      1.8574
    TRIAL :  cpu time      1.9413: real time      1.9471
    CORREC:  cpu time      3.2249: real time      3.2340
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.5974: real time      7.6194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3070047E-05  (-0.3434836E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621849 magnetization      -0.0339236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.73274306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29610081
  PAW double counting   =     84741.67813947   -92175.07738455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07473335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38779456 eV

  energy without entropy =    -1006.38779456  energy(sigma->0) =    -1006.38779456


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4997: real time      0.5010
    SETDIJ:  cpu time      1.8489: real time      1.8539
    TRIAL :  cpu time      1.8534: real time      1.8590
    CORREC:  cpu time      3.2220: real time      3.2312
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.5706: real time      7.5927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3677938E-05  (-0.5590401E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621903 magnetization      -0.0339142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72166518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29602711
  PAW double counting   =     84741.66630388   -92175.06489348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.08639669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38779824 eV

  energy without entropy =    -1006.38779824  energy(sigma->0) =    -1006.38779824


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4545
    SETDIJ:  cpu time      1.8511: real time      1.8562
    TRIAL :  cpu time      1.7467: real time      1.7522
    CORREC:  cpu time      3.1789: real time      3.1880
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3697: real time      7.3913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5316266E-05  (-0.1493544E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622037 magnetization      -0.0338907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.70980712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29579783
  PAW double counting   =     84741.65512682   -92175.05142143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.10032577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38780355 eV

  energy without entropy =    -1006.38780355  energy(sigma->0) =    -1006.38780355


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4375
    SETDIJ:  cpu time      1.8645: real time      1.8695
    TRIAL :  cpu time      1.7287: real time      1.7341
    CORREC:  cpu time     12.9472: real time     12.9843
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time     17.1219: real time     17.1711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171691E-05  (-0.8374461E-06)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622064 magnetization      -0.0337703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.71127879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29585046
  PAW double counting   =     84741.65955961   -92175.05711897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.09764315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38780472 eV

  energy without entropy =    -1006.38780472  energy(sigma->0) =    -1006.38780472


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4431
    SETDIJ:  cpu time      1.8550: real time      1.8600
    TRIAL :  cpu time      1.7345: real time      1.7397
    CORREC:  cpu time      3.1816: real time      3.1908
    CHARGE:  cpu time      0.1536: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.3671: real time      7.3910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9345531E-06  (-0.4724033E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621331 magnetization      -0.0338053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72748290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29604022
  PAW double counting   =     84741.69862808   -92175.10141818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07639713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38780379 eV

  energy without entropy =    -1006.38780379  energy(sigma->0) =    -1006.38780379


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.8424: real time      1.8476
    TRIAL :  cpu time      1.7184: real time      1.7238
    CORREC:  cpu time      3.1561: real time      3.1650
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3199: real time      7.3411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4898902E-05  (-0.2382363E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622425 magnetization      -0.0338815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.71249838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29544592
  PAW double counting   =     84741.68471170   -92175.08007483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.09821921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38780869 eV

  energy without entropy =    -1006.38780869  energy(sigma->0) =    -1006.38780869


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4253: real time      0.4263
    SETDIJ:  cpu time      1.8884: real time      1.8936
    TRIAL :  cpu time      1.7225: real time      1.7278
    CORREC:  cpu time      3.1390: real time      3.1479
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.3402: real time      7.3614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743902E-06  (-0.2971401E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621459 magnetization      -0.0338585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.73080165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29605978
  PAW double counting   =     84741.71816601   -92175.12308983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07096929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38780886 eV

  energy without entropy =    -1006.38780886  energy(sigma->0) =    -1006.38780886


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4498
    SETDIJ:  cpu time      1.8562: real time      1.8613
    TRIAL :  cpu time      1.7738: real time      1.7788
    CORREC:  cpu time      3.1492: real time      3.1583
    CHARGE:  cpu time      0.1474: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3759: real time      7.3976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3112902E-05  (-0.7911222E-06)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621848 magnetization      -0.0338297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.71355132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29535201
  PAW double counting   =     84741.69749885   -92175.09335229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.09658534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38781198 eV

  energy without entropy =    -1006.38781198  energy(sigma->0) =    -1006.38781198


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4486
    SETDIJ:  cpu time      1.8475: real time      1.8526
    TRIAL :  cpu time      1.7655: real time      1.7710
    CORREC:  cpu time      3.2050: real time      3.2140
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.4330: real time      7.4547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7569906E-06  (-0.6403180E-06)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621854 magnetization      -0.0338060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72235799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29564004
  PAW double counting   =     84741.70822874   -92175.10791489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.08423474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38781273 eV

  energy without entropy =    -1006.38781273  energy(sigma->0) =    -1006.38781273


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4580
    SETDIJ:  cpu time      1.8235: real time      1.8284
    TRIAL :  cpu time      1.7180: real time      1.7231
    CORREC:  cpu time      2.6529: real time      2.6603
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      6.7904: real time      6.8102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4897302E-06  ( 0.1015906E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621675 magnetization      -0.0337885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72404272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29562964
  PAW double counting   =     84741.71242686   -92175.11221015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.08244297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38781322 eV

  energy without entropy =    -1006.38781322  energy(sigma->0) =    -1006.38781322


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4327
    SETDIJ:  cpu time      1.8917: real time      1.8970
    TRIAL :  cpu time      1.7846: real time      1.7902
    CORREC:  cpu time      2.6743: real time      2.6820
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.9202: real time      6.9404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1296008E-05  ( 0.1646823E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621688 magnetization      -0.0337873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72237428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29546738
  PAW double counting   =     84741.71497365   -92175.11297429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.08573310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38781452 eV

  energy without entropy =    -1006.38781452  energy(sigma->0) =    -1006.38781452


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




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4285: real time      0.4296
    SETDIJ:  cpu time      1.8461: real time      1.8512
    TRIAL :  cpu time      1.8372: real time      1.8428
    CORREC:  cpu time      2.7399: real time      2.7477
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.0002: real time      7.0201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2742396E-05  ( 0.1850640E-06)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621890 magnetization      -0.0337956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72363572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29542871
  PAW double counting   =     84741.72186726   -92175.11971048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.08459314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38781726 eV

  energy without entropy =    -1006.38781726  energy(sigma->0) =    -1006.38781726


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




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4878: real time      0.4890
    SETDIJ:  cpu time      1.8857: real time      1.8909
    TRIAL :  cpu time      1.7567: real time      1.7622
    CORREC:  cpu time      2.6903: real time      2.6980
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      6.9783: real time      6.9987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2515444E-05  ( 0.8775924E-07)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621951 magnetization      -0.0338010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72741555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29551612
  PAW double counting   =     84741.72990231   -92175.12927389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07937489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38781978 eV

  energy without entropy =    -1006.38781978  energy(sigma->0) =    -1006.38781978


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




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4454
    SETDIJ:  cpu time      1.8924: real time      1.8976
    TRIAL :  cpu time      1.8375: real time      1.8431
    CORREC:  cpu time      2.6571: real time      2.6647
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      6.9716: real time      6.9919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568653E-05  ( 0.1847327E-07)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621954 magnetization      -0.0338014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72790288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29550891
  PAW double counting   =     84741.73102450   -92175.13065022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07862777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38782135 eV

  energy without entropy =    -1006.38782135  energy(sigma->0) =    -1006.38782135


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




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4312: real time      0.4322
    SETDIJ:  cpu time      1.8696: real time      1.8748
    TRIAL :  cpu time      1.7236: real time      1.7289
    CORREC:  cpu time      2.6806: real time      2.6882
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.8433: real time      6.8632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9977084E-06  ( 0.2086247E-07)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1621989 magnetization      -0.0337976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72711010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29547231
  PAW double counting   =     84741.72909997   -92175.12847278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07963787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38782234 eV

  energy without entropy =    -1006.38782234  energy(sigma->0) =    -1006.38782234


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




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8486: real time      1.8538
    TRIAL :  cpu time      1.7968: real time      1.8024
    CORREC:  cpu time      2.6514: real time      2.6586
    CHARGE:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      6.8742: real time      6.8943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7366325E-06  ( 0.5072586E-07)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622026 magnetization      -0.0337938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72680255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29546358
  PAW double counting   =     84741.72691640   -92175.12634251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07988412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38782308 eV

  energy without entropy =    -1006.38782308  energy(sigma->0) =    -1006.38782308


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




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4534
    SETDIJ:  cpu time      1.8828: real time      1.8881
    TRIAL :  cpu time      1.8505: real time      1.8561
    CORREC:  cpu time      2.6911: real time      2.6984
    CHARGE:  cpu time      0.1386: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.0165: real time      7.0367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207372E-06  ( 0.1182566E-07)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622037 magnetization      -0.0337898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72720229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29548169
  PAW double counting   =     84741.72646983   -92175.12618730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07921124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38782320 eV

  energy without entropy =    -1006.38782320  energy(sigma->0) =    -1006.38782320


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




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4297
    SETDIJ:  cpu time      1.8894: real time      1.8946
    TRIAL :  cpu time      1.8006: real time      1.8061
    CORREC:  cpu time      2.7342: real time      2.7415
    CHARGE:  cpu time      0.1379: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      6.9915: real time      7.0118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248845E-06  ( 0.7725398E-08)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622031 magnetization      -0.0337890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72697629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29547718
  PAW double counting   =     84741.72503824   -92175.12478215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07940642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38782333 eV

  energy without entropy =    -1006.38782333  energy(sigma->0) =    -1006.38782333


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




--------------------------------------- Iteration     12(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.8686: real time      1.8738
    TRIAL :  cpu time      1.8075: real time      1.8130
    CORREC:  cpu time      2.6331: real time      2.6402
    EDDIAG:  cpu time      0.4721: real time      0.4735
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.3632: real time      7.3844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9249197E-07  ( 0.7742423E-08)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622047 magnetization      -0.0337880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86167109
  Ewald energy   TEWEN  =     -5891.61568657
  -Hartree energ DENC   =    -63884.72662695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29546544
  PAW double counting   =     84741.72398951   -92175.12364669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.07983084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38782342 eV

  energy without entropy =    -1006.38782342  energy(sigma->0) =    -1006.38782342


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


  average scaling for gradient   0.1573


 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 -86.5626       2 -52.8083       3 -52.0589       4 -52.4797       5 -53.3471
       6 -52.1432       7 -52.2602       8 -53.2045       9 -53.4735      10-104.5513
      11-105.3417      12-105.1173      13-105.1224      14-104.7081      15-105.0981
      16-104.4615      17-105.2054      18-105.5287      19-105.8029      20-104.5921
      21-106.0656      22-105.0246      23-104.4820      24 -85.6419      25 -85.5372
      26 -85.1193      27 -85.1164      28 -85.3676      29 -85.3985      30 -85.6401
      31 -84.2775      32 -85.0874      33 -84.9218      34 -84.3659      35 -84.8605
      36 -85.4111      37 -85.0830      38-124.8391      39-125.7551      40-124.0572
      41-125.3070      42-124.2494      43-124.2640      44-125.2137      45-125.5388
      46-125.4207      47-125.0494      48-125.5614      49-125.2331      50-125.1893
      51-125.5696      52-125.3337      53-124.5793      54-124.8320      55-125.8450
      56-122.6167      57-125.7784      58-124.6298      59-126.7645      60-123.5959
      61-123.6282      62-126.5646      63-123.8260      64-125.1653      65-122.3516
      66-123.7852      67-124.5625      68-122.4699      69-126.6457      70-125.8244
      71-125.7956      72-125.2230      73-125.7902      74-124.5213      75-123.8713
      76-125.0103      77-126.2330      78-125.0706      79-125.0499      80-125.5207
      81-125.0320      82-125.0457      83-125.3358      84-123.4927      85-125.9959
      86-123.5485      87-125.8040      88-123.8100      89-124.5213      90-125.5636
      91-126.2458      92-124.5821      93-124.8055      94-125.5065      95-125.3368
      96-125.1514      97-125.4457      98-125.3390      99-125.4967     100-124.5590
     101-124.9666     102-124.9996     103-125.1522     104-124.9916     105-125.6336
     106-125.4071     107-125.0714     108-124.7335     109-125.2532
 
 
 
 E-fermi :   1.4445     XC(G=0):  -6.8503     alpha+bet : -6.3332

 Fermi energy:         1.4445160851

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4244      1.00000
      2    -139.2947      1.00000
      3    -139.1486      1.00000
      4    -138.7438      1.00000
      5    -138.4207      1.00000
      6    -138.1964      1.00000
      7    -138.0765      1.00000
      8    -137.9937      1.00000
      9    -113.8647      1.00000
     10    -106.8907      1.00000
     11    -106.6282      1.00000
     12    -106.3531      1.00000
     13    -106.1646      1.00000
     14    -106.0282      1.00000
     15    -105.9465      1.00000
     16    -105.9414      1.00000
     17    -105.9226      1.00000
     18    -105.8477      1.00000
     19    -105.5306      1.00000
     20    -105.4139      1.00000
     21    -105.3746      1.00000
     22    -105.3069      1.00000
     23    -105.2850      1.00000
     24     -93.6623      1.00000
     25     -93.6457      1.00000
     26     -93.6199      1.00000
     27     -93.5419      1.00000
     28     -93.5253      1.00000
     29     -93.4682      1.00000
     30     -93.4038      1.00000
     31     -93.3690      1.00000
     32     -93.3241      1.00000
     33     -92.9950      1.00000
     34     -92.9697      1.00000
     35     -92.9115      1.00000
     36     -92.6800      1.00000
     37     -92.6401      1.00000
     38     -92.5878      1.00000
     39     -92.4693      1.00000
     40     -92.4022      1.00000
     41     -92.3582      1.00000
     42     -92.3453      1.00000
     43     -92.2984      1.00000
     44     -92.2648      1.00000
     45     -92.2295      1.00000
     46     -92.2081      1.00000
     47     -92.1538      1.00000
     48     -69.7989      1.00000
     49     -69.7866      1.00000
     50     -69.6937      1.00000
     51     -66.6338      1.00000
     52     -66.6199      1.00000
     53     -66.6046      1.00000
     54     -66.3736      1.00000
     55     -66.3526      1.00000
     56     -66.3437      1.00000
     57     -66.1128      1.00000
     58     -66.0876      1.00000
     59     -66.0448      1.00000
     60     -65.9248      1.00000
     61     -65.8900      1.00000
     62     -65.8664      1.00000
     63     -65.7867      1.00000
     64     -65.7661      1.00000
     65     -65.7200      1.00000
     66     -65.7116      1.00000
     67     -65.7094      1.00000
     68     -65.6902      1.00000
     69     -65.6775      1.00000
     70     -65.6689      1.00000
     71     -65.6596      1.00000
     72     -65.6389      1.00000
     73     -65.6378      1.00000
     74     -65.6036      1.00000
     75     -65.5916      1.00000
     76     -65.5836      1.00000
     77     -65.5421      1.00000
     78     -65.3007      1.00000
     79     -65.2729      1.00000
     80     -65.2018      1.00000
     81     -65.1950      1.00000
     82     -65.1487      1.00000
     83     -65.1343      1.00000
     84     -65.1214      1.00000
     85     -65.0905      1.00000
     86     -65.0826      1.00000
     87     -65.0704      1.00000
     88     -65.0506      1.00000
     89     -65.0482      1.00000
     90     -65.0162      1.00000
     91     -64.9631      1.00000
     92     -64.9494      1.00000
     93     -25.4607      1.00000
     94     -25.3580      1.00000
     95     -25.2261      1.00000
     96     -24.5631      1.00000
     97     -24.5377      1.00000
     98     -24.5229      1.00000
     99     -24.4697      1.00000
    100     -24.3729      1.00000
    101     -24.2838      1.00000
    102     -24.2506      1.00000
    103     -24.1719      1.00000
    104     -24.0776      1.00000
    105     -23.7254      1.00000
    106     -23.6074      1.00000
    107     -23.2396      1.00000
    108     -22.8876      1.00000
    109     -22.8633      1.00000
    110     -22.7789      1.00000
    111     -22.7357      1.00000
    112     -22.6502      1.00000
    113     -22.6197      1.00000
    114     -22.4695      1.00000
    115     -22.4262      1.00000
    116     -22.3970      1.00000
    117     -22.3698      1.00000
    118     -22.3013      1.00000
    119     -22.2549      1.00000
    120     -22.2343      1.00000
    121     -22.1580      1.00000
    122     -22.1543      1.00000
    123     -22.1357      1.00000
    124     -22.1057      1.00000
    125     -22.0917      1.00000
    126     -22.0444      1.00000
    127     -21.9767      1.00000
    128     -21.9455      1.00000
    129     -21.9292      1.00000
    130     -21.9091      1.00000
    131     -21.8899      1.00000
    132     -21.8496      1.00000
    133     -21.8402      1.00000
    134     -21.7822      1.00000
    135     -21.7581      1.00000
    136     -21.7489      1.00000
    137     -21.6964      1.00000
    138     -21.6693      1.00000
    139     -21.6431      1.00000
    140     -21.6153      1.00000
    141     -21.5497      1.00000
    142     -21.5120      1.00000
    143     -21.4273      1.00000
    144     -21.3145      1.00000
    145     -21.2642      1.00000
    146     -21.2404      1.00000
    147     -21.2316      1.00000
    148     -21.1786      1.00000
    149     -21.1286      1.00000
    150     -21.0706      1.00000
    151     -20.7157      1.00000
    152     -20.6623      1.00000
    153     -20.5298      1.00000
    154     -20.4873      1.00000
    155     -20.4246      1.00000
    156     -20.2140      1.00000
    157     -20.1564      1.00000
    158     -20.1134      1.00000
    159     -20.0565      1.00000
    160     -19.8696      1.00000
    161     -19.7964      1.00000
    162     -18.6925      1.00000
    163     -18.5537      1.00000
    164     -18.4135      1.00000
    165     -13.8521      1.00000
    166     -13.4916      1.00000
    167     -13.3872      1.00000
    168     -12.7351      1.00000
    169     -12.5251      1.00000
    170     -12.3723      1.00000
    171     -12.2363      1.00000
    172     -11.7011      1.00000
    173     -11.5967      1.00000
    174     -11.5511      1.00000
    175     -11.4921      1.00000
    176     -11.2803      1.00000
    177     -11.1209      1.00000
    178     -10.9063      1.00000
    179     -10.7561      1.00000
    180     -10.5747      1.00000
    181     -10.4591      1.00000
    182     -10.4066      1.00000
    183     -10.1560      1.00000
    184     -10.1260      1.00000
    185     -10.0491      1.00000
    186     -10.0039      1.00000
    187      -9.9227      1.00000
    188      -9.8492      1.00000
    189      -9.7971      1.00000
    190      -9.7176      1.00000
    191      -9.6571      1.00000
    192      -9.6032      1.00000
    193      -9.5815      1.00000
    194      -9.4690      1.00000
    195      -9.4014      1.00000
    196      -9.3779      1.00000
    197      -9.3094      1.00000
    198      -9.1935      1.00000
    199      -9.1525      1.00000
    200      -9.1269      1.00000
    201      -9.0616      1.00000
    202      -9.0110      1.00000
    203      -8.9898      1.00000
    204      -8.9310      1.00000
    205      -8.8628      1.00000
    206      -8.7736      1.00000
    207      -8.7292      1.00000
    208      -8.6788      1.00000
    209      -8.6334      1.00000
    210      -8.6008      1.00000
    211      -8.5486      1.00000
    212      -8.5360      1.00000
    213      -8.4758      1.00000
    214      -8.4183      1.00000
    215      -8.3786      1.00000
    216      -8.3271      1.00000
    217      -8.1951      1.00000
    218      -8.1611      1.00000
    219      -7.9254      1.00000
    220      -7.8588      1.00000
    221      -7.7045      1.00000
    222      -7.6662      1.00000
    223      -7.6539      1.00000
    224      -7.4998      1.00000
    225      -7.3770      1.00000
    226      -7.3119      1.00000
    227      -7.2316      1.00000
    228      -7.1645      1.00000
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    520       9.9318      0.00000
 Fermi energy:         1.4445160851

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4241      1.00000
      2    -139.2943      1.00000
      3    -139.1487      1.00000
      4    -138.7439      1.00000
      5    -138.4207      1.00000
      6    -138.1963      1.00000
      7    -138.0765      1.00000
      8    -137.9936      1.00000
      9    -113.9161      1.00000
     10    -106.8907      1.00000
     11    -106.6282      1.00000
     12    -106.3532      1.00000
     13    -106.1646      1.00000
     14    -106.0283      1.00000
     15    -105.9465      1.00000
     16    -105.9414      1.00000
     17    -105.9225      1.00000
     18    -105.8477      1.00000
     19    -105.5306      1.00000
     20    -105.4139      1.00000
     21    -105.3746      1.00000
     22    -105.3069      1.00000
     23    -105.2850      1.00000
     24     -93.6621      1.00000
     25     -93.6453      1.00000
     26     -93.6196      1.00000
     27     -93.5417      1.00000
     28     -93.5252      1.00000
     29     -93.4681      1.00000
     30     -93.4039      1.00000
     31     -93.3690      1.00000
     32     -93.3242      1.00000
     33     -92.9951      1.00000
     34     -92.9696      1.00000
     35     -92.9115      1.00000
     36     -92.6800      1.00000
     37     -92.6401      1.00000
     38     -92.5878      1.00000
     39     -92.4690      1.00000
     40     -92.4018      1.00000
     41     -92.3577      1.00000
     42     -92.3453      1.00000
     43     -92.2984      1.00000
     44     -92.2648      1.00000
     45     -92.2295      1.00000
     46     -92.2080      1.00000
     47     -92.1539      1.00000
     48     -69.8862      1.00000
     49     -69.8396      1.00000
     50     -69.7488      1.00000
     51     -66.6338      1.00000
     52     -66.6199      1.00000
     53     -66.6046      1.00000
     54     -66.3737      1.00000
     55     -66.3526      1.00000
     56     -66.3437      1.00000
     57     -66.1128      1.00000
     58     -66.0877      1.00000
     59     -66.0449      1.00000
     60     -65.9248      1.00000
     61     -65.8900      1.00000
     62     -65.8664      1.00000
     63     -65.7867      1.00000
     64     -65.7669      1.00000
     65     -65.7201      1.00000
     66     -65.7116      1.00000
     67     -65.7093      1.00000
     68     -65.6900      1.00000
     69     -65.6775      1.00000
     70     -65.6689      1.00000
     71     -65.6596      1.00000
     72     -65.6388      1.00000
     73     -65.6378      1.00000
     74     -65.6036      1.00000
     75     -65.5912      1.00000
     76     -65.5836      1.00000
     77     -65.5421      1.00000
     78     -65.3007      1.00000
     79     -65.2729      1.00000
     80     -65.2018      1.00000
     81     -65.1950      1.00000
     82     -65.1487      1.00000
     83     -65.1343      1.00000
     84     -65.1214      1.00000
     85     -65.0904      1.00000
     86     -65.0826      1.00000
     87     -65.0704      1.00000
     88     -65.0505      1.00000
     89     -65.0481      1.00000
     90     -65.0162      1.00000
     91     -64.9631      1.00000
     92     -64.9494      1.00000
     93     -25.4619      1.00000
     94     -25.3607      1.00000
     95     -25.2262      1.00000
     96     -24.5662      1.00000
     97     -24.5395      1.00000
     98     -24.5237      1.00000
     99     -24.4762      1.00000
    100     -24.3747      1.00000
    101     -24.2840      1.00000
    102     -24.2533      1.00000
    103     -24.1767      1.00000
    104     -24.0780      1.00000
    105     -23.7256      1.00000
    106     -23.6074      1.00000
    107     -23.2413      1.00000
    108     -22.8922      1.00000
    109     -22.8688      1.00000
    110     -22.7810      1.00000
    111     -22.7436      1.00000
    112     -22.6510      1.00000
    113     -22.6231      1.00000
    114     -22.4774      1.00000
    115     -22.4275      1.00000
    116     -22.3996      1.00000
    117     -22.3717      1.00000
    118     -22.3025      1.00000
    119     -22.2604      1.00000
    120     -22.2373      1.00000
    121     -22.1646      1.00000
    122     -22.1569      1.00000
    123     -22.1410      1.00000
    124     -22.1064      1.00000
    125     -22.0931      1.00000
    126     -22.0447      1.00000
    127     -21.9772      1.00000
    128     -21.9473      1.00000
    129     -21.9406      1.00000
    130     -21.9168      1.00000
    131     -21.8925      1.00000
    132     -21.8593      1.00000
    133     -21.8489      1.00000
    134     -21.7825      1.00000
    135     -21.7590      1.00000
    136     -21.7535      1.00000
    137     -21.6967      1.00000
    138     -21.6872      1.00000
    139     -21.6431      1.00000
    140     -21.6159      1.00000
    141     -21.5502      1.00000
    142     -21.5121      1.00000
    143     -21.4443      1.00000
    144     -21.3383      1.00000
    145     -21.3144      1.00000
    146     -21.2647      1.00000
    147     -21.2360      1.00000
    148     -21.1791      1.00000
    149     -21.1288      1.00000
    150     -21.0708      1.00000
    151     -20.7166      1.00000
    152     -20.6801      1.00000
    153     -20.5404      1.00000
    154     -20.4903      1.00000
    155     -20.4250      1.00000
    156     -20.2146      1.00000
    157     -20.1623      1.00000
    158     -20.1134      1.00000
    159     -20.0780      1.00000
    160     -19.8699      1.00000
    161     -19.7984      1.00000
    162     -18.6960      1.00000
    163     -18.5537      1.00000
    164     -18.4140      1.00000
    165     -13.8533      1.00000
    166     -13.4928      1.00000
    167     -13.3887      1.00000
    168     -12.7389      1.00000
    169     -12.5278      1.00000
    170     -12.3726      1.00000
    171     -12.2381      1.00000
    172     -11.7022      1.00000
    173     -11.5985      1.00000
    174     -11.5534      1.00000
    175     -11.4947      1.00000
    176     -11.2816      1.00000
    177     -11.1216      1.00000
    178     -10.9077      1.00000
    179     -10.7564      1.00000
    180     -10.5768      1.00000
    181     -10.4611      1.00000
    182     -10.4088      1.00000
    183     -10.1573      1.00000
    184     -10.1310      1.00000
    185     -10.0527      1.00000
    186     -10.0062      1.00000
    187      -9.9243      1.00000
    188      -9.8505      1.00000
    189      -9.7989      1.00000
    190      -9.7211      1.00000
    191      -9.6588      1.00000
    192      -9.6077      1.00000
    193      -9.5829      1.00000
    194      -9.4696      1.00000
    195      -9.4040      1.00000
    196      -9.3806      1.00000
    197      -9.3116      1.00000
    198      -9.1962      1.00000
    199      -9.1533      1.00000
    200      -9.1288      1.00000
    201      -9.0632      1.00000
    202      -9.0134      1.00000
    203      -8.9907      1.00000
    204      -8.9331      1.00000
    205      -8.8682      1.00000
    206      -8.7775      1.00000
    207      -8.7335      1.00000
    208      -8.6826      1.00000
    209      -8.6352      1.00000
    210      -8.6025      1.00000
    211      -8.5493      1.00000
    212      -8.5377      1.00000
    213      -8.4765      1.00000
    214      -8.4192      1.00000
    215      -8.3789      1.00000
    216      -8.3318      1.00000
    217      -8.2037      1.00000
    218      -8.1620      1.00000
    219      -7.9277      1.00000
    220      -7.8806      1.00000
    221      -7.7074      1.00000
    222      -7.6724      1.00000
    223      -7.6547      1.00000
    224      -7.5026      1.00000
    225      -7.3777      1.00000
    226      -7.3266      1.00000
    227      -7.2346      1.00000
    228      -7.1721      1.00000
    229      -6.9952      1.00000
    230      -6.9018      1.00000
    231      -6.8555      1.00000
    232      -6.8467      1.00000
    233      -6.8137      1.00000
    234      -6.7948      1.00000
    235      -6.7085      1.00000
    236      -6.6844      1.00000
    237      -6.6193      1.00000
    238      -6.5533      1.00000
    239      -6.5405      1.00000
    240      -6.5210      1.00000
    241      -6.4998      1.00000
    242      -6.4312      1.00000
    243      -6.4134      1.00000
    244      -6.3734      1.00000
    245      -6.3543      1.00000
    246      -6.3324      1.00000
    247      -6.3136      1.00000
    248      -6.2876      1.00000
    249      -6.2744      1.00000
    250      -6.2594      1.00000
    251      -6.2401      1.00000
    252      -6.2168      1.00000
    253      -6.1763      1.00000
    254      -6.1680      1.00000
    255      -6.1225      1.00000
    256      -6.1023      1.00000
    257      -6.0788      1.00000
    258      -6.0280      1.00000
    259      -5.9971      1.00000
    260      -5.9663      1.00000
    261      -5.9307      1.00000
    262      -5.8897      1.00000
    263      -5.8403      1.00000
    264      -5.7695      1.00000
    265      -5.7319      1.00000
    266      -5.6987      1.00000
    267      -5.6443      1.00000
    268      -5.6412      1.00000
    269      -5.6078      1.00000
    270      -5.5553      1.00000
    271      -5.5305      1.00000
    272      -5.4647      1.00000
    273      -5.4213      1.00000
    274      -5.3976      1.00000
    275      -5.3750      1.00000
    276      -5.2675      1.00000
    277      -5.2372      1.00000
    278      -5.2185      1.00000
    279      -5.2007      1.00000
    280      -5.1961      1.00000
    281      -5.1558      1.00000
    282      -5.1359      1.00000
    283      -5.1284      1.00000
    284      -5.1071      1.00000
    285      -5.0500      1.00000
    286      -5.0163      1.00000
    287      -4.9925      1.00000
    288      -4.9844      1.00000
    289      -4.9427      1.00000
    290      -4.9215      1.00000
    291      -4.8923      1.00000
    292      -4.8646      1.00000
    293      -4.8548      1.00000
    294      -4.7966      1.00000
    295      -4.7861      1.00000
    296      -4.7654      1.00000
    297      -4.7277      1.00000
    298      -4.7143      1.00000
    299      -4.6593      1.00000
    300      -4.6453      1.00000
    301      -4.6126      1.00000
    302      -4.5882      1.00000
    303      -4.5677      1.00000
    304      -4.5447      1.00000
    305      -4.4931      1.00000
    306      -4.4923      1.00000
    307      -4.4646      1.00000
    308      -4.4568      1.00000
    309      -4.4252      1.00000
    310      -4.3885      1.00000
    311      -4.3688      1.00000
    312      -4.3595      1.00000
    313      -4.3466      1.00000
    314      -4.3255      1.00000
    315      -4.2940      1.00000
    316      -4.2809      1.00000
    317      -4.2194      1.00000
    318      -4.1971      1.00000
    319      -4.1360      1.00000
    320      -4.1128      1.00000
    321      -4.1071      1.00000
    322      -4.0743      1.00000
    323      -4.0557      1.00000
    324      -4.0375      1.00000
    325      -4.0149      1.00000
    326      -4.0063      1.00000
    327      -3.9876      1.00000
    328      -3.9546      1.00000
    329      -3.9131      1.00000
    330      -3.9027      1.00000
    331      -3.8990      1.00000
    332      -3.8822      1.00000
    333      -3.8659      1.00000
    334      -3.8529      1.00000
    335      -3.8222      1.00000
    336      -3.7946      1.00000
    337      -3.7881      1.00000
    338      -3.7527      1.00000
    339      -3.7307      1.00000
    340      -3.7173      1.00000
    341      -3.6742      1.00000
    342      -3.6570      1.00000
    343      -3.6344      1.00000
    344      -3.6049      1.00000
    345      -3.5926      1.00000
    346      -3.5214      1.00000
    347      -3.5074      1.00000
    348      -3.4727      1.00000
    349      -3.4487      1.00000
    350      -3.4106      1.00000
    351      -3.3967      1.00000
    352      -3.3734      1.00000
    353      -3.3425      1.00000
    354      -3.3117      1.00000
    355      -3.2986      1.00000
    356      -3.2271      1.00000
    357      -3.1925      1.00000
    358      -3.1775      1.00000
    359      -3.1334      1.00000
    360      -3.1116      1.00000
    361      -3.0675      1.00000
    362      -3.0416      1.00000
    363      -3.0025      1.00000
    364      -2.9575      1.00000
    365      -2.9445      1.00000
    366      -2.9349      1.00000
    367      -2.8935      1.00000
    368      -2.8359      1.00000
    369      -2.8203      1.00000
    370      -2.7589      1.00000
    371      -2.7129      1.00000
    372      -2.6537      1.00000
    373      -2.5457      1.00000
    374      -2.4433      1.00000
    375      -2.3760      1.00000
    376      -2.2567      1.00000
    377      -2.1660      1.00000
    378      -2.1046      1.00000
    379      -2.0297      1.00000
    380      -1.9011      1.00000
    381      -0.5921      1.00000
    382      -0.5304      1.00000
    383      -0.4737      1.00000
    384      -0.3818      1.00000
    385      -0.3373      1.00000
    386       0.9943      1.00000
    387       3.7103      0.00000
    388       4.3117      0.00000
    389       4.5067      0.00000
    390       4.6437      0.00000
    391       4.8990      0.00000
    392       5.0283      0.00000
    393       5.0500      0.00000
    394       5.1115      0.00000
    395       5.3779      0.00000
    396       5.4617      0.00000
    397       5.5169      0.00000
    398       5.7493      0.00000
    399       5.8206      0.00000
    400       5.8801      0.00000
    401       5.9427      0.00000
    402       5.9941      0.00000
    403       6.0111      0.00000
    404       6.0194      0.00000
    405       6.0407      0.00000
    406       6.0990      0.00000
    407       6.2040      0.00000
    408       6.2303      0.00000
    409       6.3328      0.00000
    410       6.4058      0.00000
    411       6.5130      0.00000
    412       6.6141      0.00000
    413       6.6609      0.00000
    414       6.7161      0.00000
    415       6.7559      0.00000
    416       6.7997      0.00000
    417       6.8310      0.00000
    418       6.8408      0.00000
    419       6.8892      0.00000
    420       6.8986      0.00000
    421       6.9454      0.00000
    422       6.9867      0.00000
    423       7.0110      0.00000
    424       7.0337      0.00000
    425       7.0795      0.00000
    426       7.1131      0.00000
    427       7.1148      0.00000
    428       7.1584      0.00000
    429       7.1905      0.00000
    430       7.1953      0.00000
    431       7.2528      0.00000
    432       7.2770      0.00000
    433       7.2872      0.00000
    434       7.3488      0.00000
    435       7.3513      0.00000
    436       7.3774      0.00000
    437       7.3880      0.00000
    438       7.4222      0.00000
    439       7.4403      0.00000
    440       7.4783      0.00000
    441       7.5065      0.00000
    442       7.5533      0.00000
    443       7.5630      0.00000
    444       7.6211      0.00000
    445       7.6320      0.00000
    446       7.6650      0.00000
    447       7.6917      0.00000
    448       7.7233      0.00000
    449       7.7402      0.00000
    450       7.7641      0.00000
    451       7.7913      0.00000
    452       7.8322      0.00000
    453       7.8426      0.00000
    454       7.8950      0.00000
    455       7.9089      0.00000
    456       7.9394      0.00000
    457       7.9515      0.00000
    458       7.9718      0.00000
    459       8.0121      0.00000
    460       8.0170      0.00000
    461       8.0720      0.00000
    462       8.0970      0.00000
    463       8.1160      0.00000
    464       8.1408      0.00000
    465       8.1750      0.00000
    466       8.2044      0.00000
    467       8.2126      0.00000
    468       8.2282      0.00000
    469       8.2706      0.00000
    470       8.3203      0.00000
    471       8.3314      0.00000
    472       8.3781      0.00000
    473       8.3937      0.00000
    474       8.4059      0.00000
    475       8.4576      0.00000
    476       8.4750      0.00000
    477       8.5141      0.00000
    478       8.5205      0.00000
    479       8.5616      0.00000
    480       8.5675      0.00000
    481       8.6438      0.00000
    482       8.6911      0.00000
    483       8.7191      0.00000
    484       8.7459      0.00000
    485       8.7591      0.00000
    486       8.7949      0.00000
    487       8.7978      0.00000
    488       8.8400      0.00000
    489       8.9200      0.00000
    490       8.9375      0.00000
    491       8.9691      0.00000
    492       8.9926      0.00000
    493       9.0354      0.00000
    494       9.0605      0.00000
    495       9.1079      0.00000
    496       9.1393      0.00000
    497       9.1613      0.00000
    498       9.1818      0.00000
    499       9.1984      0.00000
    500       9.2263      0.00000
    501       9.2788      0.00000
    502       9.2996      0.00000
    503       9.3440      0.00000
    504       9.3587      0.00000
    505       9.3842      0.00000
    506       9.4171      0.00000
    507       9.4494      0.00000
    508       9.4651      0.00000
    509       9.4837      0.00000
    510       9.5376      0.00000
    511       9.5893      0.00000
    512       9.6169      0.00000
    513       9.6405      0.00000
    514       9.6809      0.00000
    515       9.7213      0.00000
    516       9.8002      0.00000
    517       9.8182      0.00000
    518       9.8674      0.00000
    519       9.8795      0.00000
    520       9.8959      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
-79.912  16.023 -16.306  -0.014   0.020   0.015  -0.013   0.016
 16.023   3.750  -6.498   0.003  -0.006  -0.003   0.003  -0.004
-16.306  -6.498  15.855  -0.020  -0.022   0.031  -0.011  -0.012
 -0.014   0.003  -0.020 -73.195   0.009  -0.006 -63.824   0.012
  0.020  -0.006  -0.022   0.009 -73.126   0.005   0.012 -63.763
  0.015  -0.003   0.031  -0.006   0.005 -73.175  -0.012  -0.002
 -0.013   0.003  -0.011 -63.824   0.012  -0.012 -55.703   0.014
  0.016  -0.004  -0.012   0.012 -63.763  -0.002   0.014 -55.649
  0.014  -0.003   0.017  -0.012  -0.002 -63.799  -0.015  -0.007
 -0.016  -0.001   0.028   8.608  -0.039   0.056   5.047  -0.044
  0.011   0.001   0.030  -0.039   8.615   0.064  -0.044   5.050
  0.021   0.003  -0.045   0.056   0.064   8.544   0.063   0.071
 -0.011  -0.031   0.036  -0.002   0.008  -0.018  -0.004   0.008
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.029  -0.003
  0.036  -0.010   0.008   0.001   0.045  -0.001   0.001   0.041
  0.001  -0.034   0.038   0.008  -0.001   0.021   0.008  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.002  -0.012  -0.005
 -0.040   0.015   0.072  -0.002  -0.005   0.009  -0.003  -0.004
  0.023  -0.010  -0.046  -0.023   0.007  -0.005  -0.020   0.007
 -0.042   0.007   0.026  -0.001  -0.029   0.001  -0.002  -0.024
 -0.053   0.017   0.077  -0.005  -0.005  -0.018  -0.004  -0.005
  0.018  -0.008  -0.040  -0.001   0.003  -0.004  -0.001   0.002
  0.085   0.041  -0.017   0.028   0.005  -0.016   0.028   0.004
 -0.057  -0.029   0.012  -0.007  -0.021   0.005  -0.009  -0.020
  0.042   0.007  -0.000   0.009  -0.008  -0.014   0.009  -0.011
  0.098   0.044  -0.019   0.005   0.031  -0.011   0.004   0.031
 -0.047  -0.024   0.011   0.021  -0.002   0.027   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.024   0.023  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.019  -0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.013  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.017   0.000   0.012   0.012   0.000
  0.015   0.006   0.007  -0.033  -0.020   0.049  -0.035  -0.020
 -0.007   0.002  -0.005   0.033   0.044  -0.051   0.039   0.048
  0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.007  -0.002  -0.006   0.024  -0.002  -0.032   0.026   0.002
  0.002   0.002   0.002   0.002   0.021  -0.017   0.000   0.028
  0.005  -0.000   0.003   0.001  -0.025   0.029   0.005  -0.028
 -0.002  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.950  16.046 -16.296  -0.005   0.030   0.001  -0.004   0.027
 16.046   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.296  -6.572  15.433   0.001   0.011  -0.005   0.001   0.001
 -0.005  -0.003   0.001 -73.259   0.035  -0.030 -63.872   0.030
  0.030  -0.010   0.011   0.035 -73.166  -0.008   0.030 -63.792
  0.001   0.005  -0.005  -0.030  -0.008 -73.192  -0.026  -0.008
 -0.004  -0.003   0.001 -63.872   0.030  -0.026 -55.742   0.025
  0.027  -0.011   0.001   0.030 -63.792  -0.008   0.025 -55.673
  0.000   0.006  -0.001  -0.026  -0.008 -63.813  -0.023  -0.007
  0.010   0.008  -0.013   8.590   0.016  -0.009   5.020   0.010
  0.047   0.012  -0.053   0.016   8.621   0.003   0.010   5.046
 -0.022  -0.013   0.029  -0.009   0.003   8.614  -0.003   0.008
 -0.035   0.002  -0.027  -0.006  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.034   0.001  -0.000   0.029  -0.000
  0.036  -0.004  -0.004   0.001   0.039   0.002   0.001   0.035
 -0.012  -0.003  -0.022  -0.000  -0.007   0.034   0.001  -0.004
  0.038  -0.004   0.018  -0.003  -0.000  -0.004  -0.005  -0.001
  0.013  -0.008   0.051   0.010   0.008  -0.014   0.010   0.005
 -0.025   0.008  -0.033  -0.033  -0.005   0.008  -0.031  -0.005
 -0.036   0.002   0.016   0.001  -0.028  -0.006   0.001  -0.029
 -0.010  -0.005   0.053   0.008   0.011  -0.042   0.005   0.011
 -0.023   0.006  -0.031  -0.007  -0.005   0.012  -0.004  -0.003
  0.002   0.022  -0.013  -0.015  -0.013   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.013   0.030   0.010
  0.028   0.003   0.004  -0.003   0.021   0.011  -0.004   0.018
  0.022   0.023  -0.013  -0.013  -0.017   0.047  -0.013  -0.017
  0.011  -0.013   0.011   0.014   0.008  -0.021   0.014   0.008
 -0.010  -0.002   0.026   0.003  -0.001  -0.004   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.006   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.002
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.007  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.001   0.000   0.000  -0.018  -0.019  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.030   0.003   0.005  -0.026
  0.002   0.001  -0.002  -0.010   0.010  -0.007  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.000   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.199  -0.001  -0.005  -0.189   0.049   0.005   0.202  -0.052  -0.001  -0.006   0.003   0.157  -0.107   0.016   0.167
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.005   0.001   2.271   0.182  -0.267  -0.308  -0.195   0.285   0.010   0.005  -0.007  -0.001  -0.032   0.011   0.047
  0.000  -0.189   0.002   0.182   2.303  -0.298  -0.195  -0.338   0.319   0.005   0.011  -0.008   0.039  -0.012   0.032   0.013
  0.001   0.049  -0.002  -0.267  -0.298   2.604   0.285   0.319  -0.664  -0.007  -0.008   0.018  -0.122   0.041  -0.035  -0.100
  0.001   0.005  -0.001  -0.308  -0.195   0.285   0.352   0.209  -0.305  -0.009  -0.006   0.008   0.001   0.035  -0.012  -0.051
 -0.001   0.202  -0.002  -0.195  -0.338   0.319   0.209   0.381  -0.340  -0.006  -0.010   0.009  -0.043   0.013  -0.035  -0.014
 -0.001  -0.052   0.002   0.285   0.319  -0.664  -0.305  -0.340   0.733   0.008   0.009  -0.019   0.133  -0.045   0.038   0.109
  0.000  -0.001   0.000   0.010   0.005  -0.007  -0.009  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.006  -0.010   0.009   0.000   0.000  -0.000   0.002  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.157  -0.000  -0.001   0.039  -0.122   0.001  -0.043   0.133  -0.000   0.002  -0.004   1.973   0.020  -0.001  -0.026
 -0.000  -0.107   0.000  -0.032  -0.012   0.041   0.035   0.013  -0.045  -0.000  -0.000   0.002   0.020   1.989   0.001   0.022
  0.000   0.016  -0.000   0.011   0.032  -0.035  -0.012  -0.035   0.038   0.000   0.002  -0.001  -0.001   0.001   1.997  -0.007
  0.001   0.167  -0.000   0.047   0.013  -0.100  -0.051  -0.014   0.109   0.002  -0.000  -0.003  -0.026   0.022  -0.007   1.971
 -0.000  -0.097   0.000  -0.104  -0.021   0.035   0.113   0.023  -0.038  -0.004  -0.001   0.001   0.015  -0.017  -0.001   0.022
  0.000  -0.013  -0.000  -0.022  -0.018   0.036   0.025   0.019  -0.039  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.015  -0.017  -0.016  -0.016   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.015   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.014  -0.000  -0.017  -0.022   0.036   0.018   0.024  -0.039  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.008   0.010  -0.020  -0.008  -0.011   0.021   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.004  -0.002   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.010   0.019   0.010   0.010  -0.016  -0.000  -0.000   0.000   0.005  -0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.014  -0.018  -0.010  -0.012   0.017   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.002   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.011  -0.016  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.005  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.009   0.014   0.004   0.007  -0.011  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.739   0.001   0.182   0.345  -0.329  -0.199  -0.376   0.359   0.006   0.011  -0.010   0.134  -0.105   0.026   0.139
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.182  -0.000  -0.055  -0.072   0.077   0.060   0.082  -0.088  -0.002  -0.002   0.002  -0.060   0.064  -0.019  -0.025
  0.000   0.345  -0.001  -0.072  -0.149   0.133   0.082   0.163  -0.148  -0.002  -0.004   0.004  -0.037   0.049   0.040  -0.072
 -0.001  -0.329   0.001   0.077   0.133  -0.157  -0.088  -0.148   0.175   0.002   0.004  -0.004   0.073  -0.032   0.037   0.093
 -0.000  -0.199   0.001   0.060   0.082  -0.088  -0.064  -0.093   0.100   0.002   0.003  -0.003   0.065  -0.070   0.021   0.027
 -0.000  -0.376   0.001   0.082   0.163  -0.148  -0.093  -0.178   0.166   0.003   0.005  -0.005   0.040  -0.053  -0.044   0.078
  0.001   0.359  -0.001  -0.088  -0.148   0.175   0.100   0.166  -0.196  -0.003  -0.005   0.006  -0.080   0.035  -0.040  -0.102
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.134  -0.001  -0.060  -0.037   0.073   0.065   0.040  -0.080  -0.002  -0.001   0.003  -0.017   0.016  -0.002  -0.021
 -0.000  -0.105   0.001   0.064   0.049  -0.032  -0.070  -0.053   0.035   0.002   0.002  -0.001   0.016  -0.008   0.003   0.017
  0.000   0.026  -0.000  -0.019   0.040   0.037   0.021  -0.044  -0.040  -0.001   0.002   0.001  -0.002   0.003   0.006  -0.002
  0.000   0.139  -0.001  -0.025  -0.072   0.093   0.027   0.078  -0.102  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.024  -0.070  -0.002  -0.026   0.076  -0.000   0.001  -0.003   0.012  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.005   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.008   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.005
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0053: real time      0.0053
    FORNL :  cpu time      0.2560: real time      0.2566
    STRESS:  cpu time      2.5941: real time      2.6016
    FORCOR:  cpu time      0.4208: real time      0.4218
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.86167  1030.86167  1030.86167
  Ewald    1625.37027  1808.12646 -9325.46247  -262.14714  -786.16334 -1762.77661
  Hartree 24391.42002 24544.35820 14948.94849  -231.59199  -756.46971 -1625.18530
  E(xc)   -4579.15532 -4579.74760 -4579.48472     0.45992     0.00777     0.25295
  Local  -41446.91940-41773.77230-21042.58217   480.29714  1545.37617  3383.73933
  n-local   431.17904   437.29207   423.47748    -3.51880    -0.67786    -3.13171
  augment  3756.76787  3755.14398  3756.19506     2.56253    -0.50146     1.30276
  Kinetic 14790.36600 14777.75445 14788.02186    13.71263    -1.41075     5.63299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10985     0.01691    -0.02481    -0.22573     0.16082    -0.16559
  in kB      -0.07926     0.01220    -0.01790    -0.16287     0.11604    -0.11948
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.51
      direct lattice vectors                 reciprocal lattice vectors
    13.869307758  0.037572701  0.070592984     0.071992653  0.041336616 -0.000586261
    -6.903602577 12.023443717 -0.000313095    -0.000223458  0.083042535 -0.000296453
     0.080893642  0.047681948 13.295720720    -0.000382247 -0.000217519  0.075215275

  length of vectors
    13.869538304 13.864448329 13.296052302     0.083018080  0.083043365  0.075216561


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.222E+03 -.214E+03 0.282E+03   -.226E+03 0.216E+03 -.273E+03   0.398E+01 -.193E+01 -.871E+01
   0.187E+02 -.175E+03 -.322E+03   -.813E+01 0.176E+03 0.322E+03   -.105E+02 -.958E+00 0.503E+00
   -.451E+02 -.335E+03 -.356E+03   0.497E+02 0.343E+03 0.358E+03   -.452E+01 -.814E+01 -.184E+01
   -.244E+03 0.278E+02 -.308E+03   0.238E+03 -.360E+02 0.311E+03   0.579E+01 0.821E+01 -.263E+01
   -.367E+03 0.110E+03 -.429E+03   0.356E+03 -.110E+03 0.427E+03   0.113E+02 0.464E+00 0.136E+01
   0.269E+03 -.161E+02 0.233E+03   -.278E+03 0.165E+02 -.236E+03   0.931E+01 -.333E+00 0.270E+01
   0.361E+03 -.283E+03 0.350E+03   -.370E+03 0.283E+03 -.351E+03   0.879E+01 -.366E+00 0.121E+01
   0.189E+03 0.247E+03 0.264E+03   -.183E+03 -.237E+03 -.261E+03   -.594E+01 -.971E+01 -.319E+01
   -.123E+03 0.560E+03 0.364E+03   0.126E+03 -.554E+03 -.362E+03   -.291E+01 -.546E+01 -.207E+01
   -.187E+03 -.195E+03 -.156E+03   0.182E+03 0.203E+03 0.157E+03   0.575E+01 -.800E+01 -.104E+01
   0.255E+03 0.719E+02 -.237E+03   -.251E+03 -.722E+02 0.240E+03   -.394E+01 0.298E+00 -.258E+01
   -.876E+02 -.286E+03 0.185E+03   0.924E+02 0.282E+03 -.189E+03   -.484E+01 0.416E+01 0.339E+01
   0.356E+03 0.227E+02 -.309E+03   -.354E+03 -.283E+02 0.312E+03   -.120E+01 0.566E+01 -.334E+01
   0.643E+02 -.172E+03 0.202E+03   -.760E+02 0.173E+03 -.206E+03   0.117E+02 -.791E+00 0.401E+01
   -.460E+03 -.277E+03 0.316E+03   0.471E+03 0.275E+03 -.322E+03   -.117E+02 0.177E+01 0.624E+01
   0.148E+03 -.120E+03 0.238E+03   -.159E+03 0.125E+03 -.242E+03   0.103E+02 -.437E+01 0.455E+01
   0.405E+03 -.433E+02 0.333E+03   -.407E+03 0.489E+02 -.335E+03   0.147E+01 -.548E+01 0.218E+01
   0.192E+03 -.795E+02 -.990E+02   -.196E+03 0.742E+02 0.103E+03   0.367E+01 0.527E+01 -.365E+01
   -.974E+02 0.224E+03 -.137E+03   0.961E+02 -.220E+03 0.137E+03   0.124E+01 -.337E+01 -.122E+00
   -.623E-01 -.190E+03 -.252E+03   0.224E+01 0.200E+03 0.258E+03   -.217E+01 -.983E+01 -.605E+01
   0.110E+03 0.176E+03 0.189E+03   -.109E+03 -.176E+03 -.189E+03   -.112E+01 0.478E+00 0.404E-01
   -.220E+03 0.240E+02 0.132E+03   0.219E+03 -.196E+02 -.132E+03   0.107E+01 -.439E+01 0.716E+00
   -.231E+02 -.296E+03 -.326E+03   0.238E+02 0.306E+03 0.332E+03   -.682E+00 -.107E+02 -.573E+01
   -.108E+02 0.123E+03 0.865E+02   0.982E+01 -.117E+03 -.829E+02   0.106E+01 -.660E+01 -.374E+01
   -.101E+03 -.714E+01 -.728E+02   0.989E+02 0.106E+02 0.697E+02   0.180E+01 -.356E+01 0.329E+01
   -.148E+02 -.721E+02 0.744E+02   0.134E+02 0.736E+02 -.731E+02   0.147E+01 -.147E+01 -.140E+01
   0.621E+02 0.224E+03 0.110E+03   -.658E+02 -.223E+03 -.109E+03   0.387E+01 -.987E+00 -.150E+01
   -.345E+02 0.874E+02 0.950E+02   0.362E+02 -.822E+02 -.926E+02   -.176E+01 -.555E+01 -.247E+01
   -.102E+03 0.392E+02 -.111E+03   0.968E+02 -.368E+02 0.108E+03   0.535E+01 -.263E+01 0.325E+01
   -.168E+03 0.477E+02 -.142E+03   0.163E+03 -.437E+02 0.139E+03   0.549E+01 -.425E+01 0.347E+01
   0.892E+02 -.298E+01 0.982E+02   -.890E+02 0.262E+01 -.978E+02   -.246E+00 0.351E+00 -.403E+00
   -.151E+03 -.886E+01 0.462E+02   0.151E+03 0.569E+01 -.439E+02   0.292E-01 0.337E+01 -.238E+01
   0.111E+03 0.974E+02 -.101E+03   -.111E+03 -.996E+02 0.985E+02   0.297E+00 0.224E+01 0.242E+01
   0.582E+02 -.675E+02 -.881E+02   -.585E+02 0.684E+02 0.880E+02   0.201E+00 -.102E+01 0.157E+00
   0.133E+02 0.989E+02 -.599E+02   -.933E+01 -.983E+02 0.585E+02   -.406E+01 -.611E+00 0.170E+01
   -.174E+03 -.165E+03 0.119E+03   0.174E+03 0.160E+03 -.116E+03   0.225E+00 0.512E+01 -.325E+01
   0.139E+03 0.111E+03 -.101E+03   -.136E+03 -.113E+03 0.988E+02   -.268E+01 0.190E+01 0.189E+01
   -.153E+03 0.135E+03 -.298E+03   0.169E+03 -.118E+03 0.324E+03   -.162E+02 -.174E+02 -.267E+02
   0.104E+02 0.205E+03 -.376E+03   -.230E+01 -.200E+03 0.407E+03   -.809E+01 -.472E+01 -.312E+02
   0.110E+03 -.199E+03 -.289E+03   -.120E+03 0.214E+03 0.298E+03   0.101E+02 -.150E+02 -.950E+01
   -.142E+03 0.220E+01 0.309E+03   0.140E+03 0.251E+02 -.334E+03   0.222E+01 -.274E+02 0.247E+02
   0.206E+03 -.215E+03 0.352E+03   -.215E+03 0.233E+03 -.368E+03   0.914E+01 -.185E+02 0.161E+02
   0.976E+02 -.194E+03 -.421E+03   -.111E+03 0.209E+03 0.434E+03   0.131E+02 -.155E+02 -.132E+02
   -.170E+03 -.124E+02 0.297E+03   0.166E+03 0.388E+02 -.321E+03   0.334E+01 -.265E+02 0.236E+02
   -.867E+02 -.202E+03 -.196E+03   0.634E+02 0.218E+03 0.210E+03   0.233E+02 -.157E+02 -.143E+02
   0.144E+03 -.136E+03 0.183E+03   -.169E+03 0.127E+03 -.191E+03   0.251E+02 0.921E+01 0.833E+01
   -.138E+03 -.384E+02 0.513E+03   0.136E+03 0.530E+02 -.530E+03   0.202E+01 -.146E+02 0.175E+02
   0.158E+02 0.159E+03 -.369E+03   -.736E+01 -.148E+03 0.397E+03   -.847E+01 -.106E+02 -.288E+02
   0.266E+02 0.113E+03 0.408E+03   -.284E+02 -.919E+02 -.435E+03   0.175E+01 -.208E+02 0.267E+02
   0.456E+02 0.125E+03 -.316E+03   -.657E+02 -.109E+03 0.341E+03   0.202E+02 -.156E+02 -.255E+02
   -.152E+03 0.122E+03 0.301E+03   0.139E+03 -.123E+03 -.330E+03   0.129E+02 0.105E+01 0.294E+02
   0.246E+00 0.783E+02 -.372E+03   -.197E+02 -.608E+02 0.398E+03   0.194E+02 -.175E+02 -.260E+02
   0.758E+02 0.165E+03 0.324E+03   -.561E+02 -.170E+03 -.351E+03   -.199E+02 0.542E+01 0.270E+02
   0.195E+03 0.472E+02 -.274E+03   -.194E+03 -.694E+02 0.294E+03   -.169E-01 0.223E+02 -.202E+02
   -.158E+03 -.798E+02 0.404E+03   0.143E+03 0.789E+02 -.434E+03   0.147E+02 0.942E+00 0.297E+02
   -.258E+03 -.405E+03 0.110E+03   0.267E+03 0.424E+03 -.117E+03   -.962E+01 -.195E+02 0.625E+01
   0.628E+02 -.391E+03 0.465E+02   -.491E+02 0.410E+03 -.692E+02   -.138E+02 -.187E+02 0.227E+02
   0.341E+03 0.288E+02 -.931E+02   -.368E+03 -.883E+01 0.957E+02   0.270E+02 -.201E+02 -.264E+01
   -.218E+03 0.284E+03 0.334E+01   0.239E+03 -.316E+03 -.828E+01   -.209E+02 0.324E+02 0.498E+01
   -.124E+03 -.492E+03 0.660E+01   0.127E+03 0.517E+03 -.900E+01   -.324E+01 -.253E+02 0.242E+01
   0.489E+03 -.135E+03 -.105E+03   -.513E+03 0.148E+03 0.112E+03   0.237E+02 -.128E+02 -.647E+01
   -.195E+03 0.243E+03 0.118E+02   0.216E+03 -.274E+03 -.162E+02   -.204E+02 0.313E+02 0.441E+01
   0.475E+03 -.180E+03 0.221E+02   -.499E+03 0.190E+03 -.198E+02   0.242E+02 -.102E+02 -.232E+01
   -.157E+03 0.388E+03 -.229E+02   0.156E+03 -.424E+03 0.173E+02   0.106E+01 0.358E+02 0.561E+01
   0.210E+03 -.401E+03 -.157E+02   -.221E+03 0.420E+03 0.159E+02   0.105E+02 -.187E+02 -.130E+00
   -.442E+03 0.614E+02 -.155E+03   0.466E+03 -.675E+02 0.165E+03   -.243E+02 0.623E+01 -.105E+02
   0.297E+03 -.245E+03 0.385E+02   -.294E+03 0.277E+03 -.288E+02   -.335E+01 -.318E+02 -.971E+01
   0.200E+03 -.379E+03 -.233E+02   -.212E+03 0.398E+03 0.245E+02   0.117E+02 -.190E+02 -.119E+01
   -.338E+03 -.126E+03 -.613E+02   0.371E+03 0.133E+03 0.786E+02   -.331E+02 -.726E+01 -.175E+02
   -.432E+03 0.104E+03 -.214E+03   0.463E+03 -.914E+02 0.221E+03   -.305E+02 -.128E+02 -.733E+01
   0.190E+03 0.399E+03 0.175E+03   -.219E+03 -.418E+03 -.184E+03   0.284E+02 0.192E+02 0.872E+01
   0.208E+03 0.292E+03 0.112E+03   -.240E+03 -.303E+03 -.116E+03   0.324E+02 0.113E+02 0.462E+01
   0.379E+02 0.428E+03 0.188E+03   -.618E+02 -.449E+03 -.194E+03   0.240E+02 0.206E+02 0.605E+01
   -.580E+02 -.950E+02 -.352E+03   0.368E+02 0.993E+02 0.378E+03   0.212E+02 -.429E+01 -.268E+02
   -.102E+03 -.115E+03 -.493E+03   0.113E+03 0.120E+03 0.520E+03   -.111E+02 -.415E+01 -.265E+02
   0.197E+03 0.600E+02 -.352E+03   -.196E+03 -.830E+02 0.379E+03   -.104E+01 0.231E+02 -.278E+02
   0.167E+03 0.277E+03 0.264E+03   -.154E+03 -.297E+03 -.280E+03   -.135E+02 0.197E+02 0.166E+02
   -.165E+03 -.128E+03 0.302E+03   0.185E+03 0.115E+03 -.328E+03   -.198E+02 0.125E+02 0.265E+02
   0.243E+03 0.796E+02 -.370E+03   -.242E+03 -.103E+03 0.397E+03   -.108E+01 0.237E+02 -.276E+02
   0.586E+02 0.143E+03 0.284E+03   -.373E+02 -.154E+03 -.303E+03   -.213E+02 0.108E+02 0.192E+02
   0.110E+03 0.203E+02 -.311E+03   -.108E+03 -.422E+02 0.337E+03   -.232E+01 0.220E+02 -.262E+02
   -.119E+03 -.541E+01 0.300E+03   0.114E+03 0.287E+02 -.323E+03   0.538E+01 -.234E+02 0.230E+02
   -.241E+03 -.238E+03 0.410E+03   0.260E+03 0.225E+03 -.438E+03   -.197E+02 0.137E+02 0.280E+02
   -.114E+03 -.109E+03 -.532E+03   0.123E+03 0.106E+03 0.557E+03   -.961E+01 0.283E+01 -.242E+02
   0.169E+03 0.434E+03 0.353E+03   -.158E+03 -.452E+03 -.373E+03   -.104E+02 0.187E+02 0.204E+02
   0.126E+03 0.699E+02 0.491E+03   -.130E+03 -.789E+02 -.517E+03   0.363E+01 0.901E+01 0.261E+02
   -.243E+03 -.426E+02 -.347E+03   0.249E+03 0.233E+02 0.371E+03   -.592E+01 0.194E+02 -.243E+02
   0.251E+03 -.255E+02 0.562E+03   -.256E+03 0.183E+02 -.587E+03   0.551E+01 0.714E+01 0.256E+02
   0.476E+02 -.887E+02 0.365E+03   -.623E+02 0.743E+02 -.392E+03   0.147E+02 0.144E+02 0.278E+02
   -.926E+02 0.124E+03 -.245E+03   0.112E+03 -.109E+03 0.261E+03   -.194E+02 -.153E+02 -.163E+02
   -.356E+03 0.247E+01 -.386E+03   0.366E+03 -.212E+02 0.410E+03   -.966E+01 0.188E+02 -.237E+02
   0.135E+02 -.387E+02 0.803E+02   -.861E+01 0.296E+02 -.572E+02   -.495E+01 0.912E+01 -.233E+02
   0.273E+02 -.870E+01 -.669E+01   -.216E+02 -.359E+00 0.362E+01   -.574E+01 0.909E+01 0.308E+01
   0.190E+03 0.234E+03 0.261E+02   -.204E+03 -.244E+03 -.199E+00   0.146E+02 0.966E+01 -.260E+02
   -.234E+03 -.705E+02 -.867E+02   0.241E+03 0.747E+02 0.596E+02   -.800E+01 -.422E+01 0.270E+02
   0.244E+03 0.286E+03 0.403E+02   -.253E+03 -.291E+03 -.145E+02   0.833E+01 0.431E+01 -.259E+02
   0.141E+03 0.167E+03 0.828E+02   -.153E+03 -.176E+03 -.588E+02   0.117E+02 0.873E+01 -.242E+02
   -.245E+03 -.281E+02 0.708E+02   0.266E+03 0.313E+02 -.509E+02   -.211E+02 -.321E+01 -.199E+02
   -.375E+03 -.625E+02 -.926E+02   0.383E+03 0.649E+02 0.650E+02   -.784E+01 -.247E+01 0.277E+02
   0.890E+02 -.167E+03 -.295E+02   -.849E+02 0.160E+03 0.308E+02   -.409E+01 0.697E+01 -.121E+01
   0.132E+03 0.504E+02 -.734E+02   -.123E+03 -.517E+02 0.470E+02   -.873E+01 0.129E+01 0.265E+02
   -.203E+03 0.261E+03 -.406E+02   0.218E+03 -.273E+03 0.420E+02   -.147E+02 0.119E+02 -.146E+01
   0.319E+03 0.413E+02 -.731E+02   -.319E+03 -.422E+02 0.476E+02   0.287E+00 0.949E+00 0.257E+02
   0.827E+02 0.238E+02 -.295E+02   -.800E+02 -.243E+02 0.418E+01   -.269E+01 0.489E+00 0.253E+02
   -.138E+03 0.247E+03 -.352E+02   0.146E+03 -.269E+03 0.136E+02   -.814E+01 0.223E+02 0.216E+02
   -.297E+03 0.386E+03 -.495E+02   0.309E+03 -.401E+03 0.505E+02   -.127E+02 0.150E+02 -.924E+00
   -.136E+03 -.116E+03 0.193E+02   0.135E+03 0.113E+03 0.750E+01   0.882E+00 0.341E+01 -.269E+02
   -.523E+02 -.119E+03 -.755E+02   0.517E+02 0.121E+03 0.534E+02   0.602E+00 -.246E+01 0.221E+02
   -.172E+03 -.262E+03 0.220E+02   0.172E+03 0.260E+03 0.676E+01   -.134E+00 0.156E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.694E+01 0.204E+02 0.764E+01   -.540E-12 0.853E-12 -.124E-11   0.735E+01 -.204E+02 -.762E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19443      3.81998      3.45055        -0.049979      0.014283      0.104294
     -1.51374     10.52001     10.45768         0.020233      0.004436      0.020082
      5.37644      6.66259      6.07730         0.037559      0.006834     -0.005909
      1.73938      5.46557     10.38264        -0.005475     -0.019608      0.030803
      8.54693      1.54664      6.09709         0.009454      0.002586     -0.017629
     -1.42598     10.74238      7.29281         0.006355      0.015480     -0.036312
      5.35982      6.62616      2.88776         0.006290      0.018128     -0.046829
      1.53870      5.47896      7.26430         0.003646     -0.011872     -0.021910
      8.50132      1.38415      2.98365        -0.009552     -0.025951      0.006820
     -1.41515      2.69111      1.58161         0.050135     -0.024778      0.047735
     -1.43142      5.42623     10.47038        -0.003315      0.061661      0.055512
      2.98053      8.21067      7.15358        -0.039964      0.048432     -0.019044
      5.40077      1.53312      6.21823        -0.017779     -0.017567      0.012131
     10.85859      0.20115     11.74524         0.034887      0.004445     -0.017642
     10.01785      4.18097      2.78330         0.072518     -0.021143      0.035794
     -2.90905      8.12578      7.13156        -0.036663     -0.045000     -0.041479
      4.10433      3.88489      2.79929        -0.005071      0.045754     -0.010404
      5.27528      9.39637      1.65512        -0.002338     -0.021660      0.019382
     -3.67681     11.91307      1.52406        -0.072058     -0.009766      0.002964
      1.47920     10.82625     10.63197        -0.003084     -0.008461      0.013633
      8.48443      9.31490     11.77743         0.016009     -0.004723     -0.003980
      1.71079      2.75982     11.72009         0.017459      0.012898     -0.012849
      8.41763      6.71957      6.22567        -0.028296      0.030049     -0.031433
     -1.51322      5.34613      7.29019         0.020861     -0.052486     -0.015147
      8.44924      9.31383      1.59311         0.002944      0.077964      0.094629
     -3.78695     12.02569     11.67336        -0.079600      0.139891     -0.070195
      5.47697      1.14546      2.99353        -0.049795     -0.015178     -0.036949
      5.36622      9.46022     11.73615         0.027780     -0.074833      0.043307
      3.10137      8.17800     10.39828        -0.015002     -0.028773      0.094896
     10.10636      4.11267      6.03744         0.047697     -0.057349     -0.029529
     -1.30008      2.65324     11.66021         0.034462     -0.034741     -0.016158
      1.57727     10.90640      7.36409        -0.049391      0.034874      0.017983
     -3.02808      7.97285     10.37586        -0.024911      0.041672      0.022339
      1.61260      2.52871      1.66104        -0.084459     -0.002819      0.040420
     10.87103      0.11946      1.70108         0.054378      0.075304      0.155183
      8.36480      6.73088      2.95496        -0.094490      0.075991      0.090012
      3.79559      4.09587      6.02182         0.008313     -0.040532     -0.038522
     11.67287      1.25993      2.30253        -0.028439     -0.094007     -0.029670
     -2.25572      9.16338     11.03973        -0.010113      0.001407     -0.008983
      0.21650      5.84810     10.65852        -0.006081     -0.012407      0.013444
     -1.93123      6.65616      6.69474        -0.003033      0.009127     -0.025593
      1.81311      6.96515      6.80112         0.011718      0.027182     -0.007372
      7.07297      1.94192      6.49134         0.029102     -0.033027     -0.020599
      4.89704     10.79115     11.21638        -0.021536      0.062697     -0.035886
      7.01299      9.66766      1.91363         0.009008     -0.015479      0.011097
     -4.84378     10.92875     11.51458         0.008273     -0.049095      0.015384
      8.79278      2.89930      2.52047         0.111039      0.009863     -0.014578
      4.54093      5.30311      6.61201         0.022175      0.028319     -0.003568
      5.02031      2.44535      2.32676        -0.016159     -0.058249      0.033210
      2.23862      9.23690     11.02663        -0.007529     -0.003941      0.001840
      0.16421     10.85208      6.74918         0.003646      0.009569      0.007903
      9.26164      5.17824      6.66288        -0.028651      0.045619      0.003365
      0.10539      2.58415     11.04969        -0.082007      0.024781     -0.024446
      2.17190      1.15289      2.06561         0.059012     -0.041952      0.023998
      6.96331      6.70448      2.33230         0.032840     -0.001616      0.011175
     11.50714      4.05723      2.03899        -0.081676      0.017186      0.020357
     -2.58238     11.73283     10.75108         0.002697     -0.016762     -0.003586
     -1.93199      4.00610     11.32589        -0.000010     -0.009662      0.006325
     -2.27686      4.15887      6.54713         0.000297      0.028527      0.014764
      4.49614      7.92956      6.44297         0.023012     -0.013302      0.011529
      4.84085      0.14802      7.04655         0.012842     -0.017967      0.008160
      4.57240      8.29546     10.99676        -0.014664      0.006227     -0.005266
      4.71290      8.00612      2.44697         0.030504      0.030111     -0.027331
     -2.17079     11.98021      2.39319         0.036998      0.054708     -0.018640
     -4.50689      7.97067      6.64839         0.050776      0.011565      0.023513
      2.35542      4.24184     11.17476        -0.021471      0.028935     -0.003590
      2.48243      3.63709      2.22620         0.049751      0.025275      0.016433
      9.27467      0.08811     11.22812        -0.033358      0.012729     -0.006394
      8.95433      8.15519      2.54539         0.001492      0.001085     -0.039955
      9.09591      0.25929      6.96997        -0.000229      0.011866     -0.004909
      2.29575      4.30980      6.38104        -0.006194      0.002945      0.022155
     -4.50414      8.16508     10.71869         0.032366     -0.007563     -0.008274
      9.37949      0.28941      2.14862         0.007206     -0.001576     -0.037533
      0.20862      2.66791      2.22463         0.045698      0.004864     -0.001974
     -0.14677     10.73167     11.19848        -0.026633      0.005540     -0.023735
     -2.50977      6.69671     11.00566        -0.022244     -0.021610      0.024151
     -0.03677      5.03905      6.98009        -0.029176     -0.009223      0.003385
      2.41690      9.82125      6.73117         0.030577     -0.055692     -0.012098
      4.30184      2.83082      6.67306        -0.003395     -0.015681      0.024901
      6.80748      9.19046     11.35843         0.003467      0.002492      0.002140
      4.43707     10.80273      2.24400        -0.020567      0.047144     -0.002901
      2.58100      1.33222     11.20589         0.055633     -0.105999      0.012125
      9.25068      5.70296      2.30477         0.023590      0.002649     -0.049506
      6.80058      6.60404      6.76008        -0.050071      0.003752     -0.012308
      6.97301      0.91416      2.62131         0.012540     -0.044489      0.015120
     -2.07199      9.50435      6.55463         0.014160      0.006335      0.008408
      2.67910      6.77421     10.83520        -0.017630      0.021542     -0.013752
      4.73317      5.34848      2.18609        -0.009006     -0.038470      0.002803
     11.71734      1.58291     11.12865         0.012197      0.010869      0.008429
     -4.47758     10.40406      1.84905        -0.009798     -0.028959     -0.022169
      9.65302      2.71170      6.50170         0.006315     -0.000765      0.009003
     -1.19680      2.47057     13.16404        -0.012631     -0.007424     -0.031538
     -1.34312     10.42001      8.87907         0.009469     -0.004626      0.015141
     -1.79551      5.17174      8.75571        -0.001518     -0.002190      0.017110
      3.21720      8.27540      8.90796        -0.036177     -0.003776     -0.048491
      5.28431      1.18681      4.48817         0.037360      0.012690     -0.007732
      5.12397      9.28413     13.21833         0.024069      0.006295     -0.051869
     -3.28114     12.06671     13.11037        -0.027918     -0.009369      0.016493
     10.22931      4.18621      4.54792        -0.005903      0.012242      0.010655
      5.46020      6.48756      4.47622         0.008237     -0.009145      0.051604
     -2.78759      7.99602      8.89486         0.023178      0.010121     -0.025808
      1.94778      5.23403      8.78856        -0.003310      0.001049     -0.018536
      3.89681      4.00764      4.52689        -0.011542      0.009827      0.025031
     10.91691      0.11930      0.19682         0.015254     -0.003035     -0.105303
      8.60285      8.81871      0.16636        -0.008898     -0.024440     -0.092019
      8.79446      1.15260      4.55030        -0.028501      0.007830      0.016550
      1.51908     10.79924      8.85891         0.005320     -0.006979      0.013798
      1.60092      2.62510      0.14547         0.007167     -0.045786     -0.049942
      8.38024      6.68554      4.44426         0.017325      0.005858     -0.061645
 -----------------------------------------------------------------------------------
    total drift:                                0.405230      0.006850      0.011902


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38782342 eV

  energy  without entropy=    -1006.38782342  energy(sigma->0) =    -1006.38782342
 
 d Force = 0.1882265E-02[-0.557E-03, 0.432E-02]  d Energy = 0.1647806E-02 0.234E-03
 d Force = 0.4685661E+01[ 0.469E+01, 0.468E+01]  d Ewald  = 0.7592417E+01-0.291E+01


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


    POTLOK:  cpu time      2.3155: real time      2.3222


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


 stress matrix after NEB project (eV)
     -0.10985     -0.22576     -0.16559
     -0.22573      0.01691      0.16215
     -0.16529      0.16082     -0.02481
  FORCES: max atom, RMS     0.180858    0.060823
  FORCE total and by dimension    0.635014    0.155183
  Stress total and by dimension    0.470946    0.225757


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


    WAVPRE:  cpu time      0.0188: real time      0.0190
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0025

 real space projection operators:
  total allocation   :      43099.67 KBytes
  max/ min on nodes  :       1484.73        918.23

    ORTHCH:  cpu time      0.1712: real time      0.1716
    POTLOK:  cpu time      2.3618: real time      2.3682
    EDDIAG:  cpu time      0.4988: real time      0.5005
     LOOP+:  cpu time    277.1112: real time    277.8909


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.8107: real time      2.8185
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8186: real time      2.8264

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.5354070E-03  (-0.1133305E-01)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622047 magnetization      -0.0337880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.13616069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29399532
  PAW double counting   =     84741.72344778   -92175.12322784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.90265979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38835873 eV

  energy without entropy =    -1006.38835873  energy(sigma->0) =    -1006.38835873


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




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


    TRIAL :  cpu time      2.9928: real time      3.0013
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9943: real time      3.0029

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.3706535E-03  (-0.3706540E-03)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622047 magnetization      -0.0337880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.13616069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29399532
  PAW double counting   =     84741.72344778   -92175.12322784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.90303044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38872939 eV

  energy without entropy =    -1006.38872939  energy(sigma->0) =    -1006.38872939


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




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


    TRIAL :  cpu time      3.3578: real time      3.3676
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3588: real time      3.3689

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.2509386E-04  (-0.2509348E-04)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622047 magnetization      -0.0337880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.13616069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29399532
  PAW double counting   =     84741.72344778   -92175.12322784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.90305554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38875448 eV

  energy without entropy =    -1006.38875448  energy(sigma->0) =    -1006.38875448


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2494: real time      3.2586
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2503: real time      3.2599

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1788008E-05  (-0.1787339E-05)
 number of electron     770.9999998 magnetization      -1.0000000
 augmentation part      164.1622047 magnetization      -0.0337880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.13616069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29399532
  PAW double counting   =     84741.72344778   -92175.12322784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.90305732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38875627 eV

  energy without entropy =    -1006.38875627  energy(sigma->0) =    -1006.38875627


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      2.7597: real time      2.7677
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      2.8981: real time      2.9066

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.2670567E-06  (-0.2666604E-06)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1622863 magnetization      -0.0336717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.13616069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29399532
  PAW double counting   =     84741.72344778   -92175.12322784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.90305759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38875653 eV

  energy without entropy =    -1006.38875653  energy(sigma->0) =    -1006.38875653


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4373
    SETDIJ:  cpu time      1.7717: real time      1.7765
    TRIAL :  cpu time      1.7285: real time      1.7339
    CORREC:  cpu time      3.0791: real time      3.0880
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.1536: real time      7.1768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4223788E-04  (-0.4378684E-05)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1626052 magnetization      -0.0336528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63882.99103557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28873365
  PAW double counting   =     84740.72309752   -92174.11446610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.05129028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38871430 eV

  energy without entropy =    -1006.38871430  energy(sigma->0) =    -1006.38871430


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4351
    SETDIJ:  cpu time      1.8599: real time      1.8649
    TRIAL :  cpu time      1.7898: real time      1.7951
    CORREC:  cpu time      3.2285: real time      3.2381
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.4616: real time      7.4836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3310997E-05  (-0.1486493E-04)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1622995 magnetization      -0.0335805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.04986178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29114562
  PAW double counting   =     84740.78600110   -92174.20673858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.96551046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38871761 eV

  energy without entropy =    -1006.38871761  energy(sigma->0) =    -1006.38871761


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4876
    SETDIJ:  cpu time      1.8714: real time      1.8766
    TRIAL :  cpu time      1.7957: real time      1.8011
    CORREC:  cpu time      3.2205: real time      3.2296
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.5197: real time      7.5414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443808E-04  (-0.5549978E-05)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1626875 magnetization      -0.0336050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63882.99056386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28964598
  PAW double counting   =     84740.68181010   -92174.06413130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.06173946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38873205 eV

  energy without entropy =    -1006.38873205  energy(sigma->0) =    -1006.38873205


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4405
    SETDIJ:  cpu time      1.8433: real time      1.8482
    TRIAL :  cpu time      1.8087: real time      1.8141
    CORREC:  cpu time      3.1441: real time      3.1533
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3789: real time      7.4006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3828667E-05  (-0.1875680E-05)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624661 magnetization      -0.0336351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.06232296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29298750
  PAW double counting   =     84740.74750077   -92174.16306331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.96008436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38873587 eV

  energy without entropy =    -1006.38873587  energy(sigma->0) =    -1006.38873587


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4519
    SETDIJ:  cpu time      1.8426: real time      1.8477
    TRIAL :  cpu time      1.7392: real time      1.7445
    CORREC:  cpu time      3.3803: real time      3.3899
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5518: real time      7.5735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2341039E-05  (-0.1622160E-05)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624814 magnetization      -0.0336622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.02523469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29169010
  PAW double counting   =     84740.70206175   -92174.09537562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.01812625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38873822 eV

  energy without entropy =    -1006.38873822  energy(sigma->0) =    -1006.38873822


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4309: real time      0.4323
    SETDIJ:  cpu time      1.8405: real time      1.8454
    TRIAL :  cpu time      1.8741: real time      1.8796
    CORREC:  cpu time      3.2443: real time      3.2540
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.5383: real time      7.5605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2344997E-05  (-0.1169942E-05)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1625095 magnetization      -0.0336508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.03805603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29210628
  PAW double counting   =     84740.72154567   -92174.11730067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.00328230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874056 eV

  energy without entropy =    -1006.38874056  energy(sigma->0) =    -1006.38874056


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4929
    SETDIJ:  cpu time      1.8369: real time      1.8420
    TRIAL :  cpu time      1.7559: real time      1.7613
    CORREC:  cpu time      3.1710: real time      3.1801
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.4078: real time      7.4291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4188332E-06  (-0.5995661E-06)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1623960 magnetization      -0.0336223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.04924449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29237999
  PAW double counting   =     84740.73979458   -92174.13954234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.98837521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874098 eV

  energy without entropy =    -1006.38874098  energy(sigma->0) =    -1006.38874098


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




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


    POTLOK:  cpu time      0.4346: real time      0.4361
    SETDIJ:  cpu time      1.8636: real time      1.8686
    TRIAL :  cpu time      1.8497: real time      1.8552
    CORREC:  cpu time      3.1552: real time      3.1643
    CHARGE:  cpu time      0.1407: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.4447: real time      7.4667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5454349E-06  (-0.6284210E-06)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624535 magnetization      -0.0335970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.02694276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29144539
  PAW double counting   =     84740.71552564   -92174.10473626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.02028002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874153 eV

  energy without entropy =    -1006.38874153  energy(sigma->0) =    -1006.38874153


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4326
    SETDIJ:  cpu time      1.8966: real time      1.9018
    TRIAL :  cpu time      1.7206: real time      1.7258
    CORREC:  cpu time      3.1406: real time      3.1495
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3291: real time      7.3503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9509677E-07  (-0.3688534E-06)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1625045 magnetization      -0.0336160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.03640279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29171519
  PAW double counting   =     84740.72962742   -92174.12513962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.00478831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874162 eV

  energy without entropy =    -1006.38874162  energy(sigma->0) =    -1006.38874162


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4367
    SETDIJ:  cpu time      1.8646: real time      1.8696
    TRIAL :  cpu time      1.7992: real time      1.8046
    CORREC:  cpu time      3.2091: real time      3.2182
    CHARGE:  cpu time      0.1449: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4542: real time      7.4759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2874149E-06  (-0.4400015E-06)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624613 magnetization      -0.0336358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.04636007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29209570
  PAW double counting   =     84740.74215557   -92174.14282008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.99005951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874191 eV

  energy without entropy =    -1006.38874191  energy(sigma->0) =    -1006.38874191


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4648
    SETDIJ:  cpu time      1.8687: real time      1.8739
    TRIAL :  cpu time      1.8121: real time      1.8177
    CORREC:  cpu time      3.2627: real time      3.2719
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.5633: real time      7.5850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3272580E-06  (-0.1397878E-06)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624625 magnetization      -0.0336287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.03950373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29179651
  PAW double counting   =     84740.73599749   -92174.13302221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21615.00025678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874223 eV

  energy without entropy =    -1006.38874223  energy(sigma->0) =    -1006.38874223


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4425
    SETDIJ:  cpu time      1.8481: real time      1.8533
    TRIAL :  cpu time      1.8429: real time      1.8483
    CORREC:  cpu time      3.1477: real time      3.1568
    EDDIAG:  cpu time      0.5103: real time      0.5119
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.9350: real time      7.9579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2357410E-07  (-0.7529088E-07)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624614 magnetization      -0.0336249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86324434
  Ewald energy   TEWEN  =     -5893.38383946
  -Hartree energ DENC   =    -63883.04003104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29180081
  PAW double counting   =     84740.73651056   -92174.13378259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.99948644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38874221 eV

  energy without entropy =    -1006.38874221  energy(sigma->0) =    -1006.38874221


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


  average scaling for gradient   0.6454


 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 -86.5623       2 -52.8073       3 -52.0588       4 -52.4805       5 -53.3477
       6 -52.1427       7 -52.2617       8 -53.2044       9 -53.4727      10-104.5539
      11-105.3407      12-105.1153      13-105.1225      14-104.7065      15-105.0965
      16-104.4613      17-105.2060      18-105.5299      19-105.8025      20-104.5923
      21-106.0647      22-105.0268      23-104.4827      24 -85.6415      25 -85.5373
      26 -85.1188      27 -85.1168      28 -85.3668      29 -85.3981      30 -85.6401
      31 -84.2775      32 -85.0866      33 -84.9218      34 -84.3675      35 -84.8610
      36 -85.4109      37 -85.0828      38-124.8407      39-125.7555      40-124.0565
      41-125.3050      42-124.2488      43-124.2640      44-125.2111      45-125.5401
      46-125.4191      47-125.0471      48-125.5604      49-125.2330      50-125.1883
      51-125.5702      52-125.3340      53-124.5804      54-124.8331      55-125.8453
      56-122.6160      57-125.7777      58-124.6298      59-126.7644      60-123.5956
      61-123.6275      62-126.5643      63-123.8275      64-125.1661      65-122.3513
      66-123.7859      67-124.5637      68-122.4700      69-126.6456      70-125.8241
      71-125.7963      72-125.2231      73-125.7903      74-124.5237      75-123.8711
      76-125.0110      77-126.2337      78-125.0682      79-125.0504      80-125.5195
      81-125.0327      82-125.0470      83-125.3351      84-123.4923      85-125.9957
      86-123.5485      87-125.8039      88-123.8109      89-124.5192      90-125.5643
      91-126.2460      92-124.5822      93-124.8047      94-125.5053      95-125.3360
      96-125.1508      97-125.4459      98-125.3380      99-125.4958     100-124.5592
     101-124.9666     102-124.9991     103-125.1525     104-124.9902     105-125.6332
     106-125.4062     107-125.0705     108-124.7357     109-125.2537
 
 
 
 E-fermi :   1.2280     XC(G=0):  -6.8503     alpha+bet : -6.3332

 Fermi energy:         1.2280423471

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4236      1.00000
      2    -139.2953      1.00000
      3    -139.1485      1.00000
      4    -138.7428      1.00000
      5    -138.4215      1.00000
      6    -138.1981      1.00000
      7    -138.0760      1.00000
      8    -137.9936      1.00000
      9    -113.8645      1.00000
     10    -106.8898      1.00000
     11    -106.6278      1.00000
     12    -106.3544      1.00000
     13    -106.1637      1.00000
     14    -106.0287      1.00000
     15    -105.9466      1.00000
     16    -105.9395      1.00000
     17    -105.9209      1.00000
     18    -105.8499      1.00000
     19    -105.5290      1.00000
     20    -105.4141      1.00000
     21    -105.3772      1.00000
     22    -105.3075      1.00000
     23    -105.2848      1.00000
     24     -93.6616      1.00000
     25     -93.6450      1.00000
     26     -93.6191      1.00000
     27     -93.5425      1.00000
     28     -93.5259      1.00000
     29     -93.4688      1.00000
     30     -93.4037      1.00000
     31     -93.3689      1.00000
     32     -93.3240      1.00000
     33     -92.9940      1.00000
     34     -92.9686      1.00000
     35     -92.9104      1.00000
     36     -92.6808      1.00000
     37     -92.6408      1.00000
     38     -92.5886      1.00000
     39     -92.4709      1.00000
     40     -92.4037      1.00000
     41     -92.3597      1.00000
     42     -92.3447      1.00000
     43     -92.2979      1.00000
     44     -92.2647      1.00000
     45     -92.2290      1.00000
     46     -92.2079      1.00000
     47     -92.1537      1.00000
     48     -69.7987      1.00000
     49     -69.7864      1.00000
     50     -69.6935      1.00000
     51     -66.6330      1.00000
     52     -66.6191      1.00000
     53     -66.6037      1.00000
     54     -66.3733      1.00000
     55     -66.3521      1.00000
     56     -66.3433      1.00000
     57     -66.1141      1.00000
     58     -66.0888      1.00000
     59     -66.0460      1.00000
     60     -65.9238      1.00000
     61     -65.8891      1.00000
     62     -65.8655      1.00000
     63     -65.7872      1.00000
     64     -65.7667      1.00000
     65     -65.7206      1.00000
     66     -65.7096      1.00000
     67     -65.7094      1.00000
     68     -65.6886      1.00000
     69     -65.6776      1.00000
     70     -65.6672      1.00000
     71     -65.6577      1.00000
     72     -65.6389      1.00000
     73     -65.6359      1.00000
     74     -65.6058      1.00000
     75     -65.5900      1.00000
     76     -65.5858      1.00000
     77     -65.5442      1.00000
     78     -65.2991      1.00000
     79     -65.2713      1.00000
     80     -65.2002      1.00000
     81     -65.1952      1.00000
     82     -65.1489      1.00000
     83     -65.1369      1.00000
     84     -65.1241      1.00000
     85     -65.0911      1.00000
     86     -65.0828      1.00000
     87     -65.0703      1.00000
     88     -65.0531      1.00000
     89     -65.0488      1.00000
     90     -65.0161      1.00000
     91     -64.9637      1.00000
     92     -64.9493      1.00000
     93     -25.4604      1.00000
     94     -25.3584      1.00000
     95     -25.2253      1.00000
     96     -24.5632      1.00000
     97     -24.5373      1.00000
     98     -24.5227      1.00000
     99     -24.4694      1.00000
    100     -24.3724      1.00000
    101     -24.2843      1.00000
    102     -24.2507      1.00000
    103     -24.1723      1.00000
    104     -24.0768      1.00000
    105     -23.7268      1.00000
    106     -23.6074      1.00000
    107     -23.2396      1.00000
    108     -22.8876      1.00000
    109     -22.8632      1.00000
    110     -22.7784      1.00000
    111     -22.7353      1.00000
    112     -22.6501      1.00000
    113     -22.6191      1.00000
    114     -22.4694      1.00000
    115     -22.4260      1.00000
    116     -22.3964      1.00000
    117     -22.3694      1.00000
    118     -22.3013      1.00000
    119     -22.2549      1.00000
    120     -22.2346      1.00000
    121     -22.1579      1.00000
    122     -22.1533      1.00000
    123     -22.1354      1.00000
    124     -22.1056      1.00000
    125     -22.0902      1.00000
    126     -22.0433      1.00000
    127     -21.9758      1.00000
    128     -21.9441      1.00000
    129     -21.9290      1.00000
    130     -21.9085      1.00000
    131     -21.8889      1.00000
    132     -21.8503      1.00000
    133     -21.8402      1.00000
    134     -21.7826      1.00000
    135     -21.7578      1.00000
    136     -21.7491      1.00000
    137     -21.6952      1.00000
    138     -21.6692      1.00000
    139     -21.6430      1.00000
    140     -21.6159      1.00000
    141     -21.5496      1.00000
    142     -21.5117      1.00000
    143     -21.4273      1.00000
    144     -21.3158      1.00000
    145     -21.2659      1.00000
    146     -21.2397      1.00000
    147     -21.2307      1.00000
    148     -21.1789      1.00000
    149     -21.1289      1.00000
    150     -21.0712      1.00000
    151     -20.7151      1.00000
    152     -20.6621      1.00000
    153     -20.5301      1.00000
    154     -20.4870      1.00000
    155     -20.4245      1.00000
    156     -20.2137      1.00000
    157     -20.1563      1.00000
    158     -20.1133      1.00000
    159     -20.0576      1.00000
    160     -19.8694      1.00000
    161     -19.7959      1.00000
    162     -18.6914      1.00000
    163     -18.5540      1.00000
    164     -18.4129      1.00000
    165     -13.8522      1.00000
    166     -13.4916      1.00000
    167     -13.3872      1.00000
    168     -12.7349      1.00000
    169     -12.5252      1.00000
    170     -12.3723      1.00000
    171     -12.2361      1.00000
    172     -11.7011      1.00000
    173     -11.5967      1.00000
    174     -11.5511      1.00000
    175     -11.4922      1.00000
    176     -11.2801      1.00000
    177     -11.1217      1.00000
    178     -10.9061      1.00000
    179     -10.7563      1.00000
    180     -10.5746      1.00000
    181     -10.4589      1.00000
    182     -10.4067      1.00000
    183     -10.1558      1.00000
    184     -10.1257      1.00000
    185     -10.0489      1.00000
    186     -10.0037      1.00000
    187      -9.9227      1.00000
    188      -9.8490      1.00000
    189      -9.7968      1.00000
    190      -9.7177      1.00000
    191      -9.6568      1.00000
    192      -9.6030      1.00000
    193      -9.5806      1.00000
    194      -9.4686      1.00000
    195      -9.4018      1.00000
    196      -9.3779      1.00000
    197      -9.3093      1.00000
    198      -9.1935      1.00000
    199      -9.1522      1.00000
    200      -9.1267      1.00000
    201      -9.0614      1.00000
    202      -9.0110      1.00000
    203      -8.9897      1.00000
    204      -8.9308      1.00000
    205      -8.8629      1.00000
    206      -8.7733      1.00000
    207      -8.7290      1.00000
    208      -8.6789      1.00000
    209      -8.6332      1.00000
    210      -8.6002      1.00000
    211      -8.5480      1.00000
    212      -8.5360      1.00000
    213      -8.4754      1.00000
    214      -8.4189      1.00000
    215      -8.3786      1.00000
    216      -8.3276      1.00000
    217      -8.1957      1.00000
    218      -8.1614      1.00000
    219      -7.9257      1.00000
    220      -7.8588      1.00000
    221      -7.7048      1.00000
    222      -7.6663      1.00000
    223      -7.6539      1.00000
    224      -7.4995      1.00000
    225      -7.3764      1.00000
    226      -7.3123      1.00000
    227      -7.2312      1.00000
    228      -7.1651      1.00000
    229      -6.9938      1.00000
    230      -6.8986      1.00000
    231      -6.8510      1.00000
    232      -6.8346      1.00000
    233      -6.7985      1.00000
    234      -6.7931      1.00000
    235      -6.6874      1.00000
    236      -6.6686      1.00000
    237      -6.6177      1.00000
    238      -6.5498      1.00000
    239      -6.5358      1.00000
    240      -6.5185      1.00000
    241      -6.4963      1.00000
    242      -6.4252      1.00000
    243      -6.4096      1.00000
    244      -6.3694      1.00000
    245      -6.3511      1.00000
    246      -6.3288      1.00000
    247      -6.3075      1.00000
    248      -6.2809      1.00000
    249      -6.2704      1.00000
    250      -6.2533      1.00000
    251      -6.2355      1.00000
    252      -6.2107      1.00000
    253      -6.1615      1.00000
    254      -6.1576      1.00000
    255      -6.1181      1.00000
    256      -6.0890      1.00000
    257      -6.0648      1.00000
    258      -6.0199      1.00000
    259      -5.9926      1.00000
    260      -5.9620      1.00000
    261      -5.9270      1.00000
    262      -5.8860      1.00000
    263      -5.8255      1.00000
    264      -5.7629      1.00000
    265      -5.7284      1.00000
    266      -5.6965      1.00000
    267      -5.6406      1.00000
    268      -5.6352      1.00000
    269      -5.6066      1.00000
    270      -5.5519      1.00000
    271      -5.5266      1.00000
    272      -5.4629      1.00000
    273      -5.4205      1.00000
    274      -5.3856      1.00000
    275      -5.3710      1.00000
    276      -5.2648      1.00000
    277      -5.2316      1.00000
    278      -5.2142      1.00000
    279      -5.1952      1.00000
    280      -5.1891      1.00000
    281      -5.1417      1.00000
    282      -5.1249      1.00000
    283      -5.1167      1.00000
    284      -5.0958      1.00000
    285      -5.0464      1.00000
    286      -5.0110      1.00000
    287      -4.9903      1.00000
    288      -4.9760      1.00000
    289      -4.9232      1.00000
    290      -4.9115      1.00000
    291      -4.8807      1.00000
    292      -4.8622      1.00000
    293      -4.8490      1.00000
    294      -4.7930      1.00000
    295      -4.7803      1.00000
    296      -4.7597      1.00000
    297      -4.7172      1.00000
    298      -4.7096      1.00000
    299      -4.6516      1.00000
    300      -4.6418      1.00000
    301      -4.6062      1.00000
    302      -4.5842      1.00000
    303      -4.5456      1.00000
    304      -4.5366      1.00000
    305      -4.4910      1.00000
    306      -4.4893      1.00000
    307      -4.4578      1.00000
    308      -4.4517      1.00000
    309      -4.4171      1.00000
    310      -4.3837      1.00000
    311      -4.3680      1.00000
    312      -4.3577      1.00000
    313      -4.3417      1.00000
    314      -4.3172      1.00000
    315      -4.2885      1.00000
    316      -4.2754      1.00000
    317      -4.2169      1.00000
    318      -4.1926      1.00000
    319      -4.1252      1.00000
    320      -4.1069      1.00000
    321      -4.0949      1.00000
    322      -4.0662      1.00000
    323      -4.0491      1.00000
    324      -4.0351      1.00000
    325      -4.0070      1.00000
    326      -4.0015      1.00000
    327      -3.9724      1.00000
    328      -3.9512      1.00000
    329      -3.9045      1.00000
    330      -3.8979      1.00000
    331      -3.8916      1.00000
    332      -3.8770      1.00000
    333      -3.8618      1.00000
    334      -3.8449      1.00000
    335      -3.8148      1.00000
    336      -3.7884      1.00000
    337      -3.7741      1.00000
    338      -3.7434      1.00000
    339      -3.7247      1.00000
    340      -3.7028      1.00000
    341      -3.6685      1.00000
    342      -3.6497      1.00000
    343      -3.6266      1.00000
    344      -3.6006      1.00000
    345      -3.5887      1.00000
    346      -3.5148      1.00000
    347      -3.5004      1.00000
    348      -3.4652      1.00000
    349      -3.4426      1.00000
    350      -3.4071      1.00000
    351      -3.3918      1.00000
    352      -3.3719      1.00000
    353      -3.3369      1.00000
    354      -3.3086      1.00000
    355      -3.2976      1.00000
    356      -3.2261      1.00000
    357      -3.1869      1.00000
    358      -3.1677      1.00000
    359      -3.1311      1.00000
    360      -3.1099      1.00000
    361      -3.0662      1.00000
    362      -3.0369      1.00000
    363      -3.0004      1.00000
    364      -2.9536      1.00000
    365      -2.9441      1.00000
    366      -2.9278      1.00000
    367      -2.8913      1.00000
    368      -2.8329      1.00000
    369      -2.8118      1.00000
    370      -2.7565      1.00000
    371      -2.7026      1.00000
    372      -2.6520      1.00000
    373      -2.5430      1.00000
    374      -2.4333      1.00000
    375      -2.3683      1.00000
    376      -2.2567      1.00000
    377      -2.1629      1.00000
    378      -2.1029      1.00000
    379      -2.0298      1.00000
    380      -1.8990      1.00000
    381      -0.4211      1.00000
    382      -0.3618      1.00000
    383      -0.3028      1.00000
    384      -0.2088      1.00000
    385      -0.0172      1.00000
    386       2.2934      0.00000
    387       3.7598      0.00000
    388       4.3972      0.00000
    389       4.7178      0.00000
    390       4.8314      0.00000
    391       5.0181      0.00000
    392       5.0470      0.00000
    393       5.0601      0.00000
    394       5.1606      0.00000
    395       5.4031      0.00000
    396       5.5693      0.00000
    397       5.6493      0.00000
    398       5.7593      0.00000
    399       5.8836      0.00000
    400       5.9028      0.00000
    401       5.9522      0.00000
    402       6.0030      0.00000
    403       6.0182      0.00000
    404       6.0264      0.00000
    405       6.0488      0.00000
    406       6.1078      0.00000
    407       6.2341      0.00000
    408       6.2932      0.00000
    409       6.3950      0.00000
    410       6.4295      0.00000
    411       6.5358      0.00000
    412       6.6281      0.00000
    413       6.7019      0.00000
    414       6.7259      0.00000
    415       6.7899      0.00000
    416       6.8057      0.00000
    417       6.8529      0.00000
    418       6.8617      0.00000
    419       6.8984      0.00000
    420       6.9264      0.00000
    421       6.9524      0.00000
    422       7.0035      0.00000
    423       7.0205      0.00000
    424       7.0402      0.00000
    425       7.0975      0.00000
    426       7.1185      0.00000
    427       7.1260      0.00000
    428       7.1692      0.00000
    429       7.2069      0.00000
    430       7.2138      0.00000
    431       7.2596      0.00000
    432       7.2842      0.00000
    433       7.2963      0.00000
    434       7.3553      0.00000
    435       7.3628      0.00000
    436       7.3795      0.00000
    437       7.3939      0.00000
    438       7.4301      0.00000
    439       7.4494      0.00000
    440       7.4886      0.00000
    441       7.5185      0.00000
    442       7.5612      0.00000
    443       7.5689      0.00000
    444       7.6265      0.00000
    445       7.6363      0.00000
    446       7.6706      0.00000
    447       7.7070      0.00000
    448       7.7357      0.00000
    449       7.7557      0.00000
    450       7.7691      0.00000
    451       7.7994      0.00000
    452       7.8412      0.00000
    453       7.8561      0.00000
    454       7.9051      0.00000
    455       7.9150      0.00000
    456       7.9460      0.00000
    457       7.9608      0.00000
    458       7.9897      0.00000
    459       8.0206      0.00000
    460       8.0345      0.00000
    461       8.0755      0.00000
    462       8.1060      0.00000
    463       8.1277      0.00000
    464       8.1516      0.00000
    465       8.1831      0.00000
    466       8.2102      0.00000
    467       8.2196      0.00000
    468       8.2351      0.00000
    469       8.2910      0.00000
    470       8.3337      0.00000
    471       8.3422      0.00000
    472       8.3839      0.00000
    473       8.4021      0.00000
    474       8.4123      0.00000
    475       8.4652      0.00000
    476       8.4813      0.00000
    477       8.5254      0.00000
    478       8.5364      0.00000
    479       8.5715      0.00000
    480       8.5785      0.00000
    481       8.6492      0.00000
    482       8.6978      0.00000
    483       8.7272      0.00000
    484       8.7517      0.00000
    485       8.7682      0.00000
    486       8.8018      0.00000
    487       8.8081      0.00000
    488       8.8460      0.00000
    489       8.9320      0.00000
    490       8.9461      0.00000
    491       8.9823      0.00000
    492       9.0030      0.00000
    493       9.0392      0.00000
    494       9.0678      0.00000
    495       9.1196      0.00000
    496       9.1452      0.00000
    497       9.1730      0.00000
    498       9.1946      0.00000
    499       9.2060      0.00000
    500       9.2344      0.00000
    501       9.2896      0.00000
    502       9.3093      0.00000
    503       9.3586      0.00000
    504       9.3751      0.00000
    505       9.3916      0.00000
    506       9.4270      0.00000
    507       9.4621      0.00000
    508       9.4752      0.00000
    509       9.4889      0.00000
    510       9.5441      0.00000
    511       9.5988      0.00000
    512       9.6348      0.00000
    513       9.6524      0.00000
    514       9.6924      0.00000
    515       9.7265      0.00000
    516       9.8046      0.00000
    517       9.8283      0.00000
    518       9.8448      0.00000
    519       9.8798      0.00000
    520       9.9145      0.00000
 Fermi energy:         1.2280423471

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4234      1.00000
      2    -139.2949      1.00000
      3    -139.1485      1.00000
      4    -138.7428      1.00000
      5    -138.4215      1.00000
      6    -138.1978      1.00000
      7    -138.0760      1.00000
      8    -137.9935      1.00000
      9    -113.9156      1.00000
     10    -106.8898      1.00000
     11    -106.6278      1.00000
     12    -106.3544      1.00000
     13    -106.1637      1.00000
     14    -106.0289      1.00000
     15    -105.9466      1.00000
     16    -105.9395      1.00000
     17    -105.9208      1.00000
     18    -105.8499      1.00000
     19    -105.5290      1.00000
     20    -105.4141      1.00000
     21    -105.3772      1.00000
     22    -105.3075      1.00000
     23    -105.2848      1.00000
     24     -93.6613      1.00000
     25     -93.6446      1.00000
     26     -93.6188      1.00000
     27     -93.5424      1.00000
     28     -93.5257      1.00000
     29     -93.4687      1.00000
     30     -93.4037      1.00000
     31     -93.3690      1.00000
     32     -93.3240      1.00000
     33     -92.9940      1.00000
     34     -92.9686      1.00000
     35     -92.9104      1.00000
     36     -92.6808      1.00000
     37     -92.6408      1.00000
     38     -92.5886      1.00000
     39     -92.4706      1.00000
     40     -92.4034      1.00000
     41     -92.3593      1.00000
     42     -92.3447      1.00000
     43     -92.2979      1.00000
     44     -92.2646      1.00000
     45     -92.2290      1.00000
     46     -92.2078      1.00000
     47     -92.1538      1.00000
     48     -69.8857      1.00000
     49     -69.8391      1.00000
     50     -69.7483      1.00000
     51     -66.6330      1.00000
     52     -66.6191      1.00000
     53     -66.6037      1.00000
     54     -66.3733      1.00000
     55     -66.3522      1.00000
     56     -66.3433      1.00000
     57     -66.1141      1.00000
     58     -66.0889      1.00000
     59     -66.0461      1.00000
     60     -65.9238      1.00000
     61     -65.8891      1.00000
     62     -65.8655      1.00000
     63     -65.7872      1.00000
     64     -65.7674      1.00000
     65     -65.7207      1.00000
     66     -65.7096      1.00000
     67     -65.7094      1.00000
     68     -65.6884      1.00000
     69     -65.6775      1.00000
     70     -65.6672      1.00000
     71     -65.6577      1.00000
     72     -65.6389      1.00000
     73     -65.6359      1.00000
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     75     -65.5896      1.00000
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     77     -65.5442      1.00000
     78     -65.2991      1.00000
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     80     -65.2002      1.00000
     81     -65.1952      1.00000
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     83     -65.1369      1.00000
     84     -65.1241      1.00000
     85     -65.0911      1.00000
     86     -65.0828      1.00000
     87     -65.0703      1.00000
     88     -65.0531      1.00000
     89     -65.0487      1.00000
     90     -65.0161      1.00000
     91     -64.9637      1.00000
     92     -64.9493      1.00000
     93     -25.4616      1.00000
     94     -25.3611      1.00000
     95     -25.2253      1.00000
     96     -24.5663      1.00000
     97     -24.5391      1.00000
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    190      -9.7212      1.00000
    191      -9.6585      1.00000
    192      -9.6074      1.00000
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    219      -7.9279      1.00000
    220      -7.8806      1.00000
    221      -7.7077      1.00000
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    225      -7.3771      1.00000
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    227      -7.2342      1.00000
    228      -7.1726      1.00000
    229      -6.9943      1.00000
    230      -6.9015      1.00000
    231      -6.8554      1.00000
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    233      -6.8134      1.00000
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    240      -6.5207      1.00000
    241      -6.4998      1.00000
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    245      -6.3540      1.00000
    246      -6.3319      1.00000
    247      -6.3134      1.00000
    248      -6.2873      1.00000
    249      -6.2741      1.00000
    250      -6.2591      1.00000
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    253      -6.1764      1.00000
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    255      -6.1220      1.00000
    256      -6.1018      1.00000
    257      -6.0785      1.00000
    258      -6.0274      1.00000
    259      -5.9977      1.00000
    260      -5.9661      1.00000
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    262      -5.8894      1.00000
    263      -5.8401      1.00000
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    279      -5.2002      1.00000
    280      -5.1961      1.00000
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    283      -5.1278      1.00000
    284      -5.1066      1.00000
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    286      -5.0163      1.00000
    287      -4.9923      1.00000
    288      -4.9843      1.00000
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    292      -4.8650      1.00000
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    295      -4.7857      1.00000
    296      -4.7653      1.00000
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    299      -4.6590      1.00000
    300      -4.6451      1.00000
    301      -4.6125      1.00000
    302      -4.5882      1.00000
    303      -4.5673      1.00000
    304      -4.5448      1.00000
    305      -4.4929      1.00000
    306      -4.4925      1.00000
    307      -4.4645      1.00000
    308      -4.4564      1.00000
    309      -4.4250      1.00000
    310      -4.3881      1.00000
    311      -4.3692      1.00000
    312      -4.3600      1.00000
    313      -4.3466      1.00000
    314      -4.3255      1.00000
    315      -4.2936      1.00000
    316      -4.2806      1.00000
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    319      -4.1360      1.00000
    320      -4.1122      1.00000
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    322      -4.0740      1.00000
    323      -4.0555      1.00000
    324      -4.0374      1.00000
    325      -4.0144      1.00000
    326      -4.0060      1.00000
    327      -3.9875      1.00000
    328      -3.9542      1.00000
    329      -3.9129      1.00000
    330      -3.9023      1.00000
    331      -3.8986      1.00000
    332      -3.8818      1.00000
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    334      -3.8526      1.00000
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    336      -3.7943      1.00000
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    338      -3.7524      1.00000
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    364      -2.9575      1.00000
    365      -2.9452      1.00000
    366      -2.9356      1.00000
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    376      -2.2568      1.00000
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    380      -1.9006      1.00000
    381      -0.5920      1.00000
    382      -0.5302      1.00000
    383      -0.4735      1.00000
    384      -0.3819      1.00000
    385      -0.3374      1.00000
    386       0.9929      1.00000
    387       3.7105      0.00000
    388       4.3116      0.00000
    389       4.5066      0.00000
    390       4.6434      0.00000
    391       4.8992      0.00000
    392       5.0283      0.00000
    393       5.0501      0.00000
    394       5.1115      0.00000
    395       5.3780      0.00000
    396       5.4618      0.00000
    397       5.5167      0.00000
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    399       5.8204      0.00000
    400       5.8802      0.00000
    401       5.9429      0.00000
    402       5.9941      0.00000
    403       6.0111      0.00000
    404       6.0192      0.00000
    405       6.0411      0.00000
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    408       6.2302      0.00000
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    416       6.8000      0.00000
    417       6.8313      0.00000
    418       6.8406      0.00000
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    420       6.8988      0.00000
    421       6.9455      0.00000
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    423       7.0113      0.00000
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    429       7.1907      0.00000
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    481       8.6439      0.00000
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    488       8.8399      0.00000
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    490       8.9376      0.00000
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    511       9.5872      0.00000
    512       9.6168      0.00000
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    514       9.6809      0.00000
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    518       9.8344      0.00000
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    520       9.9088      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
-79.912  16.023 -16.307  -0.013   0.020   0.014  -0.013   0.017
 16.023   3.750  -6.498   0.002  -0.006  -0.003   0.003  -0.004
-16.307  -6.498  15.855  -0.020  -0.022   0.031  -0.011  -0.012
 -0.013   0.002  -0.020 -73.195   0.009  -0.006 -63.824   0.012
  0.020  -0.006  -0.022   0.009 -73.125   0.005   0.012 -63.763
  0.014  -0.003   0.031  -0.006   0.005 -73.175  -0.012  -0.002
 -0.013   0.003  -0.011 -63.824   0.012  -0.012 -55.703   0.014
  0.017  -0.004  -0.012   0.012 -63.763  -0.002   0.014 -55.649
  0.014  -0.003   0.017  -0.012  -0.002 -63.799  -0.015  -0.007
 -0.016  -0.001   0.028   8.608  -0.039   0.056   5.047  -0.044
  0.011   0.001   0.030  -0.039   8.615   0.064  -0.044   5.050
  0.021   0.003  -0.044   0.056   0.064   8.544   0.063   0.071
 -0.011  -0.030   0.036  -0.002   0.008  -0.018  -0.004   0.007
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.029  -0.003
  0.036  -0.010   0.008   0.001   0.045  -0.000   0.000   0.042
  0.001  -0.034   0.038   0.008  -0.001   0.021   0.007  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.002  -0.012  -0.005
 -0.040   0.015   0.072  -0.002  -0.005   0.009  -0.003  -0.004
  0.023  -0.010  -0.046  -0.024   0.007  -0.005  -0.020   0.007
 -0.042   0.007   0.025  -0.001  -0.029   0.001  -0.002  -0.024
 -0.053   0.017   0.077  -0.005  -0.005  -0.018  -0.004  -0.005
  0.018  -0.008  -0.040  -0.001   0.003  -0.004  -0.001   0.002
  0.085   0.041  -0.017   0.028   0.005  -0.016   0.028   0.004
 -0.057  -0.029   0.012  -0.007  -0.021   0.005  -0.008  -0.020
  0.041   0.007  -0.000   0.009  -0.008  -0.014   0.008  -0.011
  0.098   0.044  -0.019   0.005   0.031  -0.011   0.004   0.030
 -0.047  -0.024   0.011   0.021  -0.002   0.027   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.024   0.023  -0.015  -0.017
  0.001  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.019  -0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.013  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.017   0.000   0.012   0.012   0.000
  0.015   0.006   0.007  -0.032  -0.020   0.048  -0.035  -0.020
 -0.007   0.002  -0.005   0.033   0.044  -0.051   0.039   0.048
  0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.007  -0.002  -0.006   0.024  -0.002  -0.032   0.026   0.002
  0.002   0.002   0.002   0.002   0.021  -0.017   0.000   0.028
  0.005  -0.000   0.003   0.001  -0.025   0.029   0.005  -0.028
 -0.002  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.950  16.046 -16.296  -0.005   0.030   0.001  -0.004   0.027
 16.046   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.296  -6.572  15.434   0.001   0.011  -0.005   0.001   0.001
 -0.005  -0.003   0.001 -73.259   0.035  -0.030 -63.872   0.030
  0.030  -0.010   0.011   0.035 -73.166  -0.008   0.030 -63.792
  0.001   0.005  -0.005  -0.030  -0.008 -73.191  -0.026  -0.008
 -0.004  -0.003   0.001 -63.872   0.030  -0.026 -55.742   0.025
  0.027  -0.011   0.001   0.030 -63.792  -0.008   0.025 -55.673
  0.000   0.006  -0.001  -0.026  -0.008 -63.813  -0.023  -0.007
  0.010   0.008  -0.013   8.590   0.016  -0.009   5.021   0.010
  0.047   0.012  -0.053   0.016   8.621   0.003   0.010   5.046
 -0.022  -0.013   0.029  -0.009   0.003   8.614  -0.003   0.008
 -0.035   0.002  -0.027  -0.006  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.034   0.001  -0.000   0.029  -0.000
  0.036  -0.004  -0.004   0.001   0.040   0.002   0.001   0.035
 -0.012  -0.002  -0.022  -0.000  -0.007   0.034   0.001  -0.004
  0.038  -0.004   0.018  -0.003  -0.000  -0.005  -0.005  -0.001
  0.013  -0.008   0.051   0.010   0.008  -0.014   0.010   0.005
 -0.025   0.008  -0.033  -0.033  -0.005   0.008  -0.031  -0.005
 -0.036   0.002   0.016   0.001  -0.028  -0.006   0.001  -0.029
 -0.009  -0.005   0.052   0.008   0.011  -0.042   0.005   0.011
 -0.023   0.006  -0.031  -0.007  -0.005   0.012  -0.004  -0.003
  0.002   0.022  -0.013  -0.015  -0.013   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.013   0.030   0.010
  0.028   0.003   0.004  -0.003   0.021   0.011  -0.004   0.018
  0.022   0.023  -0.013  -0.013  -0.017   0.047  -0.013  -0.017
  0.011  -0.013   0.011   0.014   0.008  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.007   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.006   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.002
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.007  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.001   0.000   0.000  -0.018  -0.019  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.030   0.003   0.005  -0.026
  0.002   0.001  -0.002  -0.010   0.010  -0.007  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.199  -0.001  -0.005  -0.189   0.049   0.005   0.203  -0.053  -0.001  -0.006   0.003   0.157  -0.107   0.016   0.166
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.005   0.001   2.270   0.182  -0.266  -0.307  -0.195   0.284   0.010   0.005  -0.007  -0.001  -0.032   0.011   0.047
  0.001  -0.189   0.002   0.182   2.302  -0.297  -0.195  -0.338   0.318   0.005   0.011  -0.008   0.039  -0.012   0.031   0.013
  0.001   0.049  -0.002  -0.266  -0.297   2.602   0.284   0.318  -0.662  -0.007  -0.008   0.018  -0.122   0.041  -0.035  -0.101
  0.000   0.005  -0.001  -0.307  -0.195   0.284   0.351   0.208  -0.303  -0.009  -0.005   0.008   0.001   0.035  -0.012  -0.051
 -0.001   0.203  -0.002  -0.195  -0.338   0.318   0.208   0.380  -0.339  -0.006  -0.010   0.009  -0.043   0.013  -0.035  -0.014
 -0.001  -0.053   0.002   0.284   0.318  -0.662  -0.303  -0.339   0.730   0.008   0.009  -0.019   0.133  -0.045   0.038   0.109
  0.000  -0.001   0.000   0.010   0.005  -0.007  -0.009  -0.006   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.002  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.157  -0.000  -0.001   0.039  -0.122   0.001  -0.043   0.133  -0.000   0.002  -0.004   1.973   0.020  -0.001  -0.026
 -0.000  -0.107   0.000  -0.032  -0.012   0.041   0.035   0.013  -0.045  -0.000  -0.000   0.002   0.020   1.989   0.001   0.022
  0.000   0.016  -0.000   0.011   0.031  -0.035  -0.012  -0.035   0.038   0.000   0.002  -0.001  -0.001   0.001   1.997  -0.007
  0.001   0.166  -0.000   0.047   0.013  -0.101  -0.051  -0.014   0.109   0.002  -0.000  -0.003  -0.026   0.022  -0.007   1.971
 -0.000  -0.097   0.000  -0.103  -0.021   0.035   0.113   0.023  -0.038  -0.004  -0.001   0.001   0.015  -0.017  -0.001   0.022
  0.000  -0.013  -0.000  -0.022  -0.017   0.036   0.025   0.019  -0.039  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.015  -0.017  -0.016  -0.016   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.011  -0.000  -0.009  -0.004   0.014   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.014  -0.000  -0.017  -0.022   0.035   0.018   0.024  -0.038  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.008   0.010  -0.019  -0.008  -0.011   0.021   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.010   0.019   0.010   0.009  -0.016  -0.000  -0.000   0.000   0.005  -0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.014  -0.018  -0.010  -0.012   0.017   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.002   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.011  -0.015  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.004  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.740   0.001   0.182   0.345  -0.328  -0.198  -0.376   0.358   0.006   0.011  -0.010   0.134  -0.105   0.026   0.139
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.182  -0.000  -0.055  -0.072   0.076   0.059   0.082  -0.087  -0.002  -0.002   0.002  -0.060   0.064  -0.019  -0.025
  0.000   0.345  -0.001  -0.072  -0.149   0.132   0.082   0.163  -0.148  -0.002  -0.004   0.004  -0.036   0.049   0.040  -0.072
 -0.001  -0.328   0.001   0.076   0.132  -0.156  -0.087  -0.148   0.175   0.002   0.004  -0.004   0.073  -0.032   0.037   0.093
 -0.000  -0.198   0.001   0.059   0.082  -0.087  -0.064  -0.092   0.099   0.002   0.003  -0.003   0.065  -0.070   0.021   0.027
 -0.000  -0.376   0.001   0.082   0.163  -0.148  -0.092  -0.178   0.165   0.003   0.005  -0.005   0.040  -0.053  -0.044   0.078
  0.001   0.358  -0.001  -0.087  -0.148   0.175   0.099   0.165  -0.195  -0.003  -0.005   0.006  -0.080   0.035  -0.040  -0.102
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.134  -0.001  -0.060  -0.036   0.073   0.065   0.040  -0.080  -0.002  -0.001   0.003  -0.017   0.016  -0.002  -0.021
 -0.000  -0.105   0.001   0.064   0.049  -0.032  -0.070  -0.053   0.035   0.002   0.002  -0.001   0.016  -0.008   0.003   0.017
  0.000   0.026  -0.000  -0.019   0.040   0.037   0.021  -0.044  -0.040  -0.001   0.002   0.001  -0.002   0.003   0.006  -0.002
  0.000   0.139  -0.001  -0.025  -0.072   0.093   0.027   0.078  -0.102  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.024  -0.070  -0.002  -0.026   0.076  -0.000   0.001  -0.003   0.012  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.005   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.008   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.002   0.000  -0.000   0.003   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.005
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2478: real time      0.2484
    STRESS:  cpu time      2.5921: real time      2.5996
    FORCOR:  cpu time      0.4787: real time      0.4798
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.86324  1030.86324  1030.86324
  Ewald    1624.79271  1808.47559 -9327.00228  -261.42923  -786.56722 -1763.05057
  Hartree 24390.80356 24544.73853 14947.49792  -231.07800  -756.78793 -1625.39833
  E(xc)   -4579.15441 -4579.74460 -4579.47921     0.45950     0.00695     0.25388
  Local  -41445.67798-41774.49791-21039.64578   479.08432  1546.10032  3384.21356
  n-local   431.16545   437.26577   423.45814    -3.51460    -0.67940    -3.12824
  augment  3756.76743  3755.15343  3756.22227     2.55725    -0.49955     1.30455
  Kinetic 14790.31632 14777.73505 14788.03106    13.69779    -1.42995     5.66050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12368    -0.01089    -0.05463    -0.22297     0.14323    -0.14465
  in kB      -0.08924    -0.00786    -0.03942    -0.16088     0.10334    -0.10437
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.51
      direct lattice vectors                 reciprocal lattice vectors
    13.869816978  0.037564158  0.070432600     0.071990028  0.041336023 -0.000585826
    -6.903864748 12.023636955 -0.000132348    -0.000223395  0.083041236 -0.000297163
     0.080746946  0.047793401 13.295002669    -0.000381382 -0.000218158  0.075219332

  length of vectors
    13.870046677 13.864746449 13.295333777     0.083015505  0.083042068  0.075220615


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.221E+03 -.214E+03 0.282E+03   -.225E+03 0.216E+03 -.273E+03   0.398E+01 -.193E+01 -.874E+01
   0.187E+02 -.175E+03 -.323E+03   -.813E+01 0.176E+03 0.322E+03   -.105E+02 -.963E+00 0.508E+00
   -.450E+02 -.335E+03 -.356E+03   0.496E+02 0.343E+03 0.358E+03   -.453E+01 -.813E+01 -.184E+01
   -.244E+03 0.278E+02 -.308E+03   0.238E+03 -.360E+02 0.311E+03   0.579E+01 0.821E+01 -.264E+01
   -.367E+03 0.110E+03 -.429E+03   0.356E+03 -.110E+03 0.427E+03   0.113E+02 0.476E+00 0.136E+01
   0.269E+03 -.160E+02 0.233E+03   -.278E+03 0.163E+02 -.236E+03   0.931E+01 -.338E+00 0.270E+01
   0.361E+03 -.282E+03 0.350E+03   -.370E+03 0.283E+03 -.351E+03   0.878E+01 -.365E+00 0.121E+01
   0.189E+03 0.246E+03 0.264E+03   -.183E+03 -.237E+03 -.261E+03   -.594E+01 -.971E+01 -.320E+01
   -.123E+03 0.559E+03 0.364E+03   0.126E+03 -.554E+03 -.362E+03   -.293E+01 -.547E+01 -.207E+01
   -.187E+03 -.195E+03 -.156E+03   0.182E+03 0.203E+03 0.157E+03   0.576E+01 -.800E+01 -.103E+01
   0.255E+03 0.717E+02 -.237E+03   -.251E+03 -.719E+02 0.240E+03   -.394E+01 0.313E+00 -.257E+01
   -.875E+02 -.286E+03 0.186E+03   0.923E+02 0.282E+03 -.189E+03   -.484E+01 0.416E+01 0.337E+01
   0.356E+03 0.226E+02 -.309E+03   -.354E+03 -.283E+02 0.312E+03   -.120E+01 0.567E+01 -.334E+01
   0.642E+02 -.172E+03 0.202E+03   -.759E+02 0.173E+03 -.206E+03   0.117E+02 -.789E+00 0.399E+01
   -.459E+03 -.277E+03 0.316E+03   0.471E+03 0.275E+03 -.322E+03   -.117E+02 0.177E+01 0.624E+01
   0.148E+03 -.120E+03 0.238E+03   -.158E+03 0.125E+03 -.242E+03   0.103E+02 -.438E+01 0.454E+01
   0.405E+03 -.434E+02 0.333E+03   -.407E+03 0.490E+02 -.335E+03   0.148E+01 -.547E+01 0.218E+01
   0.192E+03 -.796E+02 -.991E+02   -.196E+03 0.743E+02 0.103E+03   0.367E+01 0.527E+01 -.365E+01
   -.973E+02 0.224E+03 -.137E+03   0.960E+02 -.220E+03 0.137E+03   0.123E+01 -.338E+01 -.112E+00
   -.510E-01 -.190E+03 -.252E+03   0.222E+01 0.200E+03 0.258E+03   -.217E+01 -.983E+01 -.604E+01
   0.110E+03 0.176E+03 0.189E+03   -.109E+03 -.176E+03 -.189E+03   -.112E+01 0.475E+00 0.264E-01
   -.220E+03 0.240E+02 0.132E+03   0.219E+03 -.196E+02 -.132E+03   0.107E+01 -.440E+01 0.709E+00
   -.230E+02 -.296E+03 -.326E+03   0.236E+02 0.306E+03 0.332E+03   -.688E+00 -.107E+02 -.573E+01
   -.108E+02 0.123E+03 0.864E+02   0.983E+01 -.117E+03 -.829E+02   0.106E+01 -.660E+01 -.373E+01
   -.101E+03 -.714E+01 -.727E+02   0.988E+02 0.106E+02 0.697E+02   0.180E+01 -.357E+01 0.327E+01
   -.148E+02 -.720E+02 0.745E+02   0.133E+02 0.736E+02 -.732E+02   0.147E+01 -.149E+01 -.140E+01
   0.620E+02 0.224E+03 0.110E+03   -.657E+02 -.223E+03 -.109E+03   0.387E+01 -.992E+00 -.150E+01
   -.345E+02 0.874E+02 0.950E+02   0.362E+02 -.821E+02 -.926E+02   -.176E+01 -.554E+01 -.248E+01
   -.102E+03 0.392E+02 -.111E+03   0.968E+02 -.367E+02 0.108E+03   0.536E+01 -.263E+01 0.324E+01
   -.168E+03 0.477E+02 -.142E+03   0.163E+03 -.437E+02 0.139E+03   0.549E+01 -.424E+01 0.348E+01
   0.893E+02 -.299E+01 0.981E+02   -.890E+02 0.261E+01 -.978E+02   -.252E+00 0.352E+00 -.405E+00
   -.151E+03 -.883E+01 0.462E+02   0.151E+03 0.566E+01 -.439E+02   0.282E-01 0.336E+01 -.238E+01
   0.111E+03 0.974E+02 -.101E+03   -.111E+03 -.995E+02 0.985E+02   0.303E+00 0.224E+01 0.241E+01
   0.583E+02 -.675E+02 -.881E+02   -.585E+02 0.684E+02 0.880E+02   0.207E+00 -.102E+01 0.149E+00
   0.133E+02 0.989E+02 -.599E+02   -.938E+01 -.982E+02 0.584E+02   -.407E+01 -.616E+00 0.168E+01
   -.174E+03 -.165E+03 0.120E+03   0.174E+03 0.160E+03 -.116E+03   0.236E+00 0.511E+01 -.327E+01
   0.139E+03 0.111E+03 -.101E+03   -.136E+03 -.113E+03 0.989E+02   -.268E+01 0.190E+01 0.189E+01
   -.153E+03 0.135E+03 -.298E+03   0.169E+03 -.118E+03 0.324E+03   -.163E+02 -.174E+02 -.267E+02
   0.104E+02 0.205E+03 -.376E+03   -.233E+01 -.200E+03 0.407E+03   -.807E+01 -.473E+01 -.312E+02
   0.110E+03 -.199E+03 -.289E+03   -.120E+03 0.214E+03 0.298E+03   0.101E+02 -.150E+02 -.951E+01
   -.142E+03 0.213E+01 0.309E+03   0.140E+03 0.252E+02 -.334E+03   0.222E+01 -.273E+02 0.248E+02
   0.206E+03 -.214E+03 0.352E+03   -.215E+03 0.233E+03 -.368E+03   0.913E+01 -.185E+02 0.160E+02
   0.975E+02 -.194E+03 -.421E+03   -.111E+03 0.209E+03 0.434E+03   0.131E+02 -.154E+02 -.132E+02
   -.170E+03 -.124E+02 0.297E+03   0.166E+03 0.388E+02 -.321E+03   0.333E+01 -.265E+02 0.236E+02
   -.866E+02 -.202E+03 -.196E+03   0.634E+02 0.218E+03 0.210E+03   0.233E+02 -.157E+02 -.143E+02
   0.144E+03 -.136E+03 0.183E+03   -.169E+03 0.127E+03 -.191E+03   0.251E+02 0.923E+01 0.831E+01
   -.137E+03 -.387E+02 0.513E+03   0.136E+03 0.532E+02 -.530E+03   0.200E+01 -.146E+02 0.175E+02
   0.158E+02 0.159E+03 -.369E+03   -.737E+01 -.148E+03 0.397E+03   -.847E+01 -.106E+02 -.288E+02
   0.265E+02 0.113E+03 0.408E+03   -.283E+02 -.919E+02 -.435E+03   0.177E+01 -.208E+02 0.267E+02
   0.457E+02 0.125E+03 -.316E+03   -.658E+02 -.109E+03 0.341E+03   0.202E+02 -.156E+02 -.255E+02
   -.152E+03 0.122E+03 0.301E+03   0.139E+03 -.123E+03 -.330E+03   0.129E+02 0.104E+01 0.294E+02
   0.184E+00 0.783E+02 -.372E+03   -.196E+02 -.609E+02 0.398E+03   0.194E+02 -.175E+02 -.260E+02
   0.758E+02 0.165E+03 0.324E+03   -.561E+02 -.170E+03 -.351E+03   -.199E+02 0.541E+01 0.271E+02
   0.195E+03 0.472E+02 -.274E+03   -.195E+03 -.694E+02 0.294E+03   -.346E-01 0.223E+02 -.202E+02
   -.158E+03 -.797E+02 0.404E+03   0.143E+03 0.788E+02 -.434E+03   0.147E+02 0.946E+00 0.297E+02
   -.258E+03 -.405E+03 0.110E+03   0.267E+03 0.424E+03 -.117E+03   -.960E+01 -.195E+02 0.626E+01
   0.628E+02 -.391E+03 0.465E+02   -.491E+02 0.410E+03 -.691E+02   -.138E+02 -.187E+02 0.227E+02
   0.341E+03 0.290E+02 -.932E+02   -.368E+03 -.900E+01 0.958E+02   0.271E+02 -.200E+02 -.263E+01
   -.218E+03 0.284E+03 0.328E+01   0.239E+03 -.316E+03 -.824E+01   -.209E+02 0.323E+02 0.500E+01
   -.124E+03 -.492E+03 0.655E+01   0.127E+03 0.517E+03 -.894E+01   -.324E+01 -.253E+02 0.241E+01
   0.489E+03 -.135E+03 -.105E+03   -.513E+03 0.148E+03 0.112E+03   0.237E+02 -.128E+02 -.647E+01
   -.195E+03 0.243E+03 0.118E+02   0.216E+03 -.274E+03 -.161E+02   -.204E+02 0.313E+02 0.441E+01
   0.475E+03 -.180E+03 0.221E+02   -.499E+03 0.190E+03 -.199E+02   0.242E+02 -.102E+02 -.231E+01
   -.157E+03 0.388E+03 -.229E+02   0.156E+03 -.424E+03 0.172E+02   0.107E+01 0.358E+02 0.563E+01
   0.210E+03 -.401E+03 -.157E+02   -.221E+03 0.420E+03 0.159E+02   0.105E+02 -.187E+02 -.134E+00
   -.442E+03 0.614E+02 -.155E+03   0.466E+03 -.675E+02 0.166E+03   -.243E+02 0.622E+01 -.105E+02
   0.297E+03 -.245E+03 0.386E+02   -.294E+03 0.277E+03 -.289E+02   -.335E+01 -.318E+02 -.970E+01
   0.200E+03 -.379E+03 -.234E+02   -.212E+03 0.398E+03 0.245E+02   0.116E+02 -.190E+02 -.118E+01
   -.338E+03 -.126E+03 -.612E+02   0.371E+03 0.133E+03 0.785E+02   -.331E+02 -.726E+01 -.175E+02
   -.432E+03 0.104E+03 -.214E+03   0.463E+03 -.914E+02 0.221E+03   -.305E+02 -.128E+02 -.733E+01
   0.190E+03 0.399E+03 0.175E+03   -.219E+03 -.418E+03 -.183E+03   0.284E+02 0.192E+02 0.870E+01
   0.208E+03 0.292E+03 0.112E+03   -.241E+03 -.303E+03 -.116E+03   0.324E+02 0.113E+02 0.462E+01
   0.379E+02 0.428E+03 0.188E+03   -.618E+02 -.449E+03 -.194E+03   0.240E+02 0.206E+02 0.606E+01
   -.578E+02 -.951E+02 -.352E+03   0.367E+02 0.994E+02 0.378E+03   0.212E+02 -.431E+01 -.268E+02
   -.102E+03 -.115E+03 -.493E+03   0.113E+03 0.120E+03 0.520E+03   -.111E+02 -.416E+01 -.265E+02
   0.198E+03 0.600E+02 -.352E+03   -.197E+03 -.831E+02 0.379E+03   -.101E+01 0.231E+02 -.278E+02
   0.167E+03 0.277E+03 0.264E+03   -.154E+03 -.297E+03 -.280E+03   -.135E+02 0.197E+02 0.166E+02
   -.165E+03 -.128E+03 0.302E+03   0.185E+03 0.115E+03 -.328E+03   -.198E+02 0.125E+02 0.265E+02
   0.243E+03 0.795E+02 -.370E+03   -.242E+03 -.103E+03 0.397E+03   -.108E+01 0.237E+02 -.276E+02
   0.585E+02 0.143E+03 0.284E+03   -.373E+02 -.154E+03 -.303E+03   -.213E+02 0.108E+02 0.192E+02
   0.110E+03 0.204E+02 -.311E+03   -.108E+03 -.423E+02 0.337E+03   -.231E+01 0.220E+02 -.262E+02
   -.119E+03 -.557E+01 0.301E+03   0.114E+03 0.289E+02 -.323E+03   0.537E+01 -.234E+02 0.230E+02
   -.241E+03 -.238E+03 0.410E+03   0.260E+03 0.225E+03 -.438E+03   -.197E+02 0.137E+02 0.280E+02
   -.114E+03 -.109E+03 -.532E+03   0.123E+03 0.106E+03 0.557E+03   -.961E+01 0.283E+01 -.242E+02
   0.169E+03 0.434E+03 0.353E+03   -.158E+03 -.452E+03 -.373E+03   -.104E+02 0.187E+02 0.203E+02
   0.126E+03 0.699E+02 0.491E+03   -.130E+03 -.789E+02 -.517E+03   0.363E+01 0.901E+01 0.261E+02
   -.243E+03 -.426E+02 -.347E+03   0.248E+03 0.233E+02 0.371E+03   -.591E+01 0.194E+02 -.243E+02
   0.251E+03 -.254E+02 0.562E+03   -.256E+03 0.183E+02 -.587E+03   0.550E+01 0.715E+01 0.256E+02
   0.476E+02 -.886E+02 0.365E+03   -.622E+02 0.743E+02 -.392E+03   0.147E+02 0.144E+02 0.278E+02
   -.927E+02 0.124E+03 -.245E+03   0.112E+03 -.109E+03 0.261E+03   -.194E+02 -.153E+02 -.163E+02
   -.356E+03 0.253E+01 -.386E+03   0.366E+03 -.213E+02 0.410E+03   -.968E+01 0.188E+02 -.237E+02
   0.136E+02 -.386E+02 0.802E+02   -.865E+01 0.295E+02 -.571E+02   -.493E+01 0.914E+01 -.233E+02
   0.272E+02 -.865E+01 -.666E+01   -.215E+02 -.411E+00 0.360E+01   -.574E+01 0.909E+01 0.308E+01
   0.190E+03 0.234E+03 0.261E+02   -.204E+03 -.244E+03 -.209E+00   0.146E+02 0.965E+01 -.260E+02
   -.233E+03 -.705E+02 -.869E+02   0.241E+03 0.747E+02 0.598E+02   -.798E+01 -.421E+01 0.270E+02
   0.244E+03 0.286E+03 0.404E+02   -.252E+03 -.291E+03 -.146E+02   0.830E+01 0.429E+01 -.259E+02
   0.141E+03 0.167E+03 0.828E+02   -.153E+03 -.176E+03 -.588E+02   0.116E+02 0.873E+01 -.242E+02
   -.245E+03 -.281E+02 0.709E+02   0.266E+03 0.313E+02 -.510E+02   -.211E+02 -.321E+01 -.199E+02
   -.375E+03 -.624E+02 -.925E+02   0.383E+03 0.649E+02 0.649E+02   -.784E+01 -.247E+01 0.277E+02
   0.890E+02 -.167E+03 -.294E+02   -.849E+02 0.160E+03 0.307E+02   -.410E+01 0.698E+01 -.121E+01
   0.132E+03 0.504E+02 -.734E+02   -.123E+03 -.517E+02 0.470E+02   -.874E+01 0.129E+01 0.265E+02
   -.203E+03 0.261E+03 -.407E+02   0.218E+03 -.273E+03 0.422E+02   -.147E+02 0.119E+02 -.145E+01
   0.319E+03 0.412E+02 -.731E+02   -.319E+03 -.422E+02 0.475E+02   0.289E+00 0.937E+00 0.257E+02
   0.825E+02 0.238E+02 -.297E+02   -.798E+02 -.243E+02 0.438E+01   -.271E+01 0.498E+00 0.253E+02
   -.138E+03 0.247E+03 -.353E+02   0.146E+03 -.269E+03 0.137E+02   -.813E+01 0.223E+02 0.216E+02
   -.297E+03 0.386E+03 -.495E+02   0.309E+03 -.401E+03 0.504E+02   -.127E+02 0.150E+02 -.919E+00
   -.136E+03 -.116E+03 0.193E+02   0.135E+03 0.113E+03 0.751E+01   0.867E+00 0.342E+01 -.269E+02
   -.522E+02 -.119E+03 -.755E+02   0.516E+02 0.121E+03 0.534E+02   0.600E+00 -.243E+01 0.221E+02
   -.172E+03 -.262E+03 0.219E+02   0.172E+03 0.260E+03 0.681E+01   -.139E+00 0.156E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.679E+01 0.203E+02 0.782E+01   0.171E-12 0.301E-11 -.290E-12   0.721E+01 -.203E+02 -.781E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19442      3.82015      3.45138        -0.053405      0.017668      0.127233
     -1.51398     10.52027     10.45727         0.020408      0.005172      0.018487
      5.37647      6.66280      6.07706         0.037237      0.007039     -0.005047
      1.73925      5.46573     10.38211        -0.009194     -0.017049      0.030362
      8.54721      1.54662      6.09674         0.010433      0.001061     -0.018767
     -1.42602     10.74250      7.29249         0.005453      0.016255     -0.032757
      5.35996      6.62632      2.88748         0.009089      0.014956     -0.042423
      1.53859      5.47907      7.26366         0.005541     -0.009375     -0.017228
      8.50164      1.38425      2.98328        -0.009924     -0.027158      0.009395
     -1.41502      2.69107      1.58184         0.046121     -0.021824      0.043592
     -1.43180      5.42674     10.47041        -0.005016      0.061198      0.054874
      2.98041      8.21086      7.15327        -0.041859      0.051356     -0.022048
      5.40093      1.53307      6.21790        -0.018891     -0.019674      0.011042
     10.85877      0.20135     11.74437         0.041269      0.004958     -0.020277
     10.01817      4.18143      2.78321         0.072441     -0.028006      0.036706
     -2.90913      8.12598      7.13120        -0.035043     -0.046821     -0.042686
      4.10434      3.88488      2.79912        -0.000266      0.047536     -0.009491
      5.27542      9.39677      1.65513        -0.002127     -0.025342      0.015183
     -3.67716     11.91340      1.52400        -0.068724     -0.014134      0.004511
      1.47907     10.82662     10.63171        -0.003537     -0.010213      0.010281
      8.48455      9.31494     11.77650         0.017146     -0.000052     -0.004563
      1.71054      2.75999     11.71945         0.021222      0.011641     -0.018025
      8.41781      6.71974      6.22533        -0.028014      0.033972     -0.031264
     -1.51323      5.34614      7.28992         0.015186     -0.045152     -0.014323
      8.44938      9.31419      1.59287         0.006260      0.068785      0.090396
     -3.78744     12.02614     11.67257        -0.078171      0.126937     -0.068098
      5.47717      1.14525      2.99313        -0.052532     -0.013497     -0.033487
      5.36623      9.46039     11.73541         0.027838     -0.064495      0.036116
      3.10112      8.17814     10.39786        -0.014921     -0.024373      0.089891
     10.10660      4.11282      6.03723         0.048088     -0.054644     -0.032278
     -1.30016      2.65357     11.65956         0.024868     -0.040048     -0.018837
      1.57713     10.90674      7.36381        -0.041931      0.028223      0.017737
     -3.02823      7.97319     10.37535        -0.026268      0.041096      0.020968
      1.61274      2.52860      1.66102        -0.079094     -0.001903      0.040521
     10.87153      0.11964      1.70089         0.050729      0.069363      0.141214
      8.36507      6.73120      2.95469        -0.088648      0.069613      0.083065
      3.79568      4.09580      6.02161         0.014671     -0.035990     -0.036098
     11.67352      1.25972      2.30239        -0.023440     -0.090700     -0.027740
     -2.25607      9.16372     11.03928        -0.009589      0.001992     -0.006817
      0.21631      5.84829     10.65835        -0.004379     -0.013446      0.015276
     -1.93123      6.65611      6.69411        -0.002738      0.007797     -0.025411
      1.81310      6.96533      6.80065         0.009849      0.024964     -0.010586
      7.07314      1.94164      6.49097         0.031610     -0.035587     -0.018328
      4.89709     10.79147     11.21545        -0.020951      0.057261     -0.035854
      7.01326      9.66775      1.91375         0.005349     -0.014977      0.012339
     -4.84407     10.92889     11.51406         0.008630     -0.048302      0.013951
      8.79375      2.89921      2.52034         0.110772      0.011466     -0.015711
      4.54111      5.30315      6.61156         0.021844      0.026621     -0.002607
      5.02028      2.44528      2.32683        -0.015193     -0.059105      0.032134
      2.23845      9.23699     11.02638        -0.008856     -0.002346      0.003193
      0.16408     10.85248      6.74890         0.005065      0.011493      0.006839
      9.26183      5.17862      6.66240        -0.026532      0.042202      0.003916
      0.10516      2.58454     11.04882        -0.080204      0.027592     -0.025881
      2.17224      1.15299      2.06601         0.059884     -0.040987      0.027862
      6.96360      6.70459      2.33224         0.030343     -0.002295      0.008891
     11.50741      4.05712      2.03871        -0.082094      0.015329      0.020765
     -2.58261     11.73302     10.75064         0.000652     -0.014795     -0.003192
     -1.93221      4.00646     11.32531        -0.000256     -0.012603      0.009354
     -2.27711      4.15903      6.54692         0.000061      0.027947      0.016709
      4.49609      7.92973      6.44301         0.025704     -0.015802      0.011170
      4.84095      0.14790      7.04628         0.012574     -0.016512      0.007873
      4.57223      8.29565     10.99618        -0.016392      0.005940     -0.006090
      4.71324      8.00631      2.44663         0.031312      0.029578     -0.028543
     -2.17103     11.98041      2.39275         0.038928      0.055431     -0.018939
     -4.50708      7.97088      6.64822         0.050965      0.010933      0.023491
      2.35533      4.24214     11.17437        -0.022985      0.028234     -0.001019
      2.48262      3.63711      2.22589         0.049705      0.025802      0.012699
      9.27487      0.08833     11.22744        -0.036416      0.014175     -0.006698
      8.95459      8.15533      2.54485         0.001805      0.002659     -0.042507
      9.09637      0.25924      6.96953        -0.000649      0.013858     -0.004925
      2.29597      4.30977      6.38096        -0.008288      0.001692      0.022627
     -4.50423      8.16538     10.71795         0.028917     -0.006877     -0.010977
      9.37994      0.28961      2.14818         0.007900     -0.000504     -0.040457
      0.20898      2.66808      2.22477         0.042250      0.005623     -0.000843
     -0.14700     10.73205     11.19791        -0.026068      0.006802     -0.020849
     -2.51034      6.69701     11.00535        -0.024023     -0.020349      0.026832
     -0.03682      5.03904      6.97967        -0.030399     -0.010802      0.002792
      2.41679      9.82157      6.73077         0.028494     -0.055166     -0.012571
      4.30198      2.83077      6.67283        -0.003734     -0.016213      0.026393
      6.80747      9.19065     11.35745         0.001791      0.001927     -0.000065
      4.43712     10.80308      2.24399        -0.020805      0.045853     -0.002345
      2.58107      1.33235     11.20486         0.052036     -0.098981      0.007250
      9.25106      5.70307      2.30456         0.018283      0.008830     -0.049449
      6.80062      6.60424      6.75979        -0.048660      0.005196     -0.011213
      6.97328      0.91383      2.62110         0.013860     -0.043880      0.012982
     -2.07203      9.50446      6.55432         0.015807      0.007282      0.006055
      2.67887      6.77448     10.83489        -0.019722      0.018475     -0.012026
      4.73347      5.34844      2.18594        -0.007099     -0.039049      0.002613
     11.71778      1.58312     11.12779         0.013363      0.013865      0.007672
     -4.47776     10.40411      1.84899        -0.007874     -0.025538     -0.022781
      9.65348      2.71171      6.50132         0.005601     -0.000842      0.010092
     -1.19704      2.47062     13.16334        -0.011542     -0.006008     -0.027949
     -1.34314     10.42017      8.87876         0.010109     -0.004989      0.012603
     -1.79562      5.17205      8.75554         0.001095     -0.000735      0.017130
      3.21657      8.27549      8.90738        -0.040786     -0.004689     -0.041281
      5.28491      1.18686      4.48787         0.039129      0.010090     -0.009135
      5.12421      9.28444     13.21757         0.025023      0.006660     -0.049532
     -3.28193     12.06718     13.10974        -0.031981     -0.006652      0.015240
     10.22972      4.18639      4.54776        -0.005366      0.013610      0.009381
      5.46045      6.48763      4.47603         0.007465     -0.007543      0.047484
     -2.78747      7.99631      8.89438         0.025848      0.010183     -0.026097
      1.94763      5.23424      8.78793        -0.005229      0.001864     -0.013452
      3.89680      4.00775      4.52673        -0.013064      0.009177      0.021512
     10.91770      0.11930      0.19637         0.017532     -0.002962     -0.096446
      8.60284      8.81907      0.16597        -0.012436     -0.022681     -0.088916
      8.79454      1.15253      4.54990        -0.029225      0.006397      0.018723
      1.51914     10.79937      8.85863         0.005623     -0.006769      0.014210
      1.60099      2.62433      0.14536         0.006992     -0.051447     -0.048619
      8.38059      6.68584      4.44384         0.018369      0.008251     -0.056079
 -----------------------------------------------------------------------------------
    total drift:                                0.427606     -0.015551      0.013214


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.38874221 eV

  energy  without entropy=    -1006.38874221  energy(sigma->0) =    -1006.38874221
 
 d Force = 0.9599302E-03[ 0.969E-03, 0.951E-03]  d Energy = 0.9187934E-03 0.411E-04
 d Force = 0.1149787E+01[ 0.115E+01, 0.115E+01]  d Ewald  = 0.1768153E+01-0.618E+00


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


    POTLOK:  cpu time      2.3162: real time      2.3229


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


 stress matrix after NEB project (eV)
     -0.12368     -0.22299     -0.14465
     -0.22297     -0.01089      0.14455
     -0.14435      0.14323     -0.05463
  FORCES: max atom, RMS     0.165305    0.059087
  FORCE total and by dimension    0.616886    0.141214
  Stress total and by dimension    0.448340    0.222994
 Conjugate gradient step on ions:
 trial-energy change:   -0.000919  1 .order   -0.000964   -0.000955   -0.000973
  (g-gl).g = 0.210E-01      g.g   = 0.196E-01  gl.gl    = 0.101E-01
 g(Force)  = 0.195E-01   g(Stress)= 0.982E-04 ortho     =-0.103E-02
 gamma     =   2.07058
 trial     =   0.05485
 opt step  =   0.21940  (harmonic =   0.21940) maximal distance =0.00426236
 next E    = -1006.391787   (d E  =  -0.00396)


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


    WAVPRE:  cpu time      0.0185: real time      0.0187
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43097.98 KBytes
  max/ min on nodes  :       1484.73        917.85

    ORTHCH:  cpu time      0.1572: real time      0.1576
    POTLOK:  cpu time      2.3453: real time      2.3517
    EDDIAG:  cpu time      0.4930: real time      0.4946
     LOOP+:  cpu time    115.5836: real time    115.9231


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.6160: real time      2.6231
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6234: real time      2.6305

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1225308E-02  (-0.1017031E+00)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624614 magnetization      -0.0336249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.25982747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28633195
  PAW double counting   =     84740.73647597   -92174.13370707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.46435620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38751693 eV

  energy without entropy =    -1006.38751693  energy(sigma->0) =    -1006.38751693


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




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


    TRIAL :  cpu time      3.0032: real time      3.0118
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0043: real time      3.0131

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3328086E-02  (-0.3328087E-02)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624614 magnetization      -0.0336249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.25982747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28633195
  PAW double counting   =     84740.73647597   -92174.13370707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.46768429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39084501 eV

  energy without entropy =    -1006.39084501  energy(sigma->0) =    -1006.39084501


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




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


    TRIAL :  cpu time      3.3247: real time      3.3337
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3256: real time      3.3350

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.2178811E-03  (-0.2178802E-03)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624614 magnetization      -0.0336249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.25982747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28633195
  PAW double counting   =     84740.73647597   -92174.13370707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.46790217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39106289 eV

  energy without entropy =    -1006.39106289  energy(sigma->0) =    -1006.39106289


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1256: real time      3.1330
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1265: real time      3.1343

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.1500931E-04  (-0.1500901E-04)
 number of electron     770.9999995 magnetization      -1.0000000
 augmentation part      164.1624614 magnetization      -0.0336249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.25982747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28633195
  PAW double counting   =     84740.73647597   -92174.13370707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.46791718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39107790 eV

  energy without entropy =    -1006.39107790  energy(sigma->0) =    -1006.39107790


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      3.4669: real time      3.4751
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      3.6066: real time      3.6156

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.2524481E-05  (-0.2524541E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1622889 magnetization      -0.0333243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.25982747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28633195
  PAW double counting   =     84740.73647597   -92174.13370707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.46791970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39108043 eV

  energy without entropy =    -1006.39108043  energy(sigma->0) =    -1006.39108043


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4304: real time      0.4314
    SETDIJ:  cpu time      2.3763: real time      2.3820
    TRIAL :  cpu time      1.7563: real time      1.7607
    CORREC:  cpu time      3.0732: real time      3.0808
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.7757: real time      7.7948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4547149E-03  (-0.4719346E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1631762 magnetization      -0.0332279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.87533175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27374772
  PAW double counting   =     84738.22609365   -92171.58634502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.87635621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39062571 eV

  energy without entropy =    -1006.39062571  energy(sigma->0) =    -1006.39062571


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      1.7232: real time      1.7299
    CORREC:  cpu time      3.1723: real time      3.1800
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.3534: real time      7.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4863237E-04  (-0.1218817E-03)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627958 magnetization      -0.0329828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.03039282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28030988
  PAW double counting   =     84738.39150795   -92171.82938104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.65028420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39067435 eV

  energy without entropy =    -1006.39067435  energy(sigma->0) =    -1006.39067435


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4832
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      1.7888: real time      1.7933
    CORREC:  cpu time      3.3042: real time      3.3123
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.5871: real time      7.6060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262781E-03  (-0.4637849E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1633849 magnetization      -0.0331206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.92888539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27890200
  PAW double counting   =     84738.19647393   -92171.56503451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.81982253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39080062 eV

  energy without entropy =    -1006.39080062  energy(sigma->0) =    -1006.39080062


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5101: real time      0.5113
    SETDIJ:  cpu time      1.8630: real time      1.8674
    TRIAL :  cpu time      1.7869: real time      1.7914
    CORREC:  cpu time      3.2592: real time      3.2672
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.5607: real time      7.5791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4451042E-04  (-0.1232142E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1630253 magnetization      -0.0332098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.03574849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28479186
  PAW double counting   =     84738.28184172   -92171.69459460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.67470151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39084513 eV

  energy without entropy =    -1006.39084513  energy(sigma->0) =    -1006.39084513


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.7892: real time      1.7937
    CORREC:  cpu time      3.1476: real time      3.1553
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3740: real time      7.3920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098160E-04  (-0.5953161E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1619851 magnetization      -0.0335789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.98475452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28302057
  PAW double counting   =     84738.22836855   -92171.60671521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75834139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39085612 eV

  energy without entropy =    -1006.39085612  energy(sigma->0) =    -1006.39085612


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      2.0657: real time      2.0706
    TRIAL :  cpu time      1.7179: real time      1.7223
    CORREC:  cpu time      3.2393: real time      3.2472
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.5980: real time      7.6169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8741365E-05  (-0.2717382E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1623891 magnetization      -0.0333225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.96623964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28023607
  PAW double counting   =     84738.34910846   -92171.65727040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.84426523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39086486 eV

  energy without entropy =    -1006.39086486  energy(sigma->0) =    -1006.39086486


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4892: real time      0.4903
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.7921: real time      1.7966
    CORREC:  cpu time      3.2388: real time      3.2467
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.5108: real time      7.5295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2823009E-04  (-0.1284305E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1625939 magnetization      -0.0330825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.00628394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28197673
  PAW double counting   =     84738.38085067   -92171.72308455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.77191788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39089309 eV

  energy without entropy =    -1006.39089309  energy(sigma->0) =    -1006.39089309


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4309: real time      0.4319
    SETDIJ:  cpu time      1.8395: real time      1.8439
    TRIAL :  cpu time      1.7996: real time      1.8041
    CORREC:  cpu time      3.2160: real time      3.2239
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4272: real time      7.4457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313593E-04  (-0.7930142E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627647 magnetization      -0.0329900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99843850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28183547
  PAW double counting   =     84738.35697151   -92171.71259548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.76624511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39090622 eV

  energy without entropy =    -1006.39090622  energy(sigma->0) =    -1006.39090622


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




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


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8602: real time      1.8646
    TRIAL :  cpu time      1.7296: real time      1.7339
    CORREC:  cpu time      3.1553: real time      3.1630
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3276: real time      7.3457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8174058E-05  (-0.6019887E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1630870 magnetization      -0.0330828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.98516925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28138970
  PAW double counting   =     84738.33683904   -92171.70320929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.76833048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39091440 eV

  energy without entropy =    -1006.39091440  energy(sigma->0) =    -1006.39091440


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.8656: real time      1.8700
    TRIAL :  cpu time      1.7147: real time      1.7190
    CORREC:  cpu time      3.1820: real time      3.1898
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.3521: real time      7.3704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6271075E-05  (-0.3273952E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1630521 magnetization      -0.0332020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.01579651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28260951
  PAW double counting   =     84738.37066654   -92171.76567022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.71029588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092067 eV

  energy without entropy =    -1006.39092067  energy(sigma->0) =    -1006.39092067


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5071: real time      0.5083
    SETDIJ:  cpu time      1.8906: real time      1.8951
    TRIAL :  cpu time      1.7647: real time      1.7692
    CORREC:  cpu time      3.2958: real time      3.3038
    CHARGE:  cpu time      0.1529: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.6120: real time      7.6309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3570414E-05  (-0.2523682E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1629301 magnetization      -0.0332304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63878.00289308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28213247
  PAW double counting   =     84738.35129460   -92171.74375805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.72526607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092424 eV

  energy without entropy =    -1006.39092424  energy(sigma->0) =    -1006.39092424


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5135: real time      0.5160
    SETDIJ:  cpu time      1.8600: real time      1.8663
    TRIAL :  cpu time      1.7581: real time      1.7633
    CORREC:  cpu time      3.1573: real time      3.1663
    CHARGE:  cpu time      0.1376: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4278: real time      7.4514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521374E-05  (-0.1771040E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1628895 magnetization      -0.0332043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99110912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28167170
  PAW double counting   =     84738.33239680   -92171.71568676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74576426
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092576 eV

  energy without entropy =    -1006.39092576  energy(sigma->0) =    -1006.39092576


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4318
    SETDIJ:  cpu time      1.8405: real time      1.8456
    TRIAL :  cpu time      1.7455: real time      1.7506
    CORREC:  cpu time      3.1301: real time      3.1393
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2847: real time      7.3061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5072361E-06  (-0.8234170E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1628751 magnetization      -0.0331683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99566285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28181371
  PAW double counting   =     84738.33468236   -92171.71611059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74321479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092627 eV

  energy without entropy =    -1006.39092627  energy(sigma->0) =    -1006.39092627


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4286: real time      0.4297
    SETDIJ:  cpu time      1.8792: real time      1.8845
    TRIAL :  cpu time      1.7254: real time      1.7308
    CORREC:  cpu time      3.2090: real time      3.2181
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3808: real time      7.4019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5670008E-06  (-0.4921437E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1628393 magnetization      -0.0331517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99850394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28187627
  PAW double counting   =     84738.33827418   -92171.71879837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74134085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092683 eV

  energy without entropy =    -1006.39092683  energy(sigma->0) =    -1006.39092683


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5000: real time      0.5016
    SETDIJ:  cpu time      1.8569: real time      1.8621
    TRIAL :  cpu time      1.7908: real time      1.7958
    CORREC:  cpu time      3.2497: real time      3.2594
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.5387: real time      7.5608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3242603E-06  (-0.4688086E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1628259 magnetization      -0.0331395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99536733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28173179
  PAW double counting   =     84738.33504304   -92171.71234571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74755483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092716 eV

  energy without entropy =    -1006.39092716  energy(sigma->0) =    -1006.39092716


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4417
    SETDIJ:  cpu time      1.8567: real time      1.8619
    TRIAL :  cpu time      1.7404: real time      1.7457
    CORREC:  cpu time      3.2661: real time      3.2753
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      7.4697: real time      7.4911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4340691E-06  (-0.6630238E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627873 magnetization      -0.0331292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99587571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28173188
  PAW double counting   =     84738.33598831   -92171.71215891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74817905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092759 eV

  energy without entropy =    -1006.39092759  energy(sigma->0) =    -1006.39092759


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4372
    SETDIJ:  cpu time      1.8423: real time      1.8473
    TRIAL :  cpu time      1.7226: real time      1.7278
    CORREC:  cpu time      3.1723: real time      3.1815
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3117: real time      7.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8794304E-06  (-0.5088994E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1628032 magnetization      -0.0331256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99200034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28155899
  PAW double counting   =     84738.33203455   -92171.70465392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75543364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092847 eV

  energy without entropy =    -1006.39092847  energy(sigma->0) =    -1006.39092847


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.9362: real time      1.9416
    TRIAL :  cpu time      1.7217: real time      1.7271
    CORREC:  cpu time      2.6487: real time      2.6557
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.8722: real time      6.8918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5171605E-06  ( 0.1747613E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627864 magnetization      -0.0331197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99606085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28170580
  PAW double counting   =     84738.33690500   -92171.71109419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.74995063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39092899 eV

  energy without entropy =    -1006.39092899  energy(sigma->0) =    -1006.39092899


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4339
    SETDIJ:  cpu time      1.9035: real time      1.9087
    TRIAL :  cpu time      1.7721: real time      1.7778
    CORREC:  cpu time      3.2291: real time      3.2383
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.5124: real time      7.5346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449516E-05  (-0.1290399E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627264 magnetization      -0.0331132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99458658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28163067
  PAW double counting   =     84738.33545408   -92171.70805866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75293584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093044 eV

  energy without entropy =    -1006.39093044  energy(sigma->0) =    -1006.39093044


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5047
    SETDIJ:  cpu time      1.8749: real time      1.8799
    TRIAL :  cpu time      1.7232: real time      1.7277
    CORREC:  cpu time      3.2022: real time      3.2101
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.4591: real time      7.4784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3946479E-07  (-0.1965870E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627742 magnetization      -0.0331107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.98309303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28117784
  PAW double counting   =     84738.32160845   -92171.68834481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.76984482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093048 eV

  energy without entropy =    -1006.39093048  energy(sigma->0) =    -1006.39093048


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




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      1.7138: real time      1.7182
    CORREC:  cpu time      3.1579: real time      3.1657
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3159: real time      7.3343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916269E-05  (-0.4525539E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627850 magnetization      -0.0331089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99222872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28152838
  PAW double counting   =     84738.33191862   -92171.70325091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75646565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093239 eV

  energy without entropy =    -1006.39093239  energy(sigma->0) =    -1006.39093239


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




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4412: real time      0.4423
    SETDIJ:  cpu time      1.9124: real time      1.9170
    TRIAL :  cpu time      1.8614: real time      1.8661
    CORREC:  cpu time      2.7191: real time      2.7256
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.0966: real time      7.1139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4809845E-06  ( 0.2495212E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627714 magnetization      -0.0331063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99439315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28160589
  PAW double counting   =     84738.33419469   -92171.70657730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75332889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093288 eV

  energy without entropy =    -1006.39093288  energy(sigma->0) =    -1006.39093288


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




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8521: real time      1.8565
    TRIAL :  cpu time      1.8152: real time      1.8198
    CORREC:  cpu time      2.6663: real time      2.6726
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      6.9149: real time      6.9315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8044444E-06  ( 0.1160461E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627775 magnetization      -0.0331048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99194696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28150140
  PAW double counting   =     84738.33071869   -92171.70177450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75699820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093368 eV

  energy without entropy =    -1006.39093368  energy(sigma->0) =    -1006.39093368


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




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.9189: real time      1.9234
    TRIAL :  cpu time      1.7216: real time      1.7260
    CORREC:  cpu time      2.6678: real time      2.6741
    CHARGE:  cpu time      0.1760: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      6.9346: real time      6.9517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5306356E-06  ( 0.1887900E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627675 magnetization      -0.0331025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99300224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28154257
  PAW double counting   =     84738.33100784   -92171.70261636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75543190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093421 eV

  energy without entropy =    -1006.39093421  energy(sigma->0) =    -1006.39093421


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




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8563: real time      1.8607
    TRIAL :  cpu time      1.8002: real time      1.8047
    CORREC:  cpu time      2.6756: real time      2.6819
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.9259: real time      6.9428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5181209E-06  ( 0.5620542E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627820 magnetization      -0.0331012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99123970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28146296
  PAW double counting   =     84738.32840276   -92171.69906698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75805966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093473 eV

  energy without entropy =    -1006.39093473  energy(sigma->0) =    -1006.39093473


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




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4397
    SETDIJ:  cpu time      1.8540: real time      1.8584
    TRIAL :  cpu time      1.7162: real time      1.7206
    CORREC:  cpu time      2.6453: real time      2.6515
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.7932: real time      6.8100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3759196E-06  ( 0.2169242E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627759 magnetization      -0.0330973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99382820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28156519
  PAW double counting   =     84738.33030976   -92171.70233431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75421343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093510 eV

  energy without entropy =    -1006.39093510  energy(sigma->0) =    -1006.39093510


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




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.8339: real time      1.8382
    TRIAL :  cpu time      1.7797: real time      1.7842
    CORREC:  cpu time      2.6914: real time      2.6977
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.8784: real time      6.8952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8265488E-06  ( 0.2191705E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627678 magnetization      -0.0330950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99272950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28151189
  PAW double counting   =     84738.32756925   -92171.69899188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75586158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093593 eV

  energy without entropy =    -1006.39093593  energy(sigma->0) =    -1006.39093593


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




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8390: real time      1.8434
    TRIAL :  cpu time      1.8943: real time      1.8991
    CORREC:  cpu time      2.7149: real time      2.7213
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.0497: real time      7.0669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4147587E-06  ( 0.1841201E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627728 magnetization      -0.0330921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99133382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28144795
  PAW double counting   =     84738.32539009   -92171.69605546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75795100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093635 eV

  energy without entropy =    -1006.39093635  energy(sigma->0) =    -1006.39093635


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




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4459
    SETDIJ:  cpu time      1.8410: real time      1.8454
    TRIAL :  cpu time      1.8919: real time      1.8967
    CORREC:  cpu time     12.7981: real time     12.8295
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time     17.1369: real time     17.1794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5533948E-06  (-0.5924051E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627582 magnetization      -0.0330796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99234666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28147745
  PAW double counting   =     84738.32513882   -92171.69629366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75647874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093690 eV

  energy without entropy =    -1006.39093690  energy(sigma->0) =    -1006.39093690


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




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8226: real time      1.8269
    TRIAL :  cpu time      1.8848: real time      1.8895
    CORREC:  cpu time      3.2608: real time      3.2688
    CHARGE:  cpu time      0.1715: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      7.6042: real time      7.6228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8662173E-06  (-0.1882251E-05)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627796 magnetization      -0.0330794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.98934440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28135037
  PAW double counting   =     84738.31601810   -92171.68563088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.76089511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093603 eV

  energy without entropy =    -1006.39093603  energy(sigma->0) =    -1006.39093603


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




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      1.8358: real time      1.8401
    TRIAL :  cpu time      1.7318: real time      1.7362
    CORREC:  cpu time      3.2315: real time      3.2394
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.4695: real time      7.4882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1939319E-05  (-0.2011808E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627702 magnetization      -0.0330783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99381389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28150098
  PAW double counting   =     84738.32164817   -92171.69346737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75437173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093797 eV

  energy without entropy =    -1006.39093797  energy(sigma->0) =    -1006.39093797


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




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4868
    SETDIJ:  cpu time      1.8885: real time      1.8929
    TRIAL :  cpu time      1.8496: real time      1.8542
    CORREC:  cpu time      2.7572: real time      2.7637
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1177: real time      7.1394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2061424E-06  ( 0.1007878E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627668 magnetization      -0.0330753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99221683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28142964
  PAW double counting   =     84738.31945818   -92171.69038018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75679487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093818 eV

  energy without entropy =    -1006.39093818  energy(sigma->0) =    -1006.39093818


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




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4330: real time      0.4340
    SETDIJ:  cpu time      1.8747: real time      1.8791
    TRIAL :  cpu time      1.8249: real time      1.8295
    CORREC:  cpu time      3.1512: real time      3.1590
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4246: real time      7.4429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3076420E-06  (-0.1099039E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627801 magnetization      -0.0330735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99164817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28140531
  PAW double counting   =     84738.31844631   -92171.68898522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75772260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093849 eV

  energy without entropy =    -1006.39093849  energy(sigma->0) =    -1006.39093849


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




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.8588: real time      1.8632
    TRIAL :  cpu time      1.9218: real time      1.9267
    CORREC:  cpu time      3.2672: real time      3.2752
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6368: real time      7.6558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168228E-06  (-0.1308465E-06)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627676 magnetization      -0.0330671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99438823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28149951
  PAW double counting   =     84738.32112602   -92171.69297640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75376539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093860 eV

  energy without entropy =    -1006.39093860  energy(sigma->0) =    -1006.39093860


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




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5078: real time      0.5090
    SETDIJ:  cpu time      1.8486: real time      1.8530
    TRIAL :  cpu time      1.8058: real time      1.8103
    CORREC:  cpu time      3.1667: real time      3.1744
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      7.4943: real time      7.5130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1721928E-06  (-0.5353298E-07)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627706 magnetization      -0.0330669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99242979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28140418
  PAW double counting   =     84738.31855990   -92171.68917533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75686362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093877 eV

  energy without entropy =    -1006.39093877  energy(sigma->0) =    -1006.39093877


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




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4520
    SETDIJ:  cpu time      1.8588: real time      1.8632
    TRIAL :  cpu time      1.7284: real time      1.7328
    CORREC:  cpu time      3.1547: real time      3.1624
    EDDIAG:  cpu time      0.4907: real time      0.4919
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.8215: real time      7.8409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1334411E-07  (-0.1362220E-07)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627703 magnetization      -0.0330665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.86799449
  Ewald energy   TEWEN  =     -5898.69727021
  -Hartree energ DENC   =    -63877.99294305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.28142612
  PAW double counting   =     84738.31909084   -92171.68996374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.75611480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39093876 eV

  energy without entropy =    -1006.39093876  energy(sigma->0) =    -1006.39093876


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


  average scaling for gradient   0.3746


 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 -86.5602       2 -52.8050       3 -52.0585       4 -52.4822       5 -53.3491
       6 -52.1416       7 -52.2650       8 -53.2041       9 -53.4705      10-104.5602
      11-105.3385      12-105.1107      13-105.1228      14-104.7026      15-105.0920
      16-104.4612      17-105.2072      18-105.5328      19-105.8014      20-104.5929
      21-106.0624      22-105.0322      23-104.4845      24 -85.6404      25 -85.5379
      26 -85.1175      27 -85.1172      28 -85.3650      29 -85.3970      30 -85.6404
      31 -84.2773      32 -85.0849      33 -84.9218      34 -84.3714      35 -84.8618
      36 -85.4104      37 -85.0827      38-124.8448      39-125.7564      40-124.0542
      41-125.2996      42-124.2472      43-124.2640      44-125.2036      45-125.5428
      46-125.4147      47-125.0404      48-125.5576      49-125.2323      50-125.1854
      51-125.5720      52-125.3348      53-124.5832      54-124.8358      55-125.8456
      56-122.6136      57-125.7760      58-124.6301      59-126.7642      60-123.5949
      61-123.6261      62-126.5635      63-123.8313      64-125.1682      65-122.3504
      66-123.7875      67-124.5665      68-122.4708      69-126.6455      70-125.8240
      71-125.7980      72-125.2233      73-125.7901      74-124.5296      75-123.8705
      76-125.0133      77-126.2353      78-125.0622      79-125.0515      80-125.5161
      81-125.0341      82-125.0503      83-125.3331      84-123.4913      85-125.9941
      86-123.5489      87-125.8037      88-123.8126      89-124.5136      90-125.5662
      91-126.2467      92-124.5821      93-124.8030      94-125.5023      95-125.3345
      96-125.1495      97-125.4470      98-125.3358      99-125.4942     100-124.5597
     101-124.9673     102-124.9979     103-125.1535     104-124.9868     105-125.6327
     106-125.4041     107-125.0685     108-124.7416     109-125.2553
 
 
 
 E-fermi :   1.2282     XC(G=0):  -6.8504     alpha+bet : -6.3333

 Fermi energy:         1.2282483518

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4213      1.00000
      2    -139.2968      1.00000
      3    -139.1481      1.00000
      4    -138.7403      1.00000
      5    -138.4234      1.00000
      6    -138.2015      1.00000
      7    -138.0748      1.00000
      8    -137.9934      1.00000
      9    -113.8625      1.00000
     10    -106.8876      1.00000
     11    -106.6268      1.00000
     12    -106.3573      1.00000
     13    -106.1617      1.00000
     14    -106.0300      1.00000
     15    -105.9470      1.00000
     16    -105.9348      1.00000
     17    -105.9165      1.00000
     18    -105.8553      1.00000
     19    -105.5251      1.00000
     20    -105.4147      1.00000
     21    -105.3834      1.00000
     22    -105.3093      1.00000
     23    -105.2847      1.00000
     24     -93.6593      1.00000
     25     -93.6428      1.00000
     26     -93.6166      1.00000
     27     -93.5441      1.00000
     28     -93.5274      1.00000
     29     -93.4704      1.00000
     30     -93.4032      1.00000
     31     -93.3688      1.00000
     32     -93.3236      1.00000
     33     -92.9915      1.00000
     34     -92.9661      1.00000
     35     -92.9080      1.00000
     36     -92.6828      1.00000
     37     -92.6427      1.00000
     38     -92.5906      1.00000
     39     -92.4745      1.00000
     40     -92.4073      1.00000
     41     -92.3632      1.00000
     42     -92.3435      1.00000
     43     -92.2968      1.00000
     44     -92.2645      1.00000
     45     -92.2279      1.00000
     46     -92.2077      1.00000
     47     -92.1535      1.00000
     48     -69.7967      1.00000
     49     -69.7844      1.00000
     50     -69.6920      1.00000
     51     -66.6308      1.00000
     52     -66.6168      1.00000
     53     -66.6014      1.00000
     54     -66.3723      1.00000
     55     -66.3510      1.00000
     56     -66.3423      1.00000
     57     -66.1171      1.00000
     58     -66.0917      1.00000
     59     -66.0489      1.00000
     60     -65.9217      1.00000
     61     -65.8870      1.00000
     62     -65.8636      1.00000
     63     -65.7884      1.00000
     64     -65.7679      1.00000
     65     -65.7218      1.00000
     66     -65.7098      1.00000
     67     -65.7049      1.00000
     68     -65.6841      1.00000
     69     -65.6780      1.00000
     70     -65.6626      1.00000
     71     -65.6530      1.00000
     72     -65.6393      1.00000
     73     -65.6313      1.00000
     74     -65.6112      1.00000
     75     -65.5911      1.00000
     76     -65.5858      1.00000
     77     -65.5497      1.00000
     78     -65.2952      1.00000
     79     -65.2673      1.00000
     80     -65.1967      1.00000
     81     -65.1955      1.00000
     82     -65.1495      1.00000
     83     -65.1432      1.00000
     84     -65.1305      1.00000
     85     -65.0929      1.00000
     86     -65.0834      1.00000
     87     -65.0702      1.00000
     88     -65.0593      1.00000
     89     -65.0506      1.00000
     90     -65.0160      1.00000
     91     -64.9654      1.00000
     92     -64.9491      1.00000
     93     -25.4598      1.00000
     94     -25.3597      1.00000
     95     -25.2229      1.00000
     96     -24.5636      1.00000
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    520       9.9146      0.00000
 Fermi energy:         1.2282483518

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4211      1.00000
      2    -139.2965      1.00000
      3    -139.1481      1.00000
      4    -138.7403      1.00000
      5    -138.4234      1.00000
      6    -138.2013      1.00000
      7    -138.0748      1.00000
      8    -137.9932      1.00000
      9    -113.9126      1.00000
     10    -106.8876      1.00000
     11    -106.6268      1.00000
     12    -106.3573      1.00000
     13    -106.1617      1.00000
     14    -106.0301      1.00000
     15    -105.9470      1.00000
     16    -105.9349      1.00000
     17    -105.9164      1.00000
     18    -105.8553      1.00000
     19    -105.5251      1.00000
     20    -105.4147      1.00000
     21    -105.3834      1.00000
     22    -105.3093      1.00000
     23    -105.2847      1.00000
     24     -93.6591      1.00000
     25     -93.6423      1.00000
     26     -93.6164      1.00000
     27     -93.5440      1.00000
     28     -93.5272      1.00000
     29     -93.4703      1.00000
     30     -93.4032      1.00000
     31     -93.3689      1.00000
     32     -93.3237      1.00000
     33     -92.9915      1.00000
     34     -92.9661      1.00000
     35     -92.9080      1.00000
     36     -92.6828      1.00000
     37     -92.6428      1.00000
     38     -92.5906      1.00000
     39     -92.4742      1.00000
     40     -92.4069      1.00000
     41     -92.3628      1.00000
     42     -92.3435      1.00000
     43     -92.2968      1.00000
     44     -92.2645      1.00000
     45     -92.2278      1.00000
     46     -92.2076      1.00000
     47     -92.1536      1.00000
     48     -69.8830      1.00000
     49     -69.8357      1.00000
     50     -69.7457      1.00000
     51     -66.6308      1.00000
     52     -66.6169      1.00000
     53     -66.6014      1.00000
     54     -66.3723      1.00000
     55     -66.3510      1.00000
     56     -66.3423      1.00000
     57     -66.1171      1.00000
     58     -66.0917      1.00000
     59     -66.0490      1.00000
     60     -65.9217      1.00000
     61     -65.8870      1.00000
     62     -65.8636      1.00000
     63     -65.7885      1.00000
     64     -65.7687      1.00000
     65     -65.7219      1.00000
     66     -65.7098      1.00000
     67     -65.7050      1.00000
     68     -65.6839      1.00000
     69     -65.6779      1.00000
     70     -65.6626      1.00000
     71     -65.6530      1.00000
     72     -65.6393      1.00000
     73     -65.6314      1.00000
     74     -65.6112      1.00000
     75     -65.5911      1.00000
     76     -65.5854      1.00000
     77     -65.5497      1.00000
     78     -65.2952      1.00000
     79     -65.2673      1.00000
     80     -65.1967      1.00000
     81     -65.1955      1.00000
     82     -65.1495      1.00000
     83     -65.1432      1.00000
     84     -65.1305      1.00000
     85     -65.0929      1.00000
     86     -65.0834      1.00000
     87     -65.0702      1.00000
     88     -65.0593      1.00000
     89     -65.0506      1.00000
     90     -65.0160      1.00000
     91     -64.9654      1.00000
     92     -64.9491      1.00000
     93     -25.4609      1.00000
     94     -25.3624      1.00000
     95     -25.2229      1.00000
     96     -24.5668      1.00000
     97     -24.5382      1.00000
     98     -24.5232      1.00000
     99     -24.4745      1.00000
    100     -24.3729      1.00000
    101     -24.2860      1.00000
    102     -24.2533      1.00000
    103     -24.1781      1.00000
    104     -24.0748      1.00000
    105     -23.7307      1.00000
    106     -23.6072      1.00000
    107     -23.2413      1.00000
    108     -22.8921      1.00000
    109     -22.8684      1.00000
    110     -22.7793      1.00000
    111     -22.7419      1.00000
    112     -22.6509      1.00000
    113     -22.6211      1.00000
    114     -22.4771      1.00000
    115     -22.4273      1.00000
    116     -22.3976      1.00000
    117     -22.3704      1.00000
    118     -22.3024      1.00000
    119     -22.2604      1.00000
    120     -22.2387      1.00000
    121     -22.1642      1.00000
    122     -22.1536      1.00000
    123     -22.1401      1.00000
    124     -22.1062      1.00000
    125     -22.0874      1.00000
    126     -22.0404      1.00000
    127     -21.9739      1.00000
    128     -21.9434      1.00000
    129     -21.9387      1.00000
    130     -21.9145      1.00000
    131     -21.8895      1.00000
    132     -21.8589      1.00000
    133     -21.8512      1.00000
    134     -21.7842      1.00000
    135     -21.7582      1.00000
    136     -21.7535      1.00000
    137     -21.6928      1.00000
    138     -21.6868      1.00000
    139     -21.6430      1.00000
    140     -21.6183      1.00000
    141     -21.5493      1.00000
    142     -21.5116      1.00000
    143     -21.4440      1.00000
    144     -21.3305      1.00000
    145     -21.3187      1.00000
    146     -21.2707      1.00000
    147     -21.2377      1.00000
    148     -21.1800      1.00000
    149     -21.1295      1.00000
    150     -21.0723      1.00000
    151     -20.7144      1.00000
    152     -20.6795      1.00000
    153     -20.5416      1.00000
    154     -20.4886      1.00000
    155     -20.4247      1.00000
    156     -20.2135      1.00000
    157     -20.1615      1.00000
    158     -20.1129      1.00000
    159     -20.0813      1.00000
    160     -19.8695      1.00000
    161     -19.7963      1.00000
    162     -18.6914      1.00000
    163     -18.5550      1.00000
    164     -18.4117      1.00000
    165     -13.8539      1.00000
    166     -13.4927      1.00000
    167     -13.3889      1.00000
    168     -12.7377      1.00000
    169     -12.5282      1.00000
    170     -12.3724      1.00000
    171     -12.2376      1.00000
    172     -11.7023      1.00000
    173     -11.5983      1.00000
    174     -11.5535      1.00000
    175     -11.4952      1.00000
    176     -11.2808      1.00000
    177     -11.1247      1.00000
    178     -10.9075      1.00000
    179     -10.7572      1.00000
    180     -10.5766      1.00000
    181     -10.4607      1.00000
    182     -10.4090      1.00000
    183     -10.1567      1.00000
    184     -10.1301      1.00000
    185     -10.0522      1.00000
    186     -10.0057      1.00000
    187      -9.9244      1.00000
    188      -9.8502      1.00000
    189      -9.7978      1.00000
    190      -9.7218      1.00000
    191      -9.6580      1.00000
    192      -9.6068      1.00000
    193      -9.5796      1.00000
    194      -9.4682      1.00000
    195      -9.4053      1.00000
    196      -9.3805      1.00000
    197      -9.3112      1.00000
    198      -9.1959      1.00000
    199      -9.1526      1.00000
    200      -9.1280      1.00000
    201      -9.0624      1.00000
    202      -9.0132      1.00000
    203      -8.9905      1.00000
    204      -8.9324      1.00000
    205      -8.8685      1.00000
    206      -8.7766      1.00000
    207      -8.7327      1.00000
    208      -8.6829      1.00000
    209      -8.6346      1.00000
    210      -8.6001      1.00000
    211      -8.5475      1.00000
    212      -8.5375      1.00000
    213      -8.4750      1.00000
    214      -8.4209      1.00000
    215      -8.3789      1.00000
    216      -8.3333      1.00000
    217      -8.2054      1.00000
    218      -8.1631      1.00000
    219      -7.9284      1.00000
    220      -7.8804      1.00000
    221      -7.7086      1.00000
    222      -7.6732      1.00000
    223      -7.6542      1.00000
    224      -7.5013      1.00000
    225      -7.3753      1.00000
    226      -7.3279      1.00000
    227      -7.2331      1.00000
    228      -7.1738      1.00000
    229      -6.9918      1.00000
    230      -6.9009      1.00000
    231      -6.8553      1.00000
    232      -6.8450      1.00000
    233      -6.8123      1.00000
    234      -6.7939      1.00000
    235      -6.7070      1.00000
    236      -6.6840      1.00000
    237      -6.6184      1.00000
    238      -6.5529      1.00000
    239      -6.5401      1.00000
    240      -6.5200      1.00000
    241      -6.4998      1.00000
    242      -6.4307      1.00000
    243      -6.4135      1.00000
    244      -6.3727      1.00000
    245      -6.3534      1.00000
    246      -6.3309      1.00000
    247      -6.3130      1.00000
    248      -6.2866      1.00000
    249      -6.2733      1.00000
    250      -6.2585      1.00000
    251      -6.2397      1.00000
    252      -6.2161      1.00000
    253      -6.1765      1.00000
    254      -6.1678      1.00000
    255      -6.1208      1.00000
    256      -6.1004      1.00000
    257      -6.0777      1.00000
    258      -6.0259      1.00000
    259      -5.9993      1.00000
    260      -5.9656      1.00000
    261      -5.9303      1.00000
    262      -5.8884      1.00000
    263      -5.8392      1.00000
    264      -5.7682      1.00000
    265      -5.7316      1.00000
    266      -5.6975      1.00000
    267      -5.6450      1.00000
    268      -5.6419      1.00000
    269      -5.6071      1.00000
    270      -5.5567      1.00000
    271      -5.5306      1.00000
    272      -5.4642      1.00000
    273      -5.4205      1.00000
    274      -5.3974      1.00000
    275      -5.3734      1.00000
    276      -5.2672      1.00000
    277      -5.2357      1.00000
    278      -5.2175      1.00000
    279      -5.1992      1.00000
    280      -5.1961      1.00000
    281      -5.1555      1.00000
    282      -5.1354      1.00000
    283      -5.1263      1.00000
    284      -5.1053      1.00000
    285      -5.0484      1.00000
    286      -5.0163      1.00000
    287      -4.9919      1.00000
    288      -4.9837      1.00000
    289      -4.9400      1.00000
    290      -4.9196      1.00000
    291      -4.8909      1.00000
    292      -4.8659      1.00000
    293      -4.8547      1.00000
    294      -4.7962      1.00000
    295      -4.7848      1.00000
    296      -4.7651      1.00000
    297      -4.7272      1.00000
    298      -4.7148      1.00000
    299      -4.6583      1.00000
    300      -4.6446      1.00000
    301      -4.6124      1.00000
    302      -4.5883      1.00000
    303      -4.5656      1.00000
    304      -4.5448      1.00000
    305      -4.4935      1.00000
    306      -4.4918      1.00000
    307      -4.4645      1.00000
    308      -4.4554      1.00000
    309      -4.4247      1.00000
    310      -4.3872      1.00000
    311      -4.3705      1.00000
    312      -4.3610      1.00000
    313      -4.3466      1.00000
    314      -4.3253      1.00000
    315      -4.2924      1.00000
    316      -4.2800      1.00000
    317      -4.2173      1.00000
    318      -4.1957      1.00000
    319      -4.1357      1.00000
    320      -4.1107      1.00000
    321      -4.1052      1.00000
    322      -4.0734      1.00000
    323      -4.0548      1.00000
    324      -4.0369      1.00000
    325      -4.0132      1.00000
    326      -4.0053      1.00000
    327      -3.9870      1.00000
    328      -3.9535      1.00000
    329      -3.9124      1.00000
    330      -3.9013      1.00000
    331      -3.8976      1.00000
    332      -3.8810      1.00000
    333      -3.8647      1.00000
    334      -3.8516      1.00000
    335      -3.8200      1.00000
    336      -3.7934      1.00000
    337      -3.7872      1.00000
    338      -3.7517      1.00000
    339      -3.7299      1.00000
    340      -3.7178      1.00000
    341      -3.6736      1.00000
    342      -3.6575      1.00000
    343      -3.6343      1.00000
    344      -3.6048      1.00000
    345      -3.5919      1.00000
    346      -3.5210      1.00000
    347      -3.5077      1.00000
    348      -3.4714      1.00000
    349      -3.4487      1.00000
    350      -3.4094      1.00000
    351      -3.3957      1.00000
    352      -3.3728      1.00000
    353      -3.3414      1.00000
    354      -3.3104      1.00000
    355      -3.2980      1.00000
    356      -3.2264      1.00000
    357      -3.1928      1.00000
    358      -3.1763      1.00000
    359      -3.1335      1.00000
    360      -3.1117      1.00000
    361      -3.0679      1.00000
    362      -3.0420      1.00000
    363      -3.0035      1.00000
    364      -2.9575      1.00000
    365      -2.9470      1.00000
    366      -2.9373      1.00000
    367      -2.8947      1.00000
    368      -2.8358      1.00000
    369      -2.8200      1.00000
    370      -2.7599      1.00000
    371      -2.7148      1.00000
    372      -2.6543      1.00000
    373      -2.5446      1.00000
    374      -2.4429      1.00000
    375      -2.3724      1.00000
    376      -2.2573      1.00000
    377      -2.1631      1.00000
    378      -2.1028      1.00000
    379      -2.0303      1.00000
    380      -1.8994      1.00000
    381      -0.5903      1.00000
    382      -0.5286      1.00000
    383      -0.4717      1.00000
    384      -0.3812      1.00000
    385      -0.3365      1.00000
    386       0.9886      1.00000
    387       3.7108      0.00000
    388       4.3115      0.00000
    389       4.5064      0.00000
    390       4.6425      0.00000
    391       4.8996      0.00000
    392       5.0280      0.00000
    393       5.0503      0.00000
    394       5.1115      0.00000
    395       5.3779      0.00000
    396       5.4619      0.00000
    397       5.5161      0.00000
    398       5.7489      0.00000
    399       5.8199      0.00000
    400       5.8802      0.00000
    401       5.9435      0.00000
    402       5.9939      0.00000
    403       6.0109      0.00000
    404       6.0189      0.00000
    405       6.0420      0.00000
    406       6.0993      0.00000
    407       6.2038      0.00000
    408       6.2297      0.00000
    409       6.3333      0.00000
    410       6.4052      0.00000
    411       6.5132      0.00000
    412       6.6141      0.00000
    413       6.6609      0.00000
    414       6.7161      0.00000
    415       6.7553      0.00000
    416       6.8007      0.00000
    417       6.8320      0.00000
    418       6.8401      0.00000
    419       6.8909      0.00000
    420       6.8994      0.00000
    421       6.9458      0.00000
    422       6.9866      0.00000
    423       7.0118      0.00000
    424       7.0350      0.00000
    425       7.0799      0.00000
    426       7.1142      0.00000
    427       7.1166      0.00000
    428       7.1593      0.00000
    429       7.1913      0.00000
    430       7.1969      0.00000
    431       7.2524      0.00000
    432       7.2765      0.00000
    433       7.2878      0.00000
    434       7.3496      0.00000
    435       7.3521      0.00000
    436       7.3728      0.00000
    437       7.3882      0.00000
    438       7.4238      0.00000
    439       7.4414      0.00000
    440       7.4790      0.00000
    441       7.5083      0.00000
    442       7.5534      0.00000
    443       7.5633      0.00000
    444       7.6218      0.00000
    445       7.6329      0.00000
    446       7.6647      0.00000
    447       7.6914      0.00000
    448       7.7239      0.00000
    449       7.7408      0.00000
    450       7.7634      0.00000
    451       7.7911      0.00000
    452       7.8328      0.00000
    453       7.8429      0.00000
    454       7.8947      0.00000
    455       7.9093      0.00000
    456       7.9394      0.00000
    457       7.9512      0.00000
    458       7.9717      0.00000
    459       8.0128      0.00000
    460       8.0174      0.00000
    461       8.0708      0.00000
    462       8.0972      0.00000
    463       8.1152      0.00000
    464       8.1417      0.00000
    465       8.1750      0.00000
    466       8.2049      0.00000
    467       8.2132      0.00000
    468       8.2276      0.00000
    469       8.2695      0.00000
    470       8.3243      0.00000
    471       8.3318      0.00000
    472       8.3781      0.00000
    473       8.3940      0.00000
    474       8.4044      0.00000
    475       8.4589      0.00000
    476       8.4740      0.00000
    477       8.5136      0.00000
    478       8.5201      0.00000
    479       8.5611      0.00000
    480       8.5673      0.00000
    481       8.6439      0.00000
    482       8.6921      0.00000
    483       8.7189      0.00000
    484       8.7453      0.00000
    485       8.7592      0.00000
    486       8.7949      0.00000
    487       8.7985      0.00000
    488       8.8396      0.00000
    489       8.9189      0.00000
    490       8.9377      0.00000
    491       8.9702      0.00000
    492       8.9932      0.00000
    493       9.0358      0.00000
    494       9.0617      0.00000
    495       9.1082      0.00000
    496       9.1400      0.00000
    497       9.1617      0.00000
    498       9.1805      0.00000
    499       9.1986      0.00000
    500       9.2263      0.00000
    501       9.2784      0.00000
    502       9.2993      0.00000
    503       9.3436      0.00000
    504       9.3581      0.00000
    505       9.3845      0.00000
    506       9.4168      0.00000
    507       9.4495      0.00000
    508       9.4661      0.00000
    509       9.4842      0.00000
    510       9.5379      0.00000
    511       9.5872      0.00000
    512       9.6166      0.00000
    513       9.6406      0.00000
    514       9.6812      0.00000
    515       9.7205      0.00000
    516       9.7987      0.00000
    517       9.8175      0.00000
    518       9.8344      0.00000
    519       9.8668      0.00000
    520       9.9090      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
-79.913  16.022 -16.307  -0.013   0.020   0.014  -0.012   0.016
 16.022   3.750  -6.497   0.002  -0.005  -0.003   0.003  -0.004
-16.307  -6.497  15.856  -0.020  -0.022   0.031  -0.011  -0.012
 -0.013   0.002  -0.020 -73.193   0.009  -0.006 -63.823   0.012
  0.020  -0.005  -0.022   0.009 -73.124   0.005   0.012 -63.762
  0.014  -0.003   0.031  -0.006   0.005 -73.173  -0.012  -0.002
 -0.012   0.003  -0.011 -63.823   0.012  -0.012 -55.702   0.014
  0.016  -0.004  -0.012   0.012 -63.762  -0.002   0.014 -55.648
  0.014  -0.003   0.017  -0.012  -0.002 -63.798  -0.015  -0.007
 -0.016  -0.001   0.028   8.609  -0.039   0.055   5.048  -0.044
  0.011   0.001   0.030  -0.039   8.616   0.064  -0.044   5.050
  0.021   0.003  -0.044   0.055   0.064   8.546   0.063   0.071
 -0.011  -0.030   0.035  -0.003   0.008  -0.018  -0.004   0.007
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.029  -0.003
  0.036  -0.010   0.008   0.001   0.044  -0.000   0.000   0.041
  0.001  -0.034   0.038   0.008  -0.001   0.021   0.007  -0.003
  0.013   0.018  -0.022  -0.011  -0.005   0.002  -0.012  -0.005
 -0.039   0.015   0.072  -0.002  -0.005   0.009  -0.003  -0.003
  0.023  -0.010  -0.046  -0.023   0.007  -0.005  -0.020   0.006
 -0.042   0.007   0.025  -0.001  -0.028   0.001  -0.002  -0.024
 -0.052   0.017   0.077  -0.005  -0.004  -0.018  -0.003  -0.004
  0.018  -0.008  -0.040  -0.001   0.003  -0.004  -0.001   0.002
  0.084   0.041  -0.017   0.028   0.004  -0.016   0.028   0.004
 -0.057  -0.028   0.012  -0.008  -0.021   0.004  -0.009  -0.020
  0.041   0.007  -0.000   0.009  -0.009  -0.014   0.008  -0.012
  0.098   0.044  -0.019   0.004   0.030  -0.011   0.004   0.030
 -0.047  -0.024   0.011   0.020  -0.002   0.026   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.013   0.005
  0.003   0.002   0.001  -0.021  -0.024   0.023  -0.015  -0.017
  0.000  -0.000  -0.003   0.004   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.019  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.019  -0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.013  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.006   0.007  -0.032  -0.020   0.048  -0.035  -0.019
 -0.007   0.002  -0.005   0.033   0.044  -0.050   0.039   0.048
  0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.007  -0.002  -0.006   0.024  -0.002  -0.032   0.026   0.001
  0.002   0.002   0.002   0.002   0.021  -0.017   0.000   0.028
  0.005   0.000   0.003   0.001  -0.025   0.029   0.005  -0.028
 -0.002  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.951  16.045 -16.296  -0.005   0.030   0.001  -0.004   0.027
 16.045   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.296  -6.572  15.434   0.001   0.011  -0.005   0.001   0.001
 -0.005  -0.003   0.001 -73.257   0.035  -0.030 -63.870   0.030
  0.030  -0.010   0.011   0.035 -73.164  -0.008   0.030 -63.790
  0.001   0.005  -0.005  -0.030  -0.008 -73.189  -0.026  -0.008
 -0.004  -0.003   0.001 -63.870   0.030  -0.026 -55.740   0.025
  0.027  -0.011   0.001   0.030 -63.790  -0.008   0.025 -55.672
  0.000   0.006  -0.001  -0.026  -0.008 -63.812  -0.023  -0.007
  0.010   0.008  -0.013   8.592   0.016  -0.010   5.022   0.011
  0.047   0.012  -0.053   0.016   8.623   0.002   0.011   5.048
 -0.022  -0.013   0.029  -0.010   0.002   8.616  -0.003   0.007
 -0.035   0.002  -0.027  -0.006  -0.000  -0.004  -0.004   0.001
  0.039  -0.006   0.023   0.034   0.001  -0.000   0.029  -0.000
  0.036  -0.004  -0.004   0.001   0.040   0.002   0.001   0.035
 -0.012  -0.002  -0.023  -0.000  -0.007   0.034   0.001  -0.005
  0.038  -0.004   0.018  -0.003  -0.000  -0.005  -0.005  -0.001
  0.013  -0.008   0.050   0.010   0.008  -0.014   0.010   0.005
 -0.025   0.008  -0.033  -0.033  -0.005   0.008  -0.031  -0.005
 -0.036   0.002   0.016   0.001  -0.028  -0.006   0.001  -0.029
 -0.009  -0.005   0.052   0.008   0.011  -0.042   0.005   0.011
 -0.023   0.006  -0.031  -0.007  -0.005   0.012  -0.004  -0.003
  0.001   0.022  -0.013  -0.015  -0.013   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.013   0.030   0.010
  0.028   0.003   0.004  -0.003   0.021   0.011  -0.004   0.018
  0.022   0.023  -0.013  -0.013  -0.017   0.047  -0.013  -0.017
  0.011  -0.013   0.011   0.014   0.008  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.001   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.006   0.002  -0.001   0.006
 -0.001  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.002
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.001
  0.015   0.015  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.007  -0.009  -0.002  -0.002   0.002   0.003   0.001   0.004
 -0.000   0.000   0.000  -0.018  -0.018  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.031   0.003   0.005  -0.026
  0.002   0.001  -0.002  -0.010   0.010  -0.007  -0.009   0.011
  0.004   0.006   0.002   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.198  -0.001  -0.006  -0.189   0.050   0.006   0.202  -0.054  -0.001  -0.006   0.003   0.156  -0.106   0.016   0.166
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.006   0.001   2.267   0.180  -0.262  -0.303  -0.192   0.280   0.009   0.005  -0.007  -0.001  -0.031   0.010   0.047
  0.001  -0.189   0.002   0.180   2.299  -0.294  -0.192  -0.335   0.314   0.005   0.011  -0.008   0.039  -0.012   0.031   0.013
  0.001   0.050  -0.002  -0.262  -0.294   2.595   0.280   0.314  -0.655  -0.007  -0.008   0.018  -0.122   0.041  -0.035  -0.100
  0.000   0.006  -0.001  -0.303  -0.192   0.280   0.347   0.206  -0.299  -0.009  -0.005   0.008   0.001   0.034  -0.011  -0.051
 -0.001   0.202  -0.002  -0.192  -0.335   0.314   0.206   0.377  -0.336  -0.005  -0.010   0.009  -0.043   0.013  -0.035  -0.014
 -0.001  -0.054   0.002   0.280   0.314  -0.655  -0.299  -0.336   0.723   0.008   0.009  -0.019   0.132  -0.045   0.038   0.109
  0.000  -0.001   0.000   0.009   0.005  -0.007  -0.009  -0.005   0.008   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.002  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.019  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.156  -0.000  -0.001   0.039  -0.122   0.001  -0.043   0.132  -0.000   0.002  -0.004   1.973   0.019  -0.001  -0.026
 -0.000  -0.106   0.000  -0.031  -0.012   0.041   0.034   0.013  -0.045  -0.000  -0.000   0.002   0.019   1.989   0.001   0.022
  0.000   0.016  -0.000   0.010   0.031  -0.035  -0.011  -0.035   0.038   0.000   0.002  -0.001  -0.001   0.001   1.997  -0.006
  0.001   0.166  -0.000   0.047   0.013  -0.100  -0.051  -0.014   0.109   0.002  -0.000  -0.003  -0.026   0.022  -0.006   1.971
 -0.000  -0.096   0.000  -0.104  -0.021   0.035   0.113   0.023  -0.038  -0.004  -0.001   0.001   0.015  -0.016  -0.001   0.022
  0.000  -0.013  -0.000  -0.022  -0.017   0.035   0.024   0.019  -0.038  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.000
 -0.000   0.005   0.000   0.015   0.015  -0.017  -0.016  -0.016   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.010  -0.000  -0.009  -0.004   0.014   0.010   0.004  -0.016  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.014  -0.000  -0.016  -0.021   0.035   0.018   0.024  -0.038  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.019  -0.008  -0.011   0.021   0.000   0.000  -0.001   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.002   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.010   0.019   0.010   0.009  -0.016  -0.000  -0.000   0.000   0.005   0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.014  -0.018  -0.010  -0.012   0.016   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.002   0.002   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.010  -0.015  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.004  -0.000   0.000   0.000  -0.002  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.742   0.001   0.180   0.344  -0.326  -0.197  -0.375   0.356   0.006   0.011  -0.010   0.133  -0.104   0.025   0.139
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.180  -0.000  -0.054  -0.071   0.075   0.058   0.080  -0.086  -0.002  -0.002   0.002  -0.059   0.064  -0.019  -0.025
  0.000   0.344  -0.001  -0.071  -0.147   0.131   0.080   0.161  -0.146  -0.002  -0.004   0.004  -0.036   0.049   0.040  -0.071
 -0.001  -0.326   0.001   0.075   0.131  -0.154  -0.086  -0.146   0.173   0.002   0.004  -0.004   0.073  -0.032   0.036   0.093
 -0.000  -0.197   0.001   0.058   0.080  -0.086  -0.063  -0.091   0.098   0.002   0.003  -0.003   0.065  -0.069   0.020   0.027
 -0.000  -0.375   0.001   0.080   0.161  -0.146  -0.091  -0.176   0.163   0.003   0.005  -0.005   0.039  -0.053  -0.044   0.078
  0.001   0.356  -0.001  -0.086  -0.146   0.173   0.098   0.163  -0.193  -0.003  -0.005   0.006  -0.079   0.035  -0.039  -0.101
  0.000   0.006  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.133  -0.001  -0.059  -0.036   0.073   0.065   0.039  -0.079  -0.002  -0.001   0.003  -0.016   0.016  -0.002  -0.021
 -0.000  -0.104   0.001   0.064   0.049  -0.032  -0.069  -0.053   0.035   0.002   0.002  -0.001   0.016  -0.008   0.002   0.017
  0.000   0.025  -0.000  -0.019   0.040   0.036   0.020  -0.044  -0.039  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.139  -0.001  -0.025  -0.071   0.093   0.027   0.078  -0.101  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.023  -0.069  -0.002  -0.025   0.075  -0.000   0.001  -0.003   0.011  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.004   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.003   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.006  -0.000   0.000  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.001   0.000  -0.001   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.005
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2497: real time      0.2503
    STRESS:  cpu time      2.5985: real time      2.6047
    FORCOR:  cpu time      0.4400: real time      0.4411
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.86799  1030.86799  1030.86799
  Ewald    1623.05890  1809.51990 -9331.62611  -259.27867  -787.77981 -1763.86978
  Hartree 24389.10093 24545.92957 14942.96238  -229.56562  -757.72996 -1626.03849
  E(xc)   -4579.15345 -4579.73704 -4579.46216     0.45814     0.00420     0.25659
  Local  -41442.16166-41776.74905-21030.49567   475.49913  1548.23844  3385.66013
  n-local   431.12843   437.18322   423.37166    -3.48732    -0.69406    -3.12164
  augment  3756.76804  3755.16998  3756.24495     2.54187    -0.49330     1.30595
  Kinetic 14790.11931 14777.67216 14788.17371    13.64599    -1.50193     5.75852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27150    -0.14327     0.03676    -0.18647     0.04358    -0.04871
  in kB      -0.19590    -0.10337     0.02652    -0.13454     0.03144    -0.03515
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.50
      direct lattice vectors                 reciprocal lattice vectors
    13.871344638  0.037538527  0.069951449     0.071982154  0.041334244 -0.000584524
    -6.904651261 12.024216667  0.000409894    -0.000223206  0.083037340 -0.000299294
     0.080306860  0.048127757 13.292848515    -0.000378787 -0.000220075  0.075231506

  length of vectors
    13.871571807 13.865640831 13.293178217     0.083007782  0.083038179  0.075232781


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.220E+03 -.213E+03 0.281E+03   -.224E+03 0.215E+03 -.272E+03   0.397E+01 -.191E+01 -.867E+01
   0.187E+02 -.175E+03 -.323E+03   -.813E+01 0.176E+03 0.322E+03   -.105E+02 -.973E+00 0.523E+00
   -.447E+02 -.336E+03 -.356E+03   0.493E+02 0.344E+03 0.358E+03   -.453E+01 -.811E+01 -.184E+01
   -.244E+03 0.278E+02 -.307E+03   0.238E+03 -.360E+02 0.310E+03   0.579E+01 0.821E+01 -.266E+01
   -.367E+03 0.109E+03 -.429E+03   0.356E+03 -.110E+03 0.428E+03   0.113E+02 0.505E+00 0.137E+01
   0.269E+03 -.156E+02 0.234E+03   -.278E+03 0.160E+02 -.236E+03   0.932E+01 -.354E+00 0.269E+01
   0.362E+03 -.282E+03 0.351E+03   -.370E+03 0.283E+03 -.352E+03   0.877E+01 -.362E+00 0.120E+01
   0.189E+03 0.246E+03 0.265E+03   -.183E+03 -.236E+03 -.261E+03   -.595E+01 -.971E+01 -.323E+01
   -.122E+03 0.559E+03 0.365E+03   0.125E+03 -.553E+03 -.363E+03   -.298E+01 -.551E+01 -.208E+01
   -.188E+03 -.195E+03 -.156E+03   0.182E+03 0.203E+03 0.158E+03   0.580E+01 -.801E+01 -.102E+01
   0.254E+03 0.709E+02 -.238E+03   -.250E+03 -.712E+02 0.240E+03   -.395E+01 0.354E+00 -.254E+01
   -.875E+02 -.286E+03 0.186E+03   0.923E+02 0.282E+03 -.190E+03   -.485E+01 0.417E+01 0.333E+01
   0.356E+03 0.225E+02 -.309E+03   -.355E+03 -.282E+02 0.312E+03   -.122E+01 0.568E+01 -.334E+01
   0.642E+02 -.173E+03 0.202E+03   -.758E+02 0.173E+03 -.206E+03   0.117E+02 -.788E+00 0.395E+01
   -.459E+03 -.277E+03 0.316E+03   0.471E+03 0.275E+03 -.322E+03   -.117E+02 0.177E+01 0.624E+01
   0.148E+03 -.120E+03 0.238E+03   -.158E+03 0.124E+03 -.243E+03   0.103E+02 -.439E+01 0.452E+01
   0.405E+03 -.437E+02 0.333E+03   -.406E+03 0.492E+02 -.335E+03   0.149E+01 -.545E+01 0.217E+01
   0.192E+03 -.799E+02 -.994E+02   -.196E+03 0.746E+02 0.103E+03   0.368E+01 0.527E+01 -.365E+01
   -.970E+02 0.224E+03 -.137E+03   0.957E+02 -.220E+03 0.137E+03   0.122E+01 -.341E+01 -.852E-01
   -.171E-01 -.190E+03 -.252E+03   0.219E+01 0.200E+03 0.258E+03   -.217E+01 -.984E+01 -.602E+01
   0.110E+03 0.176E+03 0.189E+03   -.109E+03 -.176E+03 -.189E+03   -.111E+01 0.475E+00 -.143E-02
   -.220E+03 0.241E+02 0.132E+03   0.218E+03 -.197E+02 -.133E+03   0.108E+01 -.442E+01 0.693E+00
   -.226E+02 -.296E+03 -.327E+03   0.233E+02 0.307E+03 0.332E+03   -.704E+00 -.107E+02 -.573E+01
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 -----------------------------------------------------------------------------------------------
   -.636E+01 0.200E+02 0.821E+01   0.853E-12 0.114E-11 -.728E-13   0.679E+01 -.200E+02 -.815E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19441      3.82067      3.45387        -0.044122      0.015571      0.118503
     -1.51469     10.52106     10.45605         0.020521      0.005861      0.016552
      5.37656      6.66342      6.07634         0.034834      0.009730     -0.002659
      1.73885      5.46623     10.38054        -0.022130     -0.008747      0.025586
      8.54802      1.54655      6.09566         0.013624      0.004478     -0.023281
     -1.42615     10.74287      7.29152         0.003500      0.015042     -0.026154
      5.36040      6.62681      2.88665         0.014881      0.006134     -0.033152
      1.53829      5.47942      7.26176         0.011419     -0.001361     -0.010620
      8.50262      1.38456      2.98215        -0.019908     -0.034180      0.012877
     -1.41464      2.69092      1.58253         0.037652     -0.014570      0.030466
     -1.43293      5.42826     10.47051        -0.005595      0.064221      0.052990
      2.98003      8.21144      7.15235        -0.048630      0.061903     -0.036974
      5.40141      1.53294      6.21689        -0.024712     -0.023214      0.008989
     10.85933      0.20195     11.74177         0.063812      0.003304     -0.032261
     10.01912      4.18280      2.78293         0.076240     -0.058563      0.029549
     -2.90940      8.12656      7.13013        -0.032410     -0.058428     -0.051388
      4.10438      3.88485      2.79862         0.014430      0.054901     -0.008452
      5.27584      9.39796      1.65516         0.000270     -0.035883      0.005696
     -3.67822     11.91439      1.52381        -0.063523     -0.031418      0.012832
      1.47869     10.82775     10.63092        -0.002602     -0.019458      0.004460
      8.48490      9.31507     11.77371         0.023272      0.017415     -0.006901
      1.70978      2.76048     11.71754         0.036406      0.006994     -0.036527
      8.41835      6.72025      6.22434        -0.030007      0.045917     -0.031632
     -1.51328      5.34618      7.28911         0.002687     -0.025428     -0.004736
      8.44981      9.31527      1.59213         0.014263      0.043258      0.075404
     -3.78892     12.02751     11.67020        -0.066243      0.090464     -0.056789
      5.47778      1.14463      2.99196        -0.052188     -0.009480     -0.023699
      5.36627      9.46090     11.73319         0.027570     -0.033290      0.013696
      3.10038      8.17855     10.39660        -0.009870     -0.010176      0.071376
     10.10735      4.11327      6.03659         0.038122     -0.044536     -0.032823
     -1.30041      2.65455     11.65759         0.003850     -0.046549     -0.024310
      1.57668     10.90774      7.36295        -0.022369      0.007044      0.015172
     -3.02866      7.97423     10.37381        -0.026529      0.038212      0.015181
      1.61317      2.52826      1.66095        -0.060007     -0.006031      0.039417
     10.87300      0.12017      1.70032         0.037521      0.055163      0.091537
      8.36587      6.73216      2.95388        -0.069464      0.048297      0.058001
      3.79594      4.09562      6.02098         0.027719     -0.022780     -0.027663
     11.67548      1.25910      2.30198        -0.010012     -0.065421     -0.022972
     -2.25710      9.16474     11.03791        -0.002674      0.000442     -0.003209
      0.21573      5.84885     10.65786         0.003659     -0.015668      0.007557
     -1.93123      6.65597      6.69223        -0.007223      0.013716     -0.012166
      1.81305      6.96588      6.79924         0.003875      0.014176     -0.015374
      7.07365      1.94082      6.48985         0.041659     -0.028938     -0.015627
      4.89722     10.79244     11.21264        -0.019482      0.036379     -0.021471
      7.01407      9.66802      1.91410        -0.012104     -0.006264      0.010800
     -4.84492     10.92931     11.51250         0.009422     -0.038638      0.005993
      8.79667      2.89893      2.51996         0.084059      0.023450     -0.012803
      4.54163      5.30327      6.61020         0.018149      0.023130      0.000973
      5.02019      2.44507      2.32703        -0.007598     -0.057376      0.024058
      2.23796      9.23727     11.02562        -0.013182      0.012446     -0.001315
      0.16370     10.85369      6.74806         0.007942      0.011016      0.005806
      9.26238      5.17977      6.66097        -0.015630      0.015363      0.005505
      0.10448      2.58572     11.04619        -0.065127      0.027067     -0.019181
      2.17326      1.15327      2.06722         0.049660     -0.039838      0.024354
      6.96446      6.70491      2.33207         0.014911     -0.003205      0.001400
     11.50822      4.05682      2.03790        -0.074254      0.010627      0.023838
     -2.58328     11.73360     10.74933        -0.007933     -0.006662     -0.001161
     -1.93284      4.00753     11.32359        -0.000270     -0.033070      0.022140
     -2.27788      4.15952      6.54628         0.004748      0.022888      0.024745
      4.49591      7.93025      6.44311         0.040809     -0.027536     -0.002251
      4.84125      0.14757      7.04546         0.012031     -0.005078     -0.000565
      4.57171      8.29623     10.99442        -0.014456      0.004469     -0.009435
      4.71424      8.00691      2.44562         0.024193      0.024125     -0.022345
     -2.17173     11.98104      2.39142         0.052521      0.056404     -0.004590
     -4.50765      7.97150      6.64772         0.048522      0.005233      0.021251
      2.35506      4.24304     11.17321        -0.023683      0.015007     -0.000304
      2.48320      3.63719      2.22494         0.042541      0.026678      0.006029
      9.27548      0.08900     11.22541        -0.044420      0.012200     -0.008590
      8.95536      8.15575      2.54325         0.004885      0.004006     -0.040084
      9.09776      0.25911      6.96821        -0.008104      0.026255     -0.007703
      2.29664      4.30970      6.38070        -0.021248      0.001131      0.017470
     -4.50450      8.16629     10.71570         0.009250     -0.004421     -0.008154
      9.38130      0.29022      2.14686         0.008282     -0.002548     -0.041010
      0.21008      2.66857      2.22520         0.010262      0.003777     -0.004820
     -0.14770     10.73321     11.19618        -0.015517      0.005971     -0.012400
     -2.51204      6.69790     11.00442        -0.016524     -0.019121      0.027723
     -0.03697      5.03899      6.97842        -0.032780     -0.013677      0.001750
      2.41646      9.82251      6.72957         0.022945     -0.057067     -0.008278
      4.30238      2.83061      6.67214        -0.002558     -0.015757      0.022852
      6.80745      9.19124     11.35451         0.006004     -0.000588      0.003719
      4.43727     10.80414      2.24396        -0.015239      0.030342     -0.001592
      2.58126      1.33273     11.20175         0.029252     -0.064620      0.002666
      9.25220      5.70340      2.30392        -0.001946      0.035530     -0.042720
      6.80075      6.60481      6.75890        -0.033318      0.007251     -0.014563
      6.97406      0.91282      2.62046         0.015958     -0.032339      0.005700
     -2.07213      9.50480      6.55339         0.017724      0.011031      0.003593
      2.67817      6.77529     10.83396        -0.022181      0.000183     -0.016963
      4.73438      5.34830      2.18548        -0.008424     -0.033684      0.007270
     11.71911      1.58373     11.12520         0.013752      0.020260      0.012012
     -4.47829     10.40428      1.84878         0.000254     -0.002615     -0.021393
      9.65487      2.71175      6.50016        -0.009909     -0.001742      0.010194
     -1.19775      2.47076     13.16124        -0.002450      0.000160     -0.014266
     -1.34321     10.42063      8.87783         0.008927     -0.006963      0.002098
     -1.79595      5.17297      8.75502         0.007984      0.000488      0.003976
      3.21467      8.27576      8.90563        -0.032206     -0.003950      0.000383
      5.28671      1.18703      4.48697         0.028698      0.000887     -0.018663
      5.12496      9.28538     13.21529         0.021899      0.006681     -0.038556
     -3.28430     12.06858     13.10784        -0.027307     -0.003281      0.004701
     10.23095      4.18693      4.54727        -0.008351      0.015291      0.001749
      5.46117      6.48786      4.47546         0.002852     -0.002113      0.031422
     -2.78712      7.99715      8.89293         0.025621      0.006761     -0.016449
      1.94717      5.23487      8.78603        -0.005148      0.003294      0.012969
      3.89676      4.00807      4.52624        -0.011575      0.004275      0.006246
     10.92005      0.11928      0.19501         0.013013     -0.001110     -0.036984
      8.60280      8.82016      0.16480        -0.013364     -0.022825     -0.054658
      8.79478      1.15231      4.54870        -0.025041      0.007534      0.030732
      1.51932     10.79975      8.85779         0.000331     -0.002904      0.010060
      1.60122      2.62201      0.14504         0.004790     -0.044642     -0.033225
      8.38163      6.68673      4.44258         0.017567      0.007922     -0.026155
 -----------------------------------------------------------------------------------
    total drift:                                0.435036     -0.025163      0.053185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.39093876 eV

  energy  without entropy=    -1006.39093876  energy(sigma->0) =    -1006.39093876
 
 d Force = 0.2425256E-02[ 0.194E-02, 0.291E-02]  d Energy = 0.2196550E-02 0.229E-03
 d Force = 0.3457486E+01[ 0.346E+01, 0.345E+01]  d Ewald  = 0.5313431E+01-0.186E+01


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


    POTLOK:  cpu time      2.2686: real time      2.2740


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


 stress matrix after NEB project (eV)
     -0.27150     -0.18649     -0.04871
     -0.18647     -0.14327      0.04490
     -0.04839      0.04358      0.03676
  FORCES: max atom, RMS     0.127405    0.049955
  FORCE total and by dimension    0.521549    0.118503
  Stress total and by dimension    0.416854    0.271501


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      43101.08 KBytes
  max/ min on nodes  :       1483.53        917.54

    ORTHCH:  cpu time      0.1693: real time      0.1697
    POTLOK:  cpu time      2.3048: real time      2.3102
    EDDIAG:  cpu time      0.4878: real time      0.4890
     LOOP+:  cpu time    300.4466: real time    301.2269


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.6612: real time      2.6675
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6687: real time      2.6750

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.1149340E-01  (-0.4078452E+00)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627703 magnetization      -0.0330665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63868.39425769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26695514
  PAW double counting   =     84738.31898528   -92171.68981676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.67069783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.37944537 eV

  energy without entropy =    -1006.37944537  energy(sigma->0) =    -1006.37944537


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




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


    TRIAL :  cpu time      3.0590: real time      3.0663
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0605: real time      3.0678

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1335809E-01  (-0.1335809E-01)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627703 magnetization      -0.0330665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63868.39425769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26695514
  PAW double counting   =     84738.31898528   -92171.68981676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.68405591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39280346 eV

  energy without entropy =    -1006.39280346  energy(sigma->0) =    -1006.39280346


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




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


    TRIAL :  cpu time      3.2646: real time      3.2723
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2656: real time      3.2736

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.9088077E-03  (-0.9088056E-03)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627703 magnetization      -0.0330665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63868.39425769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26695514
  PAW double counting   =     84738.31898528   -92171.68981676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.68496472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39371227 eV

  energy without entropy =    -1006.39371227  energy(sigma->0) =    -1006.39371227


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1499: real time      3.1573
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1512: real time      3.1588

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.6304622E-04  (-0.6304711E-04)
 number of electron     770.9999988 magnetization      -1.0000000
 augmentation part      164.1627703 magnetization      -0.0330665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63868.39425769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26695514
  PAW double counting   =     84738.31898528   -92171.68981676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.68502777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39377531 eV

  energy without entropy =    -1006.39377531  energy(sigma->0) =    -1006.39377531


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      3.4729: real time      3.4811
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      3.6142: real time      3.6228

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.9273979E-05  (-0.9273846E-05)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1623091 magnetization      -0.0325067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63868.39425769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26695514
  PAW double counting   =     84738.31898528   -92171.68981676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21613.68503704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39378459 eV

  energy without entropy =    -1006.39378459  energy(sigma->0) =    -1006.39378459


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.7673: real time      1.7715
    TRIAL :  cpu time      1.7683: real time      1.7728
    CORREC:  cpu time      3.1289: real time      3.1366
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2326: real time      7.2507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2005405E-02  (-0.1849616E-03)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1641076 magnetization      -0.0323410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.63304865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24539508
  PAW double counting   =     84733.33320980   -92166.62496516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.50175673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39177918 eV

  energy without entropy =    -1006.39177918  energy(sigma->0) =    -1006.39177918


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4304: real time      0.4314
    SETDIJ:  cpu time      1.8557: real time      1.8601
    TRIAL :  cpu time      1.8656: real time      1.8703
    CORREC:  cpu time      3.2089: real time      3.2168
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.5255: real time      7.5443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819567E-03  (-0.5101864E-03)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1631719 magnetization      -0.0318882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.94168046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25835756
  PAW double counting   =     84733.67302288   -92167.12291131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.04813629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39196114 eV

  energy without entropy =    -1006.39196114  energy(sigma->0) =    -1006.39196114


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4856: real time      0.4867
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.8259: real time      1.8306
    CORREC:  cpu time      3.2436: real time      3.2530
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5758: real time      7.5960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5195235E-03  (-0.1955106E-03)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1648959 magnetization      -0.0321371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.68750712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25333257
  PAW double counting   =     84733.25668464   -92166.55125076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.45312648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39248066 eV

  energy without entropy =    -1006.39248066  energy(sigma->0) =    -1006.39248066


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.8492: real time      1.8542
    TRIAL :  cpu time      1.8804: real time      1.8863
    CORREC:  cpu time      3.2199: real time      3.2291
    CHARGE:  cpu time      0.1383: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.5434: real time      7.5653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942872E-03  (-0.4949360E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1635181 magnetization      -0.0322685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63868.00203495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26902110
  PAW double counting   =     84733.54136704   -92166.97776497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.01264965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39267495 eV

  energy without entropy =    -1006.39267495  energy(sigma->0) =    -1006.39267495


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4303: real time      0.4314
    SETDIJ:  cpu time      1.8751: real time      1.8803
    TRIAL :  cpu time      1.7970: real time      1.8025
    CORREC:  cpu time      3.2074: real time      3.2164
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4495: real time      7.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5157378E-04  (-0.1516439E-03)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1626402 magnetization      -0.0326106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.78346127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26087840
  PAW double counting   =     84733.28972284   -92166.59469188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.35456111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39272652 eV

  energy without entropy =    -1006.39272652  energy(sigma->0) =    -1006.39272652


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4282: real time      0.4293
    SETDIJ:  cpu time      1.9096: real time      1.9149
    TRIAL :  cpu time      1.7371: real time      1.7423
    CORREC:  cpu time      3.1975: real time      3.2065
    CHARGE:  cpu time      0.1706: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.4439: real time      7.4657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507654E-03  (-0.5438905E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1626245 magnetization      -0.0323663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86023032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26143799
  PAW double counting   =     84733.49677901   -92166.75884461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.32140584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39287729 eV

  energy without entropy =    -1006.39287729  energy(sigma->0) =    -1006.39287729


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5023
    SETDIJ:  cpu time      1.9092: real time      1.9145
    TRIAL :  cpu time      1.9191: real time      1.9248
    CORREC:  cpu time      3.1979: real time      3.2070
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.6668: real time      7.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4988335E-04  (-0.4182007E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1626448 magnetization      -0.0319990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.88530779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26156591
  PAW double counting   =     84733.55800300   -92166.82566729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.29090749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39292717 eV

  energy without entropy =    -1006.39292717  energy(sigma->0) =    -1006.39292717


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4365
    SETDIJ:  cpu time      1.8611: real time      1.8661
    TRIAL :  cpu time      1.7815: real time      1.7868
    CORREC:  cpu time      3.2017: real time      3.2110
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4244: real time      7.4460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3845636E-04  (-0.4186816E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1633213 magnetization      -0.0317921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.84252253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.25947619
  PAW double counting   =     84733.51557798   -92166.78014032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.33474344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39296563 eV

  energy without entropy =    -1006.39296563  energy(sigma->0) =    -1006.39296563


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4348
    SETDIJ:  cpu time      1.8547: real time      1.8598
    TRIAL :  cpu time      1.7446: real time      1.7499
    CORREC:  cpu time      3.1397: real time      3.1487
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3122: real time      7.3333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4154320E-04  (-0.2839479E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1637979 magnetization      -0.0319777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86384015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26011245
  PAW double counting   =     84733.54150772   -92166.85752772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26264595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39300717 eV

  energy without entropy =    -1006.39300717  energy(sigma->0) =    -1006.39300717


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




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


    POTLOK:  cpu time      0.4327: real time      0.4338
    SETDIJ:  cpu time      1.8656: real time      1.8707
    TRIAL :  cpu time      1.7296: real time      1.7351
    CORREC:  cpu time      3.1700: real time      3.1790
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.3515: real time      7.3729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3227996E-04  (-0.1282198E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1635944 magnetization      -0.0322070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.89229645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26114963
  PAW double counting   =     84733.56861905   -92166.92460387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.19529430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39303945 eV

  energy without entropy =    -1006.39303945  energy(sigma->0) =    -1006.39303945


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4792: real time      0.4807
    SETDIJ:  cpu time      1.8959: real time      1.9012
    TRIAL :  cpu time      1.8156: real time      1.8212
    CORREC:  cpu time      3.2373: real time      3.2465
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.5873: real time      7.6093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360965E-04  (-0.1289322E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1633755 magnetization      -0.0323286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86323610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26005446
  PAW double counting   =     84733.51797046   -92166.85830008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.23892829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39305306 eV

  energy without entropy =    -1006.39305306  energy(sigma->0) =    -1006.39305306


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4307
    SETDIJ:  cpu time      1.8708: real time      1.8758
    TRIAL :  cpu time      1.8074: real time      1.8130
    CORREC:  cpu time      3.2196: real time      3.2287
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4657: real time      7.4872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183768E-04  (-0.9311010E-05)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1632564 magnetization      -0.0321655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.87040075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26049887
  PAW double counting   =     84733.48836086   -92166.81693949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.24397088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39306490 eV

  energy without entropy =    -1006.39306490  energy(sigma->0) =    -1006.39306490


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4356
    SETDIJ:  cpu time      1.8757: real time      1.8809
    TRIAL :  cpu time      1.8094: real time      1.8149
    CORREC:  cpu time      3.1508: real time      3.1597
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4118: real time      7.4334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8963441E-05  (-0.1013479E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1629567 magnetization      -0.0318513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.88093576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26109805
  PAW double counting   =     84733.46165750   -92166.78278307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.24149707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39307386 eV

  energy without entropy =    -1006.39307386  energy(sigma->0) =    -1006.39307386


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.9645: real time      1.9700
    TRIAL :  cpu time      1.7185: real time      1.7239
    CORREC:  cpu time      3.1784: real time      3.1875
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.4437: real time      7.4654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9591866E-05  (-0.1060238E-04)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1629737 magnetization      -0.0317005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.85063523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26018511
  PAW double counting   =     84733.37229190   -92166.66484389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.29946783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39308345 eV

  energy without entropy =    -1006.39308345  energy(sigma->0) =    -1006.39308345


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4852: real time      0.4868
    SETDIJ:  cpu time      1.8480: real time      1.8531
    TRIAL :  cpu time      1.8313: real time      1.8365
    CORREC:  cpu time      3.2244: real time      3.2332
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5279: real time      7.5494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6644186E-05  (-0.7241164E-05)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1630236 magnetization      -0.0318388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.85026154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26039516
  PAW double counting   =     84733.31447086   -92166.60281336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.30426770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39309010 eV

  energy without entropy =    -1006.39309010  energy(sigma->0) =    -1006.39309010


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4338
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.8005: real time      1.8051
    CORREC:  cpu time      3.2179: real time      3.2258
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.4551: real time      7.4734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7897965E-05  (-0.7588475E-05)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1633202 magnetization      -0.0322510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.84834689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26022831
  PAW double counting   =     84733.31963537   -92166.61210733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.30189394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39309800 eV

  energy without entropy =    -1006.39309800  energy(sigma->0) =    -1006.39309800


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4375: real time      0.4385
    SETDIJ:  cpu time      1.8743: real time      1.8788
    TRIAL :  cpu time      1.7293: real time      1.7338
    CORREC:  cpu time      3.1751: real time      3.1829
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.3573: real time      7.3757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4327303E-05  (-0.4872197E-05)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1633143 magnetization      -0.0321701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86045060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26033299
  PAW double counting   =     84733.36338363   -92166.68198628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26376855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39310232 eV

  energy without entropy =    -1006.39310232  energy(sigma->0) =    -1006.39310232


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




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4316
    SETDIJ:  cpu time      1.8527: real time      1.8571
    TRIAL :  cpu time      1.7207: real time      1.7251
    CORREC:  cpu time      3.1781: real time      3.1859
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3220: real time      7.3403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4588772E-05  (-0.6204194E-06)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1633049 magnetization      -0.0321014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86044780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26030524
  PAW double counting   =     84733.36480501   -92166.68319106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26396478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39310691 eV

  energy without entropy =    -1006.39310691  energy(sigma->0) =    -1006.39310691


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




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4817: real time      0.4829
    SETDIJ:  cpu time      1.8561: real time      1.8605
    TRIAL :  cpu time      1.7949: real time      1.7994
    CORREC:  cpu time      3.2776: real time      3.2857
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.5576: real time      7.5764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3382884E-06  (-0.2119414E-06)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1632978 magnetization      -0.0320621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86017225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26025753
  PAW double counting   =     84733.36607425   -92166.68396445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26468881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39310725 eV

  energy without entropy =    -1006.39310725  energy(sigma->0) =    -1006.39310725


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




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4857
    SETDIJ:  cpu time      1.8818: real time      1.8862
    TRIAL :  cpu time      1.7947: real time      1.7992
    CORREC:  cpu time      3.2002: real time      3.2080
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.5027: real time      7.5211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5408947E-07  (-0.1039814E-06)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1632936 magnetization      -0.0320471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86008318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26022324
  PAW double counting   =     84733.36720105   -92166.68471620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26511859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39310720 eV

  energy without entropy =    -1006.39310720  energy(sigma->0) =    -1006.39310720


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




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8492: real time      1.8536
    TRIAL :  cpu time      1.7626: real time      1.7671
    CORREC:  cpu time      3.1936: real time      3.2015
    EDDIAG:  cpu time      0.4930: real time      0.4942
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.8682: real time      7.8878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4387402E-07  (-0.8813026E-07)
 number of electron     770.9999979 magnetization      -1.0000000
 augmentation part      164.1632899 magnetization      -0.0320353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1030.87763149
  Ewald energy   TEWEN  =     -5909.36508661
  -Hartree energ DENC   =    -63867.86020561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26020562
  PAW double counting   =     84733.36819360   -92166.68550319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.26518405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39310715 eV

  energy without entropy =    -1006.39310715  energy(sigma->0) =    -1006.39310715


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


  average scaling for gradient   0.3510


 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 -86.5566       2 -52.8000       3 -52.0578       4 -52.4859       5 -53.3518
       6 -52.1393       7 -52.2723       8 -53.2036       9 -53.4659      10-104.5731
      11-105.3340      12-105.1012      13-105.1234      14-104.6946      15-105.0828
      16-104.4608      17-105.2098      18-105.5389      19-105.7991      20-104.5941
      21-106.0578      22-105.0432      23-104.4880      24 -85.6381      25 -85.5390
      26 -85.1147      27 -85.1183      28 -85.3613      29 -85.3948      30 -85.6410
      31 -84.2769      32 -85.0813      33 -84.9219      34 -84.3795      35 -84.8636
      36 -85.4095      37 -85.0824      38-124.8534      39-125.7583      40-124.0493
      41-125.2887      42-124.2438      43-124.2638      44-125.1885      45-125.5486
      46-125.4057      47-125.0273      48-125.5521      49-125.2313      50-125.1795
      51-125.5753      52-125.3364      53-124.5888      54-124.8412      55-125.8466
      56-122.6087      57-125.7724      58-124.6305      59-126.7638      60-123.5932
      61-123.6229      62-126.5619      63-123.8391      64-125.1724      65-122.3483
      66-123.7909      67-124.5724      68-122.4720      69-126.6452      70-125.8234
      71-125.8015      72-125.2236      73-125.7897      74-124.5417      75-123.8692
      76-125.0176      77-126.2385      78-125.0497      79-125.0537      80-125.5092
      81-125.0371      82-125.0570      83-125.3288      84-123.4891      85-125.9910
      86-123.5496      87-125.8034      88-123.8163      89-124.5021      90-125.5699
      91-126.2479      92-124.5825      93-124.7996      94-125.4963      95-125.3313
      96-125.1469      97-125.4493      98-125.3313      99-125.4908     100-124.5610
     101-124.9687     102-124.9959     103-125.1558     104-124.9797     105-125.6314
     106-125.3999     107-125.0644     108-124.7541     109-125.2587
 
 
 
 E-fermi :   1.2291     XC(G=0):  -6.8508     alpha+bet : -6.3333

 Fermi energy:         1.2290830035

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4167      1.00000
      2    -139.2998      1.00000
      3    -139.1475      1.00000
      4    -138.7352      1.00000
      5    -138.4275      1.00000
      6    -138.2090      1.00000
      7    -138.0723      1.00000
      8    -137.9928      1.00000
      9    -113.8592      1.00000
     10    -106.8830      1.00000
     11    -106.6247      1.00000
     12    -106.3634      1.00000
     13    -106.1577      1.00000
     14    -106.0327      1.00000
     15    -105.9476      1.00000
     16    -105.9253      1.00000
     17    -105.9075      1.00000
     18    -105.8664      1.00000
     19    -105.5170      1.00000
     20    -105.4159      1.00000
     21    -105.3963      1.00000
     22    -105.3128      1.00000
     23    -105.2844      1.00000
     24     -93.6549      1.00000
     25     -93.6384      1.00000
     26     -93.6118      1.00000
     27     -93.5471      1.00000
     28     -93.5303      1.00000
     29     -93.4734      1.00000
     30     -93.4022      1.00000
     31     -93.3686      1.00000
     32     -93.3229      1.00000
     33     -92.9863      1.00000
     34     -92.9608      1.00000
     35     -92.9028      1.00000
     36     -92.6869      1.00000
     37     -92.6466      1.00000
     38     -92.5948      1.00000
     39     -92.4821      1.00000
     40     -92.4149      1.00000
     41     -92.3706      1.00000
     42     -92.3410      1.00000
     43     -92.2945      1.00000
     44     -92.2640      1.00000
     45     -92.2254      1.00000
     46     -92.2071      1.00000
     47     -92.1529      1.00000
     48     -69.7932      1.00000
     49     -69.7809      1.00000
     50     -69.6896      1.00000
     51     -66.6263      1.00000
     52     -66.6123      1.00000
     53     -66.5966      1.00000
     54     -66.3702      1.00000
     55     -66.3486      1.00000
     56     -66.3402      1.00000
     57     -66.1234      1.00000
     58     -66.0977      1.00000
     59     -66.0550      1.00000
     60     -65.9171      1.00000
     61     -65.8828      1.00000
     62     -65.8597      1.00000
     63     -65.7911      1.00000
     64     -65.7706      1.00000
     65     -65.7245      1.00000
     66     -65.7103      1.00000
     67     -65.6953      1.00000
     68     -65.6786      1.00000
     69     -65.6750      1.00000
     70     -65.6531      1.00000
     71     -65.6434      1.00000
     72     -65.6399      1.00000
     73     -65.6225      1.00000
     74     -65.6219      1.00000
     75     -65.6021      1.00000
     76     -65.5772      1.00000
     77     -65.5608      1.00000
     78     -65.2870      1.00000
     79     -65.2591      1.00000
     80     -65.1972      1.00000
     81     -65.1884      1.00000
     82     -65.1561      1.00000
     83     -65.1508      1.00000
     84     -65.1435      1.00000
     85     -65.0965      1.00000
     86     -65.0845      1.00000
     87     -65.0720      1.00000
     88     -65.0699      1.00000
     89     -65.0542      1.00000
     90     -65.0158      1.00000
     91     -64.9688      1.00000
     92     -64.9487      1.00000
     93     -25.4583      1.00000
     94     -25.3622      1.00000
     95     -25.2181      1.00000
     96     -24.5646      1.00000
     97     -24.5349      1.00000
     98     -24.5216      1.00000
     99     -24.4654      1.00000
    100     -24.3684      1.00000
    101     -24.2887      1.00000
    102     -24.2503      1.00000
    103     -24.1756      1.00000
    104     -24.0698      1.00000
    105     -23.7384      1.00000
    106     -23.6065      1.00000
    107     -23.2395      1.00000
    108     -22.8876      1.00000
    109     -22.8622      1.00000
    110     -22.7751      1.00000
    111     -22.7314      1.00000
    112     -22.6498      1.00000
    113     -22.6150      1.00000
    114     -22.4689      1.00000
    115     -22.4254      1.00000
    116     -22.3921      1.00000
    117     -22.3668      1.00000
    118     -22.3015      1.00000
    119     -22.2557      1.00000
    120     -22.2370      1.00000
    121     -22.1570      1.00000
    122     -22.1455      1.00000
    123     -22.1332      1.00000
    124     -22.1059      1.00000
    125     -22.0771      1.00000
    126     -22.0346      1.00000
    127     -21.9683      1.00000
    128     -21.9322      1.00000
    129     -21.9274      1.00000
    130     -21.9038      1.00000
    131     -21.8820      1.00000
    132     -21.8562      1.00000
    133     -21.8395      1.00000
    134     -21.7861      1.00000
    135     -21.7553      1.00000
    136     -21.7494      1.00000
    137     -21.6870      1.00000
    138     -21.6684      1.00000
    139     -21.6423      1.00000
    140     -21.6222      1.00000
    141     -21.5464      1.00000
    142     -21.5108      1.00000
    143     -21.4272      1.00000
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    520       9.9152      0.00000
 Fermi energy:         1.2290830035

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4165      1.00000
      2    -139.2995      1.00000
      3    -139.1475      1.00000
      4    -138.7352      1.00000
      5    -138.4275      1.00000
      6    -138.2088      1.00000
      7    -138.0724      1.00000
      8    -137.9927      1.00000
      9    -113.9074      1.00000
     10    -106.8830      1.00000
     11    -106.6247      1.00000
     12    -106.3635      1.00000
     13    -106.1577      1.00000
     14    -106.0329      1.00000
     15    -105.9476      1.00000
     16    -105.9253      1.00000
     17    -105.9074      1.00000
     18    -105.8664      1.00000
     19    -105.5170      1.00000
     20    -105.4159      1.00000
     21    -105.3962      1.00000
     22    -105.3128      1.00000
     23    -105.2844      1.00000
     24     -93.6547      1.00000
     25     -93.6379      1.00000
     26     -93.6115      1.00000
     27     -93.5470      1.00000
     28     -93.5301      1.00000
     29     -93.4734      1.00000
     30     -93.4023      1.00000
     31     -93.3687      1.00000
     32     -93.3230      1.00000
     33     -92.9863      1.00000
     34     -92.9608      1.00000
     35     -92.9028      1.00000
     36     -92.6869      1.00000
     37     -92.6467      1.00000
     38     -92.5948      1.00000
     39     -92.4818      1.00000
     40     -92.4145      1.00000
     41     -92.3702      1.00000
     42     -92.3410      1.00000
     43     -92.2945      1.00000
     44     -92.2640      1.00000
     45     -92.2254      1.00000
     46     -92.2070      1.00000
     47     -92.1530      1.00000
     48     -69.8782      1.00000
     49     -69.8297      1.00000
     50     -69.7413      1.00000
     51     -66.6263      1.00000
     52     -66.6123      1.00000
     53     -66.5966      1.00000
     54     -66.3702      1.00000
     55     -66.3487      1.00000
     56     -66.3402      1.00000
     57     -66.1234      1.00000
     58     -66.0977      1.00000
     59     -66.0551      1.00000
     60     -65.9171      1.00000
     61     -65.8828      1.00000
     62     -65.8597      1.00000
     63     -65.7912      1.00000
     64     -65.7714      1.00000
     65     -65.7246      1.00000
     66     -65.7103      1.00000
     67     -65.6953      1.00000
     68     -65.6786      1.00000
     69     -65.6748      1.00000
     70     -65.6530      1.00000
     71     -65.6434      1.00000
     72     -65.6399      1.00000
     73     -65.6225      1.00000
     74     -65.6219      1.00000
     75     -65.6021      1.00000
     76     -65.5768      1.00000
     77     -65.5608      1.00000
     78     -65.2870      1.00000
     79     -65.2591      1.00000
     80     -65.1972      1.00000
     81     -65.1884      1.00000
     82     -65.1561      1.00000
     83     -65.1508      1.00000
     84     -65.1435      1.00000
     85     -65.0965      1.00000
     86     -65.0845      1.00000
     87     -65.0720      1.00000
     88     -65.0699      1.00000
     89     -65.0541      1.00000
     90     -65.0158      1.00000
     91     -64.9687      1.00000
     92     -64.9487      1.00000
     93     -25.4595      1.00000
     94     -25.3649      1.00000
     95     -25.2181      1.00000
     96     -24.5678      1.00000
     97     -24.5364      1.00000
     98     -24.5225      1.00000
     99     -24.4719      1.00000
    100     -24.3702      1.00000
    101     -24.2889      1.00000
    102     -24.2531      1.00000
    103     -24.1803      1.00000
    104     -24.0701      1.00000
    105     -23.7386      1.00000
    106     -23.6065      1.00000
    107     -23.2412      1.00000
    108     -22.8922      1.00000
    109     -22.8677      1.00000
    110     -22.7769      1.00000
    111     -22.7394      1.00000
    112     -22.6507      1.00000
    113     -22.6183      1.00000
    114     -22.4767      1.00000
    115     -22.4271      1.00000
    116     -22.3947      1.00000
    117     -22.3684      1.00000
    118     -22.3025      1.00000
    119     -22.2607      1.00000
    120     -22.2405      1.00000
    121     -22.1636      1.00000
    122     -22.1492      1.00000
    123     -22.1383      1.00000
    124     -22.1063      1.00000
    125     -22.0783      1.00000
    126     -22.0349      1.00000
    127     -21.9688      1.00000
    128     -21.9411      1.00000
    129     -21.9322      1.00000
    130     -21.9109      1.00000
    131     -21.8855      1.00000
    132     -21.8598      1.00000
    133     -21.8527      1.00000
    134     -21.7867      1.00000
    135     -21.7574      1.00000
    136     -21.7525      1.00000
    137     -21.6884      1.00000
    138     -21.6854      1.00000
    139     -21.6424      1.00000
    140     -21.6228      1.00000
    141     -21.5468      1.00000
    142     -21.5109      1.00000
    143     -21.4438      1.00000
    144     -21.3273      1.00000
    145     -21.3169      1.00000
    146     -21.2802      1.00000
    147     -21.2406      1.00000
    148     -21.1815      1.00000
    149     -21.1308      1.00000
    150     -21.0728      1.00000
    151     -20.7110      1.00000
    152     -20.6784      1.00000
    153     -20.5434      1.00000
    154     -20.4859      1.00000
    155     -20.4243      1.00000
    156     -20.2119      1.00000
    157     -20.1603      1.00000
    158     -20.1119      1.00000
    159     -20.0861      1.00000
    160     -19.8687      1.00000
    161     -19.7932      1.00000
    162     -18.6843      1.00000
    163     -18.5569      1.00000
    164     -18.4080      1.00000
    165     -13.8547      1.00000
    166     -13.4928      1.00000
    167     -13.3889      1.00000
    168     -12.7357      1.00000
    169     -12.5286      1.00000
    170     -12.3721      1.00000
    171     -12.2368      1.00000
    172     -11.7024      1.00000
    173     -11.5982      1.00000
    174     -11.5536      1.00000
    175     -11.4960      1.00000
    176     -11.2796      1.00000
    177     -11.1293      1.00000
    178     -10.9072      1.00000
    179     -10.7583      1.00000
    180     -10.5764      1.00000
    181     -10.4602      1.00000
    182     -10.4093      1.00000
    183     -10.1559      1.00000
    184     -10.1288      1.00000
    185     -10.0515      1.00000
    186     -10.0051      1.00000
    187      -9.9248      1.00000
    188      -9.8497      1.00000
    189      -9.7962      1.00000
    190      -9.7230      1.00000
    191      -9.6568      1.00000
    192      -9.6057      1.00000
    193      -9.5746      1.00000
    194      -9.4664      1.00000
    195      -9.4071      1.00000
    196      -9.3801      1.00000
    197      -9.3108      1.00000
    198      -9.1956      1.00000
    199      -9.1516      1.00000
    200      -9.1267      1.00000
    201      -9.0612      1.00000
    202      -9.0128      1.00000
    203      -8.9902      1.00000
    204      -8.9315      1.00000
    205      -8.8687      1.00000
    206      -8.7752      1.00000
    207      -8.7316      1.00000
    208      -8.6835      1.00000
    209      -8.6337      1.00000
    210      -8.5964      1.00000
    211      -8.5459      1.00000
    212      -8.5364      1.00000
    213      -8.4726      1.00000
    214      -8.4236      1.00000
    215      -8.3784      1.00000
    216      -8.3355      1.00000
    217      -8.2082      1.00000
    218      -8.1646      1.00000
    219      -7.9296      1.00000
    220      -7.8800      1.00000
    221      -7.7108      1.00000
    222      -7.6745      1.00000
    223      -7.6524      1.00000
    224      -7.4994      1.00000
    225      -7.3718      1.00000
    226      -7.3298      1.00000
    227      -7.2308      1.00000
    228      -7.1763      1.00000
    229      -6.9868      1.00000
    230      -6.8997      1.00000
    231      -6.8552      1.00000
    232      -6.8426      1.00000
    233      -6.8098      1.00000
    234      -6.7925      1.00000
    235      -6.7049      1.00000
    236      -6.6832      1.00000
    237      -6.6170      1.00000
    238      -6.5524      1.00000
    239      -6.5395      1.00000
    240      -6.5184      1.00000
    241      -6.4997      1.00000
    242      -6.4303      1.00000
    243      -6.4135      1.00000
    244      -6.3719      1.00000
    245      -6.3523      1.00000
    246      -6.3288      1.00000
    247      -6.3120      1.00000
    248      -6.2852      1.00000
    249      -6.2715      1.00000
    250      -6.2572      1.00000
    251      -6.2390      1.00000
    252      -6.2153      1.00000
    253      -6.1771      1.00000
    254      -6.1672      1.00000
    255      -6.1183      1.00000
    256      -6.0976      1.00000
    257      -6.0760      1.00000
    258      -6.0229      1.00000
    259      -6.0025      1.00000
    260      -5.9644      1.00000
    261      -5.9298      1.00000
    262      -5.8866      1.00000
    263      -5.8373      1.00000
    264      -5.7662      1.00000
    265      -5.7312      1.00000
    266      -5.6956      1.00000
    267      -5.6459      1.00000
    268      -5.6431      1.00000
    269      -5.6059      1.00000
    270      -5.5588      1.00000
    271      -5.5307      1.00000
    272      -5.4634      1.00000
    273      -5.4194      1.00000
    274      -5.3970      1.00000
    275      -5.3710      1.00000
    276      -5.2668      1.00000
    277      -5.2336      1.00000
    278      -5.2159      1.00000
    279      -5.1971      1.00000
    280      -5.1960      1.00000
    281      -5.1554      1.00000
    282      -5.1347      1.00000
    283      -5.1231      1.00000
    284      -5.1025      1.00000
    285      -5.0461      1.00000
    286      -5.0163      1.00000
    287      -4.9913      1.00000
    288      -4.9824      1.00000
    289      -4.9358      1.00000
    290      -4.9173      1.00000
    291      -4.8882      1.00000
    292      -4.8684      1.00000
    293      -4.8540      1.00000
    294      -4.7957      1.00000
    295      -4.7828      1.00000
    296      -4.7647      1.00000
    297      -4.7263      1.00000
    298      -4.7155      1.00000
    299      -4.6569      1.00000
    300      -4.6436      1.00000
    301      -4.6121      1.00000
    302      -4.5884      1.00000
    303      -4.5624      1.00000
    304      -4.5450      1.00000
    305      -4.4953      1.00000
    306      -4.4900      1.00000
    307      -4.4643      1.00000
    308      -4.4533      1.00000
    309      -4.4239      1.00000
    310      -4.3862      1.00000
    311      -4.3734      1.00000
    312      -4.3620      1.00000
    313      -4.3464      1.00000
    314      -4.3249      1.00000
    315      -4.2901      1.00000
    316      -4.2786      1.00000
    317      -4.2142      1.00000
    318      -4.1936      1.00000
    319      -4.1353      1.00000
    320      -4.1078      1.00000
    321      -4.1024      1.00000
    322      -4.0721      1.00000
    323      -4.0533      1.00000
    324      -4.0359      1.00000
    325      -4.0106      1.00000
    326      -4.0035      1.00000
    327      -3.9862      1.00000
    328      -3.9518      1.00000
    329      -3.9112      1.00000
    330      -3.8991      1.00000
    331      -3.8954      1.00000
    332      -3.8793      1.00000
    333      -3.8628      1.00000
    334      -3.8496      1.00000
    335      -3.8168      1.00000
    336      -3.7916      1.00000
    337      -3.7857      1.00000
    338      -3.7502      1.00000
    339      -3.7286      1.00000
    340      -3.7184      1.00000
    341      -3.6728      1.00000
    342      -3.6583      1.00000
    343      -3.6341      1.00000
    344      -3.6046      1.00000
    345      -3.5909      1.00000
    346      -3.5206      1.00000
    347      -3.5080      1.00000
    348      -3.4694      1.00000
    349      -3.4488      1.00000
    350      -3.4074      1.00000
    351      -3.3943      1.00000
    352      -3.3716      1.00000
    353      -3.3397      1.00000
    354      -3.3083      1.00000
    355      -3.2969      1.00000
    356      -3.2252      1.00000
    357      -3.1932      1.00000
    358      -3.1747      1.00000
    359      -3.1342      1.00000
    360      -3.1115      1.00000
    361      -3.0682      1.00000
    362      -3.0428      1.00000
    363      -3.0046      1.00000
    364      -2.9579      1.00000
    365      -2.9505      1.00000
    366      -2.9407      1.00000
    367      -2.8960      1.00000
    368      -2.8356      1.00000
    369      -2.8194      1.00000
    370      -2.7615      1.00000
    371      -2.7174      1.00000
    372      -2.6549      1.00000
    373      -2.5429      1.00000
    374      -2.4423      1.00000
    375      -2.3666      1.00000
    376      -2.2581      1.00000
    377      -2.1585      1.00000
    378      -2.1000      1.00000
    379      -2.0312      1.00000
    380      -1.8967      1.00000
    381      -0.5876      1.00000
    382      -0.5260      1.00000
    383      -0.4687      1.00000
    384      -0.3804      1.00000
    385      -0.3353      1.00000
    386       0.9799      1.00000
    387       3.7114      0.00000
    388       4.3111      0.00000
    389       4.5058      0.00000
    390       4.6405      0.00000
    391       4.9004      0.00000
    392       5.0272      0.00000
    393       5.0508      0.00000
    394       5.1112      0.00000
    395       5.3776      0.00000
    396       5.4620      0.00000
    397       5.5147      0.00000
    398       5.7479      0.00000
    399       5.8184      0.00000
    400       5.8800      0.00000
    401       5.9442      0.00000
    402       5.9933      0.00000
    403       6.0104      0.00000
    404       6.0179      0.00000
    405       6.0438      0.00000
    406       6.0994      0.00000
    407       6.2034      0.00000
    408       6.2287      0.00000
    409       6.3336      0.00000
    410       6.4041      0.00000
    411       6.5131      0.00000
    412       6.6138      0.00000
    413       6.6606      0.00000
    414       6.7158      0.00000
    415       6.7544      0.00000
    416       6.8017      0.00000
    417       6.8331      0.00000
    418       6.8393      0.00000
    419       6.8930      0.00000
    420       6.9008      0.00000
    421       6.9464      0.00000
    422       6.9861      0.00000
    423       7.0124      0.00000
    424       7.0369      0.00000
    425       7.0803      0.00000
    426       7.1156      0.00000
    427       7.1192      0.00000
    428       7.1607      0.00000
    429       7.1923      0.00000
    430       7.1990      0.00000
    431       7.2516      0.00000
    432       7.2757      0.00000
    433       7.2888      0.00000
    434       7.3499      0.00000
    435       7.3536      0.00000
    436       7.3740      0.00000
    437       7.3885      0.00000
    438       7.4245      0.00000
    439       7.4418      0.00000
    440       7.4799      0.00000
    441       7.5088      0.00000
    442       7.5532      0.00000
    443       7.5636      0.00000
    444       7.6225      0.00000
    445       7.6339      0.00000
    446       7.6640      0.00000
    447       7.6909      0.00000
    448       7.7246      0.00000
    449       7.7418      0.00000
    450       7.7624      0.00000
    451       7.7908      0.00000
    452       7.8336      0.00000
    453       7.8431      0.00000
    454       7.8940      0.00000
    455       7.9099      0.00000
    456       7.9393      0.00000
    457       7.9505      0.00000
    458       7.9715      0.00000
    459       8.0136      0.00000
    460       8.0183      0.00000
    461       8.0690      0.00000
    462       8.0972      0.00000
    463       8.1139      0.00000
    464       8.1432      0.00000
    465       8.1747      0.00000
    466       8.2054      0.00000
    467       8.2138      0.00000
    468       8.2292      0.00000
    469       8.2676      0.00000
    470       8.3265      0.00000
    471       8.3323      0.00000
    472       8.3779      0.00000
    473       8.3944      0.00000
    474       8.4024      0.00000
    475       8.4606      0.00000
    476       8.4721      0.00000
    477       8.5126      0.00000
    478       8.5196      0.00000
    479       8.5602      0.00000
    480       8.5669      0.00000
    481       8.6440      0.00000
    482       8.6933      0.00000
    483       8.7194      0.00000
    484       8.7439      0.00000
    485       8.7588      0.00000
    486       8.7947      0.00000
    487       8.7994      0.00000
    488       8.8385      0.00000
    489       8.9171      0.00000
    490       8.9377      0.00000
    491       8.9715      0.00000
    492       8.9936      0.00000
    493       9.0365      0.00000
    494       9.0635      0.00000
    495       9.1081      0.00000
    496       9.1405      0.00000
    497       9.1619      0.00000
    498       9.1785      0.00000
    499       9.1990      0.00000
    500       9.2260      0.00000
    501       9.2778      0.00000
    502       9.2985      0.00000
    503       9.3429      0.00000
    504       9.3572      0.00000
    505       9.3847      0.00000
    506       9.4166      0.00000
    507       9.4498      0.00000
    508       9.4672      0.00000
    509       9.4847      0.00000
    510       9.5381      0.00000
    511       9.5870      0.00000
    512       9.6161      0.00000
    513       9.6404      0.00000
    514       9.6815      0.00000
    515       9.7196      0.00000
    516       9.7995      0.00000
    517       9.8162      0.00000
    518       9.8343      0.00000
    519       9.8660      0.00000
    520       9.9097      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
-79.914  16.021 -16.307  -0.013   0.020   0.014  -0.012   0.016
 16.021   3.750  -6.497   0.002  -0.005  -0.003   0.003  -0.004
-16.307  -6.497  15.859  -0.019  -0.022   0.030  -0.010  -0.012
 -0.013   0.002  -0.019 -73.191   0.009  -0.006 -63.821   0.012
  0.020  -0.005  -0.022   0.009 -73.123   0.006   0.012 -63.761
  0.014  -0.003   0.030  -0.006   0.006 -73.171  -0.012  -0.002
 -0.012   0.003  -0.010 -63.821   0.012  -0.012 -55.700   0.014
  0.016  -0.004  -0.012   0.012 -63.761  -0.002   0.014 -55.647
  0.013  -0.003   0.017  -0.012  -0.002 -63.796  -0.015  -0.006
 -0.016  -0.001   0.028   8.610  -0.038   0.055   5.050  -0.043
  0.010   0.001   0.030  -0.038   8.616   0.064  -0.043   5.051
  0.021   0.003  -0.044   0.055   0.064   8.548   0.062   0.071
 -0.011  -0.030   0.035  -0.003   0.008  -0.018  -0.005   0.007
  0.012   0.021  -0.027   0.031  -0.005   0.008   0.029  -0.003
  0.035  -0.009   0.007   0.001   0.043   0.000   0.000   0.040
  0.001  -0.034   0.038   0.008  -0.001   0.020   0.007  -0.003
  0.013   0.017  -0.022  -0.011  -0.005   0.002  -0.012  -0.005
 -0.039   0.015   0.071  -0.002  -0.005   0.008  -0.003  -0.003
  0.023  -0.010  -0.046  -0.023   0.007  -0.005  -0.019   0.007
 -0.041   0.007   0.024  -0.001  -0.028   0.001  -0.002  -0.023
 -0.052   0.017   0.076  -0.005  -0.005  -0.017  -0.003  -0.005
  0.018  -0.008  -0.039  -0.001   0.003  -0.004  -0.001   0.002
  0.083   0.040  -0.017   0.028   0.004  -0.016   0.027   0.004
 -0.056  -0.028   0.012  -0.008  -0.021   0.004  -0.009  -0.020
  0.040   0.006   0.000   0.009  -0.009  -0.014   0.008  -0.012
  0.098   0.043  -0.018   0.004   0.030  -0.012   0.004   0.030
 -0.047  -0.024   0.011   0.020  -0.002   0.026   0.022  -0.001
 -0.007  -0.002   0.012   0.016   0.007  -0.027   0.012   0.005
  0.003   0.002   0.000  -0.021  -0.023   0.023  -0.015  -0.017
  0.000  -0.000  -0.003   0.005   0.015   0.002   0.005   0.011
  0.004   0.001  -0.006  -0.012  -0.005   0.018  -0.009  -0.002
 -0.001   0.000   0.005   0.002  -0.019   0.000   0.002  -0.013
 -0.002  -0.001   0.002  -0.005   0.013  -0.020  -0.004   0.010
  0.001   0.000  -0.002   0.016   0.000   0.012   0.012   0.000
  0.015   0.006   0.007  -0.032  -0.020   0.048  -0.034  -0.019
 -0.007   0.002  -0.005   0.033   0.044  -0.050   0.038   0.048
  0.000  -0.001  -0.001  -0.023  -0.024   0.002  -0.020  -0.028
 -0.007  -0.002  -0.006   0.023  -0.002  -0.031   0.025   0.001
  0.002   0.002   0.002   0.002   0.021  -0.017   0.000   0.029
  0.005   0.000   0.004   0.001  -0.025   0.029   0.005  -0.028
 -0.003  -0.001  -0.001  -0.018  -0.002  -0.017  -0.025  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.953  16.044 -16.295  -0.004   0.030   0.000  -0.004   0.028
 16.044   3.726  -6.572  -0.003  -0.010   0.005  -0.003  -0.011
-16.295  -6.572  15.435   0.001   0.012  -0.005   0.001   0.001
 -0.004  -0.003   0.001 -73.253   0.034  -0.030 -63.867   0.030
  0.030  -0.010   0.012   0.034 -73.160  -0.009   0.030 -63.787
  0.000   0.005  -0.005  -0.030  -0.009 -73.186  -0.026  -0.008
 -0.004  -0.003   0.001 -63.867   0.030  -0.026 -55.738   0.025
  0.028  -0.011   0.001   0.030 -63.787  -0.008   0.025 -55.669
 -0.000   0.006  -0.001  -0.026  -0.008 -63.808  -0.023  -0.008
  0.009   0.008  -0.013   8.594   0.016  -0.010   5.024   0.011
  0.047   0.012  -0.053   0.016   8.626   0.002   0.011   5.050
 -0.022  -0.012   0.029  -0.010   0.002   8.619  -0.004   0.007
 -0.035   0.003  -0.027  -0.006   0.000  -0.004  -0.004   0.002
  0.039  -0.006   0.023   0.034   0.001   0.000   0.029  -0.000
  0.037  -0.004  -0.004   0.001   0.040   0.002   0.001   0.035
 -0.013  -0.002  -0.023   0.000  -0.007   0.034   0.002  -0.005
  0.038  -0.004   0.018  -0.004  -0.000  -0.005  -0.005  -0.001
  0.014  -0.008   0.049   0.010   0.008  -0.014   0.010   0.005
 -0.025   0.008  -0.032  -0.033  -0.005   0.008  -0.031  -0.005
 -0.036   0.002   0.016   0.001  -0.028  -0.006   0.001  -0.029
 -0.008  -0.006   0.051   0.008   0.011  -0.042   0.005   0.011
 -0.023   0.006  -0.031  -0.007  -0.005   0.012  -0.004  -0.003
  0.001   0.021  -0.013  -0.015  -0.012   0.030  -0.015  -0.013
  0.014  -0.014   0.011   0.032   0.010  -0.012   0.030   0.010
  0.028   0.003   0.004  -0.003   0.022   0.011  -0.004   0.018
  0.021   0.022  -0.013  -0.012  -0.017   0.047  -0.013  -0.017
  0.012  -0.013   0.011   0.014   0.008  -0.021   0.014   0.008
 -0.010  -0.002   0.025   0.003  -0.001  -0.004   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.003   0.001  -0.001  -0.001
 -0.000   0.000   0.002   0.003   0.004   0.002   0.004   0.003
  0.006   0.001  -0.017  -0.002   0.006   0.002  -0.001   0.006
 -0.000  -0.000   0.000   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.000   0.012  -0.004   0.004  -0.004  -0.003   0.002
  0.001   0.000  -0.002   0.006  -0.001   0.006   0.004  -0.000
  0.015   0.015  -0.001  -0.009   0.011   0.007  -0.009   0.009
 -0.007  -0.009  -0.001  -0.001   0.002   0.003   0.001   0.004
 -0.000   0.000   0.000  -0.018  -0.018  -0.010  -0.015  -0.017
 -0.007  -0.009  -0.002   0.005  -0.031   0.002   0.005  -0.026
  0.002   0.001  -0.002  -0.010   0.010  -0.007  -0.009   0.011
  0.005   0.006   0.001   0.023  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.022   0.002  -0.022  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.000   0.000   0.001   0.001  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000   0.001
  0.004   1.197  -0.001  -0.006  -0.189   0.052   0.006   0.203  -0.055  -0.001  -0.006   0.003   0.155  -0.106   0.014   0.165
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.006   0.001   2.261   0.176  -0.256  -0.297  -0.188   0.273   0.009   0.005  -0.007  -0.002  -0.030   0.009   0.047
  0.000  -0.189   0.002   0.176   2.295  -0.289  -0.188  -0.330   0.308   0.005   0.011  -0.008   0.040  -0.012   0.031   0.013
  0.001   0.052  -0.002  -0.256  -0.289   2.583   0.273   0.308  -0.641  -0.007  -0.008   0.018  -0.121   0.042  -0.034  -0.099
  0.001   0.006  -0.001  -0.297  -0.188   0.273   0.341   0.201  -0.292  -0.009  -0.005   0.008   0.002   0.032  -0.010  -0.051
 -0.001   0.203  -0.002  -0.188  -0.330   0.308   0.201   0.372  -0.329  -0.005  -0.010   0.009  -0.044   0.013  -0.035  -0.014
 -0.001  -0.055   0.002   0.273   0.308  -0.641  -0.292  -0.329   0.708   0.008   0.009  -0.018   0.131  -0.046   0.037   0.108
  0.000  -0.001   0.000   0.009   0.005  -0.007  -0.009  -0.005   0.008   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.002
  0.001  -0.006   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.002  -0.000   0.002  -0.000
 -0.000   0.003  -0.000  -0.007  -0.008   0.018   0.008   0.009  -0.018  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.155  -0.000  -0.002   0.040  -0.121   0.002  -0.044   0.131  -0.001   0.002  -0.004   1.974   0.019  -0.000  -0.025
 -0.000  -0.106   0.000  -0.030  -0.012   0.042   0.032   0.013  -0.046  -0.000  -0.000   0.002   0.019   1.989   0.001   0.022
  0.000   0.014   0.000   0.009   0.031  -0.034  -0.010  -0.035   0.037   0.000   0.002  -0.001  -0.000   0.001   1.997  -0.006
  0.001   0.165  -0.000   0.047   0.013  -0.099  -0.051  -0.014   0.108   0.002  -0.000  -0.003  -0.025   0.022  -0.006   1.972
 -0.000  -0.096   0.000  -0.104  -0.022   0.035   0.113   0.024  -0.038  -0.004  -0.001   0.001   0.015  -0.016  -0.001   0.021
  0.000  -0.013  -0.000  -0.021  -0.017   0.034   0.024   0.018  -0.037  -0.001  -0.000   0.001  -0.005  -0.000  -0.002  -0.001
 -0.000   0.005   0.000   0.014   0.014  -0.016  -0.016  -0.016   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.010  -0.000  -0.009  -0.004   0.014   0.009   0.004  -0.015  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.014  -0.000  -0.016  -0.021   0.034   0.017   0.023  -0.037  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.006   0.000   0.007   0.010  -0.019  -0.007  -0.011   0.020   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.002  -0.000  -0.003  -0.002   0.005   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.011  -0.009   0.019   0.010   0.009  -0.016  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.001
 -0.001   0.002   0.000   0.013   0.014  -0.018  -0.010  -0.011   0.016   0.000   0.000  -0.000  -0.002   0.004  -0.000  -0.001
  0.000   0.001   0.000   0.003  -0.003  -0.002  -0.003   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.001   0.000   0.009   0.010  -0.015  -0.008  -0.010   0.013   0.000   0.000  -0.000   0.001   0.003  -0.005  -0.003
  0.000  -0.000  -0.000  -0.002   0.006   0.005   0.001  -0.003  -0.004  -0.000   0.000   0.000  -0.001  -0.001   0.003  -0.003
  0.001  -0.001  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.001   0.004   0.000   0.003
 -0.000  -0.003   0.000  -0.005   0.000  -0.003   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -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  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.747   0.001   0.177   0.343  -0.323  -0.194  -0.373   0.352   0.005   0.011  -0.010   0.133  -0.104   0.024   0.139
  0.000   0.001  -0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.001
  0.000   0.177  -0.000  -0.052  -0.069   0.073   0.057   0.078  -0.083  -0.002  -0.002   0.002  -0.058   0.064  -0.018  -0.024
  0.000   0.343  -0.001  -0.069  -0.145   0.128   0.078   0.159  -0.143  -0.002  -0.004   0.004  -0.035   0.048   0.041  -0.071
 -0.001  -0.323   0.001   0.073   0.128  -0.150  -0.083  -0.143   0.168   0.002   0.004  -0.004   0.071  -0.031   0.036   0.093
 -0.000  -0.194   0.001   0.057   0.078  -0.083  -0.061  -0.089   0.095   0.002   0.003  -0.003   0.064  -0.069   0.020   0.026
 -0.000  -0.373   0.001   0.078   0.159  -0.143  -0.089  -0.173   0.160   0.003   0.005  -0.005   0.038  -0.052  -0.045   0.077
  0.001   0.352  -0.001  -0.083  -0.143   0.168   0.095   0.160  -0.188  -0.003  -0.005   0.005  -0.078   0.034  -0.039  -0.101
  0.000   0.005  -0.000  -0.002  -0.002   0.002   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.001  -0.001
  0.000   0.011  -0.000  -0.002  -0.004   0.004   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.001   0.002   0.002  -0.003
 -0.000  -0.010   0.000   0.002   0.004  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.003  -0.001   0.001   0.004
  0.000   0.133  -0.001  -0.058  -0.035   0.071   0.064   0.038  -0.078  -0.002  -0.001   0.003  -0.016   0.016  -0.002  -0.021
 -0.000  -0.104   0.001   0.064   0.048  -0.031  -0.069  -0.052   0.034   0.002   0.002  -0.001   0.016  -0.008   0.002   0.017
  0.000   0.024  -0.000  -0.018   0.041   0.036   0.020  -0.045  -0.039  -0.001   0.002   0.001  -0.002   0.002   0.006  -0.002
  0.000   0.139  -0.001  -0.024  -0.071   0.093   0.026   0.077  -0.101  -0.001  -0.003   0.004  -0.021   0.017  -0.002  -0.017
 -0.000  -0.081   0.001   0.002   0.023  -0.069  -0.002  -0.025   0.075  -0.000   0.001  -0.003   0.011  -0.010   0.001   0.012
  0.000  -0.012   0.000   0.003   0.004  -0.004  -0.003  -0.004   0.004   0.000   0.000  -0.000  -0.005  -0.000  -0.002   0.002
 -0.000   0.009  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.000  -0.005  -0.001  -0.001
  0.000  -0.004   0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.009   0.001
  0.000  -0.011   0.000   0.002   0.004  -0.004  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001   0.001  -0.006
 -0.000   0.007  -0.000  -0.001  -0.002   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.002   0.003   0.001   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.008   0.000   0.000   0.003  -0.001  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.006  -0.001   0.001   0.002
  0.001   0.005  -0.000   0.001  -0.000   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.005  -0.000  -0.004
 -0.000   0.001  -0.000  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.004  -0.002   0.000
  0.001   0.005  -0.000   0.000  -0.002   0.001   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.002   0.002  -0.005  -0.004
  0.000  -0.001   0.000  -0.001   0.003   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.001   0.000   0.004  -0.005
 -0.000  -0.004   0.000   0.003   0.000   0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001   0.001   0.000   0.005
  0.000   0.002  -0.000  -0.004  -0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -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   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.001  -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      0.2429: real time      0.2435
    STRESS:  cpu time      2.6108: real time      2.6169
    FORCOR:  cpu time      0.4117: real time      0.4127
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1030.87763  1030.87763  1030.87763
  Ewald    1619.58616  1811.59313 -9340.89452  -254.99159  -790.20862 -1765.49642
  Hartree 24385.66525 24548.30513 14933.89003  -226.53609  -759.61525 -1627.31120
  E(xc)   -4579.15113 -4579.72074 -4579.42890     0.45590    -0.00171     0.26239
  Local  -41435.08961-41781.22880-21012.17548   468.33217  1552.52027  3388.53046
  n-local   431.04790   437.03652   423.21602    -3.43803    -0.73003    -3.10472
  augment  3756.77156  3755.20511  3756.29377     2.52208    -0.48983     1.31754
  Kinetic 14789.72002 14777.54517 14788.46727    13.54677    -1.64827     5.95691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.57224    -0.38685     0.24583    -0.10880    -0.17344     0.15495
  in kB      -0.41290    -0.27913     0.17738    -0.07850    -0.12514     0.11180
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2220.48
      direct lattice vectors                 reciprocal lattice vectors
    13.874399958  0.037487266  0.068989148     0.071966411  0.041330686 -0.000581918
    -6.906224287 12.025376092  0.001494378    -0.000222828  0.083029549 -0.000303559
     0.079426688  0.048796470 13.288540208    -0.000373598 -0.000223911  0.075255866

  length of vectors
    13.874622120 13.867429693 13.288867165     0.082992341  0.083030403  0.075257126


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.217E+03 -.211E+03 0.280E+03   -.221E+03 0.213E+03 -.271E+03   0.393E+01 -.186E+01 -.856E+01
   0.187E+02 -.175E+03 -.324E+03   -.813E+01 0.176E+03 0.323E+03   -.105E+02 -.994E+00 0.556E+00
   -.441E+02 -.336E+03 -.356E+03   0.487E+02 0.345E+03 0.358E+03   -.455E+01 -.807E+01 -.185E+01
   -.243E+03 0.278E+02 -.306E+03   0.238E+03 -.360E+02 0.309E+03   0.578E+01 0.820E+01 -.270E+01
   -.368E+03 0.108E+03 -.429E+03   0.357E+03 -.109E+03 0.428E+03   0.113E+02 0.566E+00 0.139E+01
   0.268E+03 -.149E+02 0.234E+03   -.278E+03 0.153E+02 -.237E+03   0.934E+01 -.386E+00 0.266E+01
   0.362E+03 -.282E+03 0.351E+03   -.371E+03 0.282E+03 -.352E+03   0.874E+01 -.355E+00 0.119E+01
   0.190E+03 0.246E+03 0.266E+03   -.184E+03 -.236E+03 -.263E+03   -.596E+01 -.972E+01 -.330E+01
   -.121E+03 0.557E+03 0.367E+03   0.124E+03 -.551E+03 -.365E+03   -.307E+01 -.558E+01 -.211E+01
   -.188E+03 -.195E+03 -.158E+03   0.182E+03 0.203E+03 0.159E+03   0.588E+01 -.803E+01 -.999E+00
   0.254E+03 0.694E+02 -.238E+03   -.250E+03 -.698E+02 0.241E+03   -.398E+01 0.426E+00 -.248E+01
   -.873E+02 -.287E+03 0.187E+03   0.921E+02 0.282E+03 -.191E+03   -.486E+01 0.419E+01 0.325E+01
   0.357E+03 0.224E+02 -.309E+03   -.355E+03 -.281E+02 0.312E+03   -.126E+01 0.569E+01 -.333E+01
   0.640E+02 -.173E+03 0.203E+03   -.756E+02 0.173E+03 -.207E+03   0.117E+02 -.787E+00 0.387E+01
   -.459E+03 -.277E+03 0.316E+03   0.470E+03 0.275E+03 -.323E+03   -.116E+02 0.176E+01 0.622E+01
   0.148E+03 -.119E+03 0.239E+03   -.158E+03 0.123E+03 -.244E+03   0.103E+02 -.441E+01 0.448E+01
   0.404E+03 -.444E+02 0.334E+03   -.405E+03 0.498E+02 -.336E+03   0.153E+01 -.540E+01 0.217E+01
   0.192E+03 -.806E+02 -.100E+03   -.196E+03 0.753E+02 0.104E+03   0.368E+01 0.527E+01 -.364E+01
   -.962E+02 0.224E+03 -.138E+03   0.950E+02 -.221E+03 0.138E+03   0.120E+01 -.347E+01 -.352E-01
   0.520E-01 -.190E+03 -.253E+03   0.211E+01 0.199E+03 0.259E+03   -.216E+01 -.986E+01 -.597E+01
   0.111E+03 0.176E+03 0.191E+03   -.110E+03 -.176E+03 -.191E+03   -.110E+01 0.470E+00 -.555E-01
   -.219E+03 0.243E+02 0.132E+03   0.218E+03 -.198E+02 -.133E+03   0.111E+01 -.446E+01 0.660E+00
   -.218E+02 -.296E+03 -.327E+03   0.226E+02 0.307E+03 0.333E+03   -.737E+00 -.106E+02 -.573E+01
   -.110E+02 0.123E+03 0.858E+02   0.994E+01 -.117E+03 -.823E+02   0.106E+01 -.659E+01 -.368E+01
   -.100E+03 -.722E+01 -.723E+02   0.984E+02 0.107E+02 0.693E+02   0.181E+01 -.365E+01 0.317E+01
   -.145E+02 -.718E+02 0.752E+02   0.130E+02 0.733E+02 -.740E+02   0.153E+01 -.161E+01 -.136E+01
   0.612E+02 0.224E+03 0.111E+03   -.649E+02 -.223E+03 -.110E+03   0.386E+01 -.103E+01 -.149E+01
   -.343E+02 0.871E+02 0.952E+02   0.361E+02 -.818E+02 -.928E+02   -.179E+01 -.548E+01 -.254E+01
   -.102E+03 0.389E+02 -.110E+03   0.971E+02 -.364E+02 0.108E+03   0.542E+01 -.258E+01 0.312E+01
   -.167E+03 0.477E+02 -.143E+03   0.162E+03 -.437E+02 0.140E+03   0.541E+01 -.420E+01 0.356E+01
   0.893E+02 -.301E+01 0.978E+02   -.891E+02 0.259E+01 -.975E+02   -.294E+00 0.387E+00 -.424E+00
   -.151E+03 -.857E+01 0.461E+02   0.151E+03 0.537E+01 -.438E+02   0.204E-01 0.333E+01 -.238E+01
   0.110E+03 0.974E+02 -.100E+03   -.110E+03 -.995E+02 0.982E+02   0.352E+00 0.222E+01 0.237E+01
   0.585E+02 -.676E+02 -.876E+02   -.588E+02 0.685E+02 0.876E+02   0.263E+00 -.101E+01 0.887E-01
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   0.167E+03 0.278E+03 0.264E+03   -.154E+03 -.297E+03 -.280E+03   -.134E+02 0.197E+02 0.165E+02
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   -.245E+03 -.283E+02 0.717E+02   0.266E+03 0.314E+02 -.519E+02   -.210E+02 -.316E+01 -.199E+02
   -.375E+03 -.620E+02 -.920E+02   0.383E+03 0.644E+02 0.645E+02   -.794E+01 -.241E+01 0.276E+02
   0.887E+02 -.167E+03 -.287E+02   -.845E+02 0.160E+03 0.300E+02   -.421E+01 0.709E+01 -.124E+01
   0.131E+03 0.508E+02 -.735E+02   -.122E+03 -.520E+02 0.471E+02   -.882E+01 0.126E+01 0.265E+02
   -.203E+03 0.261E+03 -.417E+02   0.217E+03 -.272E+03 0.431E+02   -.147E+02 0.119E+02 -.134E+01
   0.319E+03 0.409E+02 -.725E+02   -.319E+03 -.418E+02 0.470E+02   0.313E+00 0.829E+00 0.256E+02
   0.815E+02 0.237E+02 -.314E+02   -.786E+02 -.243E+02 0.621E+01   -.290E+01 0.584E+00 0.253E+02
   -.137E+03 0.247E+03 -.367E+02   0.145E+03 -.269E+03 0.152E+02   -.807E+01 0.222E+02 0.215E+02
   -.296E+03 0.386E+03 -.491E+02   0.308E+03 -.401E+03 0.500E+02   -.126E+02 0.150E+02 -.876E+00
   -.136E+03 -.116E+03 0.192E+02   0.135E+03 0.112E+03 0.758E+01   0.730E+00 0.355E+01 -.269E+02
   -.518E+02 -.116E+03 -.758E+02   0.512E+02 0.118E+03 0.537E+02   0.571E+00 -.208E+01 0.222E+02
   -.172E+03 -.262E+03 0.216E+02   0.172E+03 0.260E+03 0.725E+01   -.196E+00 0.156E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.549E+01 0.194E+02 0.900E+01   0.881E-12 0.909E-12 -.297E-12   0.592E+01 -.195E+02 -.887E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19438      3.82171      3.45885        -0.042912      0.019499      0.116715
     -1.51611     10.52264     10.45360         0.020561      0.007976      0.014297
      5.37673      6.66466      6.07489         0.029001      0.016816      0.002523
      1.73807      5.46723     10.37740        -0.048370      0.009351      0.016389
      8.54966      1.54642      6.09352         0.020036      0.012714     -0.031293
     -1.42642     10.74360      7.28959        -0.000052      0.012939     -0.014975
      5.36127      6.62779      2.88499         0.026687     -0.010758     -0.016246
      1.53767      5.48011      7.25795         0.021824      0.015872      0.000676
      8.50457      1.38517      2.97989        -0.041051     -0.048796      0.017777
     -1.41388      2.69063      1.58391         0.020317     -0.002979      0.006867
     -1.43520      5.43130     10.47071        -0.012374      0.060918      0.044530
      2.97927      8.21260      7.15049        -0.061523      0.082250     -0.065541
      5.40236      1.53268      6.21488        -0.035604     -0.029870      0.004246
     10.86045      0.20315     11.73658         0.109964      0.001786     -0.053601
     10.02102      4.18555      2.78238         0.083103     -0.133107      0.003420
     -2.90992      8.12772      7.12799        -0.026312     -0.081159     -0.068418
      4.10446      3.88480      2.79762         0.042799      0.068144     -0.005616
      5.27669      9.40035      1.65523         0.004261     -0.055135     -0.017108
     -3.68033     11.91637      1.52345        -0.053869     -0.063167      0.025491
      1.47793     10.82999     10.62935        -0.001813     -0.037908     -0.004590
      8.48560      9.31532     11.76813         0.034771      0.049866     -0.008504
      1.70828      2.76146     11.71372         0.065642     -0.002494     -0.075006
      8.41942      6.72126      6.22234        -0.033200      0.069624     -0.032215
     -1.51337      5.34625      7.28748        -0.024069      0.008823      0.008004
      8.45068      9.31743      1.59067         0.028967     -0.005074      0.037075
     -3.79189     12.03025     11.66547        -0.035857      0.005592     -0.020913
      5.47899      1.14337      2.98960        -0.041194      0.005599      0.001493
      5.36635      9.46192     11.72874         0.019673      0.026209     -0.039276
      3.09890      8.17937     10.39408        -0.002409      0.014847      0.036327
     10.10883      4.11416      6.03531         0.030495     -0.027456     -0.037965
     -1.30091      2.65652     11.65366        -0.047678     -0.062115     -0.039330
      1.57580     10.90975      7.36123         0.014554     -0.031552      0.020905
     -3.02953      7.97630     10.37073        -0.024372      0.035397      0.006029
      1.61402      2.52759      1.66083        -0.024836     -0.002138      0.041272
     10.87594      0.12124      1.69918         0.016958      0.028549     -0.000199
      8.36746      6.73406      2.95227        -0.029973      0.005479      0.005498
      3.79647      4.09525      6.01973         0.050908      0.003314     -0.013854
     11.67939      1.25785      2.30115         0.016255     -0.016046     -0.012828
     -2.25915      9.16678     11.03516         0.010609     -0.001881      0.003506
      0.21459      5.84998     10.65686         0.019497     -0.019941     -0.007010
     -1.93124      6.65568      6.68846        -0.015823      0.024678      0.012566
      1.81296      6.96697      6.79643        -0.007626     -0.006414     -0.024427
      7.07468      1.93918      6.48762         0.061971     -0.017476     -0.010214
      4.89750     10.79438     11.20703        -0.016478     -0.004411      0.005810
      7.01569      9.66856      1.91482        -0.045640      0.010472      0.007346
     -4.84664     10.93016     11.50938         0.011767     -0.019200     -0.010118
      8.80252      2.89837      2.51921         0.031821      0.047449     -0.007541
      4.54268      5.30351      6.60748         0.011536      0.016222      0.008752
      5.02001      2.44466      2.32742         0.006820     -0.054181      0.008122
      2.23698      9.23782     11.02411        -0.021319      0.041080     -0.009697
      0.16294     10.85611      6.74637         0.013943      0.011206      0.003319
      9.26349      5.18205      6.65810         0.006409     -0.037123      0.009040
      0.10312      2.58807     11.04093        -0.036223      0.026550     -0.006986
      2.17531      1.15383      2.06963         0.030811     -0.037161      0.018602
      6.96619      6.70556      2.33173        -0.014054     -0.004040     -0.013597
     11.50986      4.05621      2.03626        -0.059096      0.002125      0.030024
     -2.58462     11.73474     10.74670        -0.024966      0.009380      0.002687
     -1.93410      4.00967     11.32013        -0.000363     -0.073303      0.047789
     -2.27940      4.16049      6.54501         0.014036      0.012979      0.040429
      4.49557      7.93128      6.44333         0.070731     -0.050114     -0.027345
      4.84183      0.14690      7.04382         0.011702      0.017094     -0.016675
      4.57068      8.29738     10.99089        -0.010011      0.001930     -0.015979
      4.71624      8.00810      2.44360         0.011078      0.013986     -0.011303
     -2.17315     11.98228      2.38876         0.079126      0.058869      0.023354
     -4.50880      7.97274      6.64670         0.044221     -0.005678      0.016770
      2.35451      4.24483     11.17088        -0.025159     -0.010043      0.001528
      2.48435      3.63734      2.22303         0.029092      0.028655     -0.007627
      9.27670      0.09033     11.22135        -0.060627      0.008724     -0.012265
      8.95690      8.15659      2.54003         0.011206      0.006784     -0.035328
      9.10054      0.25883      6.96557        -0.022736      0.050493     -0.012949
      2.29796      4.30954      6.38018        -0.046448      0.000032      0.007544
     -4.50504      8.16812     10.71121        -0.029515      0.000791     -0.002568
      9.38401      0.29145      2.14422         0.008838     -0.005906     -0.042048
      0.21228      2.66956      2.22606        -0.052765      0.000436     -0.011863
     -0.14911     10.73553     11.19273         0.004290      0.005228      0.004336
     -2.51545      6.69969     11.00256        -0.000703     -0.017539      0.029505
     -0.03726      5.03891      6.97591        -0.037607     -0.019705     -0.000031
      2.41580      9.82439      6.72718         0.012095     -0.060653     -0.000069
      4.30319      2.83029      6.67076        -0.000130     -0.014226      0.016735
      6.80739      9.19242     11.34863         0.014472     -0.005101      0.011804
      4.43756     10.80626      2.24389        -0.004645      0.000218      0.000019
      2.58165      1.33351     11.19553        -0.014818      0.001717     -0.007693
      9.25448      5.70405      2.30265        -0.040757      0.088010     -0.029988
      6.80100      6.60596      6.75712        -0.004017      0.011306     -0.020642
      6.97563      0.91081      2.61920         0.020000     -0.009482     -0.008668
     -2.07234      9.50547      6.55154         0.022240      0.018437     -0.002117
      2.67677      6.77690     10.83209        -0.026642     -0.035282     -0.026772
      4.73620      5.34804      2.18455        -0.010864     -0.023297      0.015275
     11.72177      1.58495     11.12002         0.014152      0.032293      0.019876
     -4.47936     10.40461      1.84838         0.016857      0.042526     -0.019221
      9.65764      2.71184      6.49784        -0.039574     -0.002607      0.010505
     -1.19919      2.47103     13.15703         0.014751      0.012298      0.011993
     -1.34334     10.42156      8.87598         0.006311     -0.009852     -0.018566
     -1.79660      5.17481      8.75400         0.022666      0.003670     -0.020910
      3.21087      8.27630      8.90213        -0.016344     -0.002993      0.080895
      5.29032      1.18736      4.48515         0.009942     -0.017291     -0.036364
      5.12645      9.28725     13.21074         0.015354      0.006426     -0.016940
     -3.28904     12.07140     13.10405        -0.017232      0.003603     -0.014791
     10.23341      4.18800      4.54628        -0.013959      0.019151     -0.014348
      5.46262      6.48831      4.47433        -0.005995      0.008829      0.000873
     -2.78640      7.99885      8.89004         0.025871      0.000321      0.002067
      1.94626      5.23612      8.78224        -0.005472      0.005891      0.064664
      3.89669      4.00870      4.52527        -0.009132     -0.005283     -0.023737
     10.92476      0.11924      0.19230         0.004681      0.002746      0.078388
      8.60271      8.82234      0.16246        -0.012385     -0.024032      0.013443
      8.79526      1.15186      4.54631        -0.016540      0.009639      0.053866
      1.51967     10.80050      8.85611        -0.009436      0.004512      0.001941
      1.60166      2.61737      0.14440         0.000589     -0.032006     -0.002515
      8.38370      6.68851      4.44005         0.016309      0.007649      0.033482
 -----------------------------------------------------------------------------------
    total drift:                                0.429719     -0.067780      0.136294


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.39310715 eV

  energy  without entropy=    -1006.39310715  energy(sigma->0) =    -1006.39310715
 
 d Force = 0.2030695E-02[ 0.174E-03, 0.389E-02]  d Energy = 0.2168392E-02-0.138E-03
 d Force = 0.6952518E+01[ 0.698E+01, 0.693E+01]  d Ewald  = 0.1066782E+02-0.372E+01


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


    POTLOK:  cpu time      2.3169: real time      2.3246


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


 stress matrix after NEB project (eV)
     -0.57224     -0.10880      0.15495
     -0.10880     -0.38685     -0.17212
      0.15530     -0.17344      0.24583
  FORCES: max atom, RMS     0.156957    0.054064
  FORCE total and by dimension    0.564441    0.133107
  Stress total and by dimension    0.817952    0.572236


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


 writing wavefunctions
     LOOP+:  cpu time    193.9564: real time    194.4912
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54556. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6644. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9732. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3757.651
                            User time (sec):     3720.960
                          System time (sec):       36.690
                         Elapsed time (sec):     3768.701
  
                   Maximum memory used (kb):      365924.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4476492
                          Major page faults:            0
                 Voluntary context switches:        57394
